#------------------------------------------------------------------------------
#$Date: 2020-07-02 00:27:34 +0300 (Thu, 02 Jul 2020) $
#$Revision: 253631 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517831.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_4517831
loop_
_publ_author_name
'Witzke, Ryan J.'
'Hait, Diptarka'
'Chakarawet, Khetpakorn'
'Head-Gordon, Martin'
'Tilley, T. Don'
_publ_section_title
;
 Bimetallic Mechanism for Alkyne Cyclotrimerization with a Two-Coordinate
 Fe Precatalyst
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              7800
_journal_paper_doi               10.1021/acscatal.0c01828
_journal_year                    2020
_chemical_formula_moiety         'C58 H72 Fe2 N2 Si2, C4 H10 O'
_chemical_formula_sum            'C62 H82 Fe2 N2 O Si2'
_chemical_formula_weight         1039.17
_chemical_name_common            RJW_2_139
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                89.7750(10)
_cell_angle_beta                 87.9100(10)
_cell_angle_gamma                85.7410(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1310(7)
_cell_length_b                   12.8600(7)
_cell_length_c                   18.9741(11)
_cell_measurement_reflns_used    9381
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.40
_cell_volume                     2949.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75561
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.588
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.7896
_exptl_absorpt_correction_T_min  0.7237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0487 before and 0.0331 after correction. The Ratio of minimum to maximum transmission is 0.9165. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         10819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0378
_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)+(0.0605P)²+1.2912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9770
_reflns_number_total             10819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c01828_si_004.cif
_cod_data_source_block           rjw_2_139_0m
_cod_database_code               4517831
_shelx_shelxl_version_number     2014/7
_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   0.945
_shelx_estimated_absorpt_t_min   0.866
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C35(H35), C38(H38), C50(H50), C53(H53)
2.b Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C61(H61A,H61B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
 C46(H46), C47(H47), C48(H48)
2.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C62(H62A,H62B,H62C)
;
_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
C1 C 0.73118(13) 0.17264(13) 0.19185(8) 0.0214(3) Uani 1 1 d . . . . .
C2 C 0.80380(13) 0.24260(12) 0.16329(8) 0.0205(3) Uani 1 1 d . . . . .
C3 C 0.78706(13) 0.35377(12) 0.18688(9) 0.0218(3) Uani 1 1 d . . . . .
C4 C 0.71896(14) 0.37430(12) 0.24708(9) 0.0235(3) Uani 1 1 d . . . . .
C5 C 0.74068(13) 0.05923(12) 0.17672(8) 0.0214(3) Uani 1 1 d . . . . .
C6 C 0.64643(14) 0.00821(13) 0.16201(9) 0.0245(3) Uani 1 1 d . . . . .
H6 H 0.5769 0.0470 0.1598 0.029 Uiso 1 1 calc R . . . .
C7 C 0.65340(15) -0.09869(13) 0.15064(9) 0.0279(4) Uani 1 1 d . . . . .
H7 H 0.5889 -0.1321 0.1397 0.034 Uiso 1 1 calc R . . . .
C8 C 0.75400(15) -0.15717(13) 0.15510(10) 0.0285(4) Uani 1 1 d . . . . .
H8 H 0.7581 -0.2305 0.1481 0.034 Uiso 1 1 calc R . . . .
C9 C 0.84809(15) -0.10796(13) 0.16973(9) 0.0266(4) Uani 1 1 d . . . . .
H9 H 0.9171 -0.1475 0.1729 0.032 Uiso 1 1 calc R . . . .
C10 C 0.84187(14) -0.00065(13) 0.17984(8) 0.0229(3) Uani 1 1 d . . . . .
H10 H 0.9072 0.0327 0.1890 0.027 Uiso 1 1 calc R . . . .
C11 C 0.89797(13) 0.21185(12) 0.11251(9) 0.0216(3) Uani 1 1 d . . . . .
C12 C 0.88123(14) 0.16170(13) 0.04950(9) 0.0257(4) Uani 1 1 d . . . . .
H12 H 0.8083 0.1490 0.0370 0.031 Uiso 1 1 calc R . . . .
C13 C 0.97061(15) 0.12981(14) 0.00442(9) 0.0289(4) Uani 1 1 d . . . . .
H13 H 0.9582 0.0973 -0.0392 0.035 Uiso 1 1 calc R . . . .
C14 C 1.07724(15) 0.14541(14) 0.02308(10) 0.0315(4) Uani 1 1 d . . . . .
H14 H 1.1382 0.1224 -0.0072 0.038 Uiso 1 1 calc R . . . .
C15 C 1.09508(15) 0.19480(15) 0.08614(10) 0.0318(4) Uani 1 1 d . . . . .
H15 H 1.1684 0.2049 0.0993 0.038 Uiso 1 1 calc R . . . .
C16 C 1.00566(14) 0.22955(13) 0.13018(9) 0.0262(4) Uani 1 1 d . . . . .
H16 H 1.0180 0.2655 0.1725 0.031 Uiso 1 1 calc R . . . .
C17 C 0.84161(13) 0.43538(13) 0.14532(9) 0.0245(4) Uani 1 1 d . . . . .
C18 C 0.82503(14) 0.44584(14) 0.07353(10) 0.0293(4) Uani 1 1 d . . . . .
H18 H 0.7827 0.3979 0.0503 0.035 Uiso 1 1 calc R . . . .
C19 C 0.87011(16) 0.52631(15) 0.03533(11) 0.0373(5) Uani 1 1 d . . . . .
H19 H 0.8579 0.5335 -0.0137 0.045 Uiso 1 1 calc R . . . .
C20 C 0.93265(17) 0.59582(15) 0.06884(12) 0.0412(5) Uani 1 1 d . . . . .
H20 H 0.9630 0.6508 0.0428 0.049 Uiso 1 1 calc R . . . .
C21 C 0.95089(16) 0.58525(14) 0.14009(12) 0.0384(5) Uani 1 1 d . . . . .
H21 H 0.9945 0.6325 0.1629 0.046 Uiso 1 1 calc R . . . .
C22 C 0.90534(15) 0.50536(13) 0.17833(10) 0.0297(4) Uani 1 1 d . . . . .
H22 H 0.9178 0.4985 0.2273 0.036 Uiso 1 1 calc R . . . .
C23 C 0.68695(14) 0.48051(13) 0.27475(10) 0.0287(4) Uani 1 1 d . . . . .
C24 C 0.64895(16) 0.56140(14) 0.22928(12) 0.0382(5) Uani 1 1 d . . . . .
H24 H 0.6472 0.5490 0.1800 0.046 Uiso 1 1 calc R . . . .
C25 C 0.61425(19) 0.65863(16) 0.25598(14) 0.0519(6) Uani 1 1 d . . . . .
H25 H 0.5875 0.7122 0.2251 0.062 Uiso 1 1 calc R . . . .
C26 C 0.6182(2) 0.67830(16) 0.32674(16) 0.0589(7) Uani 1 1 d . . . . .
H26 H 0.5955 0.7458 0.3445 0.071 Uiso 1 1 calc R . . . .
C27 C 0.6549(2) 0.60047(18) 0.37205(14) 0.0528(6) Uani 1 1 d . . . . .
H27 H 0.6574 0.6146 0.4210 0.063 Uiso 1 1 calc R . . . .
C28 C 0.68872(16) 0.50057(15) 0.34664(11) 0.0367(4) Uani 1 1 d . . . . .
H28 H 0.7127 0.4469 0.3783 0.044 Uiso 1 1 calc R . . . .
C29 C 0.79011(16) 0.25404(14) 0.43409(9) 0.0299(4) Uani 1 1 d . . . . .
C30 C 0.88210(17) 0.30972(15) 0.44999(10) 0.0332(4) Uani 1 1 d . . . . .
C31 C 0.86905(19) 0.38825(17) 0.50079(11) 0.0437(5) Uani 1 1 d . . . . .
H31 H 0.9304 0.4266 0.5112 0.052 Uiso 1 1 calc R . . . .
C32 C 0.7681(2) 0.41162(18) 0.53650(12) 0.0492(6) Uani 1 1 d . . . . .
H32 H 0.7604 0.4660 0.5705 0.059 Uiso 1 1 calc R . . . .
C33 C 0.6798(2) 0.35530(18) 0.52216(11) 0.0450(5) Uani 1 1 d . . . . .
H33 H 0.6113 0.3705 0.5473 0.054 Uiso 1 1 calc R . . . .
C34 C 0.68787(17) 0.27611(15) 0.47143(10) 0.0355(4) Uani 1 1 d . . . . .
C35 C 0.58586(17) 0.21957(16) 0.45652(11) 0.0404(5) Uani 1 1 d . . . . .
H35 H 0.6080 0.1644 0.4207 0.049 Uiso 1 1 calc R . . . .
C36 C 0.49762(19) 0.29471(18) 0.42425(13) 0.0483(5) Uani 1 1 d . . . . .
H36A H 0.4751 0.3506 0.4579 0.072 Uiso 1 1 calc GR . . . .
H36B H 0.4333 0.2567 0.4133 0.072 Uiso 1 1 calc GR . . . .
H36C H 0.5280 0.3249 0.3809 0.072 Uiso 1 1 calc GR . . . .
C37 C 0.5383(2) 0.1658(2) 0.52143(15) 0.0630(7) Uani 1 1 d . . . . .
H37A H 0.5947 0.1156 0.5400 0.094 Uiso 1 1 calc GR . . . .
H37B H 0.4740 0.1293 0.5084 0.094 Uiso 1 1 calc GR . . . .
H37C H 0.5157 0.2181 0.5576 0.094 Uiso 1 1 calc GR . . . .
C38 C 0.99292(16) 0.28920(16) 0.41107(11) 0.0366(4) Uani 1 1 d . . . . .
H38 H 0.9944 0.2180 0.3898 0.044 Uiso 1 1 calc R . . . .
C39 C 1.09164(19) 0.29016(18) 0.45934(13) 0.0492(6) Uani 1 1 d . . . . .
H39A H 1.0962 0.3606 0.4779 0.074 Uiso 1 1 calc GR . . . .
H39B H 1.1600 0.2689 0.4324 0.074 Uiso 1 1 calc GR . . . .
H39C H 1.0818 0.2415 0.4986 0.074 Uiso 1 1 calc GR . . . .
C40 C 1.0044(2) 0.3662(2) 0.35110(13) 0.0527(6) Uani 1 1 d . . . . .
H40A H 0.9454 0.3589 0.3179 0.079 Uiso 1 1 calc GR . . . .
H40B H 1.0765 0.3522 0.3266 0.079 Uiso 1 1 calc GR . . . .
H40C H 0.9987 0.4373 0.3700 0.079 Uiso 1 1 calc GR . . . .
C41 C 0.96746(16) 0.00144(15) 0.35229(11) 0.0348(4) Uani 1 1 d . . . . .
H41A H 0.9652 0.0200 0.3022 0.052 Uiso 1 1 calc GR . . . .
H41B H 0.9796 -0.0744 0.3571 0.052 Uiso 1 1 calc GR . . . .
H41C H 1.0279 0.0349 0.3738 0.052 Uiso 1 1 calc GR . . . .
C42 C 0.72453(16) -0.03692(14) 0.36748(11) 0.0344(4) Uani 1 1 d . . . . .
H42A H 0.6539 -0.0159 0.3919 0.052 Uiso 1 1 calc GR . . . .
H42B H 0.7459 -0.1101 0.3783 0.052 Uiso 1 1 calc GR . . . .
H42C H 0.7168 -0.0286 0.3165 0.052 Uiso 1 1 calc GR . . . .
C43 C 0.84628(19) 0.03153(17) 0.49502(11) 0.0420(5) Uani 1 1 d . . . . .
H43A H 0.9011 0.0773 0.5114 0.063 Uiso 1 1 calc GR . . . .
H43B H 0.8700 -0.0411 0.5060 0.063 Uiso 1 1 calc GR . . . .
H43C H 0.7745 0.0503 0.5188 0.063 Uiso 1 1 calc GR . . . .
C44 C 0.41305(13) 0.21675(13) 0.15663(9) 0.0248(4) Uani 1 1 d . . . . .
C45 C 0.42720(14) 0.20498(14) 0.08258(10) 0.0279(4) Uani 1 1 d . . . . .
C46 C 0.39605(15) 0.11420(15) 0.05092(10) 0.0327(4) Uani 1 1 d . . . . .
H46 H 0.4059 0.1061 0.0013 0.039 Uiso 1 1 calc R . . . .
C47 C 0.35133(15) 0.03621(15) 0.09021(11) 0.0335(4) Uani 1 1 d . . . . .
H47 H 0.3311 -0.0252 0.0679 0.040 Uiso 1 1 calc R . . . .
C48 C 0.33613(15) 0.04835(14) 0.16252(11) 0.0322(4) Uani 1 1 d . . . . .
H48 H 0.3047 -0.0052 0.1894 0.039 Uiso 1 1 calc R . . . .
C49 C 0.36578(14) 0.13712(13) 0.19676(10) 0.0278(4) Uani 1 1 d . . . . .
C50 C 0.35117(15) 0.14401(14) 0.27661(10) 0.0306(4) Uani 1 1 d . . . . .
H50 H 0.3572 0.2182 0.2905 0.037 Uiso 1 1 calc R . . . .
C51 C 0.23853(18) 0.11146(17) 0.30401(12) 0.0427(5) Uani 1 1 d . . . . .
H51A H 0.1796 0.1529 0.2804 0.064 Uiso 1 1 calc GR . . . .
H51B H 0.2310 0.1233 0.3550 0.064 Uiso 1 1 calc GR . . . .
H51C H 0.2329 0.0373 0.2941 0.064 Uiso 1 1 calc GR . . . .
C52 C 0.44409(18) 0.07737(16) 0.31153(11) 0.0389(5) Uani 1 1 d . . . . .
H52A H 0.4427 0.0047 0.2964 0.058 Uiso 1 1 calc GR . . . .
H52B H 0.4334 0.0815 0.3629 0.058 Uiso 1 1 calc GR . . . .
H52C H 0.5156 0.1033 0.2976 0.058 Uiso 1 1 calc GR . . . .
C53 C 0.47499(15) 0.28871(14) 0.03667(10) 0.0295(4) Uani 1 1 d . . . . .
H53 H 0.4947 0.3459 0.0684 0.035 Uiso 1 1 calc R . . . .
C54 C 0.38934(18) 0.33524(18) -0.01407(12) 0.0449(5) Uani 1 1 d . . . . .
H54A H 0.3731 0.2822 -0.0484 0.067 Uiso 1 1 calc GR . . . .
H54B H 0.4187 0.3947 -0.0389 0.067 Uiso 1 1 calc GR . . . .
H54C H 0.3213 0.3586 0.0126 0.067 Uiso 1 1 calc GR . . . .
C55 C 0.58045(17) 0.24741(18) -0.00356(13) 0.0457(5) Uani 1 1 d . . . . .
H55A H 0.6346 0.2191 0.0299 0.069 Uiso 1 1 calc GR . . . .
H55B H 0.6113 0.3044 -0.0304 0.069 Uiso 1 1 calc GR . . . .
H55C H 0.5631 0.1923 -0.0360 0.069 Uiso 1 1 calc GR . . . .
C56 C 0.21635(15) 0.38889(16) 0.19227(12) 0.0379(5) Uani 1 1 d . . . . .
H56A H 0.2056 0.3740 0.1425 0.057 Uiso 1 1 calc GR . . . .
H56B H 0.1668 0.4490 0.2072 0.057 Uiso 1 1 calc GR . . . .
H56C H 0.1998 0.3280 0.2209 0.057 Uiso 1 1 calc GR . . . .
C57 C 0.37683(16) 0.46995(15) 0.29480(10) 0.0346(4) Uani 1 1 d . . . . .
H57A H 0.3513 0.4195 0.3294 0.052 Uiso 1 1 calc GR . . . .
H57B H 0.3320 0.5362 0.3004 0.052 Uiso 1 1 calc GR . . . .
H57C H 0.4546 0.4812 0.3022 0.052 Uiso 1 1 calc GR . . . .
C58 C 0.39089(19) 0.52478(15) 0.13951(11) 0.0400(5) Uani 1 1 d . . . . .
H58A H 0.4693 0.5383 0.1399 0.060 Uiso 1 1 calc GR . . . .
H58B H 0.3455 0.5884 0.1527 0.060 Uiso 1 1 calc GR . . . .
H58C H 0.3726 0.5031 0.0921 0.060 Uiso 1 1 calc GR . . . .
C59 C 0.9299(2) 0.6942(2) 0.33171(15) 0.0601(7) Uani 1 1 d . . . . .
H59A H 0.8945 0.7652 0.3337 0.090 Uiso 1 1 calc GR . . . .
H59B H 0.9163 0.6588 0.3766 0.090 Uiso 1 1 calc GR . . . .
H59C H 0.8992 0.6557 0.2935 0.090 Uiso 1 1 calc GR . . . .
C60 C 1.0520(2) 0.69880(19) 0.31846(13) 0.0535(6) Uani 1 1 d . . . . .
H60A H 1.0834 0.7380 0.3568 0.064 Uiso 1 1 calc R . . . .
H60B H 1.0885 0.6273 0.3176 0.064 Uiso 1 1 calc R . . . .
C61 C 1.18477(18) 0.75964(17) 0.23698(13) 0.0471(5) Uani 1 1 d . . . . .
H61A H 1.2275 0.6914 0.2414 0.057 Uiso 1 1 calc R . . . .
H61B H 1.2138 0.8089 0.2704 0.057 Uiso 1 1 calc R . . . .
C62 C 1.1969(2) 0.79980(19) 0.16333(13) 0.0513(6) Uani 1 1 d . . . . .
H62A H 1.1681 0.7507 0.1305 0.077 Uiso 1 1 calc GR . . . .
H62B H 1.2753 0.8072 0.1516 0.077 Uiso 1 1 calc GR . . . .
H62C H 1.1554 0.8678 0.1596 0.077 Uiso 1 1 calc GR . . . .
N1 N 0.44992(12) 0.30636(11) 0.19097(8) 0.0248(3) Uani 1 1 d . . . . .
N2 N 0.79962(12) 0.17762(11) 0.37886(7) 0.0252(3) Uani 1 1 d . . . . .
Si1 Si 0.36270(4) 0.41863(4) 0.20409(3) 0.02771(12) Uani 1 1 d . . . . .
Si2 Si 0.83337(4) 0.04681(4) 0.39759(3) 0.02682(12) Uani 1 1 d . . . . .
Fe1 Fe 0.60168(2) 0.28305(2) 0.20860(2) 0.02227(8) Uani 1 1 d . . . . .
Fe2 Fe 0.75815(2) 0.23219(2) 0.29072(2) 0.02192(8) Uani 1 1 d . . . . .
O1 O 1.07165(12) 0.74856(11) 0.25306(8) 0.0403(3) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 123.73(14) . . ?
C2 C1 Fe1 95.02(10) . . ?
C2 C1 Fe2 88.20(10) . . ?
C5 C1 Fe1 134.79(12) . . ?
C5 C1 Fe2 122.51(11) . . ?
Fe1 C1 Fe2 76.12(5) . . ?
C1 C2 C3 117.33(14) . . ?
C1 C2 C11 123.82(14) . . ?
C1 C2 Fe2 57.25(9) . . ?
C3 C2 C11 118.83(14) . . ?
C3 C2 Fe2 75.36(9) . . ?
C11 C2 Fe2 138.97(11) . . ?
C2 C3 Fe1 75.76(9) . . ?
C4 C3 C2 116.96(14) . . ?
C4 C3 C17 124.02(14) . . ?
C4 C3 Fe1 55.44(9) . . ?
C17 C3 C2 119.01(14) . . ?
C17 C3 Fe1 141.12(11) . . ?
C3 C4 C23 124.09(15) . . ?
C3 C4 Fe1 90.64(11) . . ?
C3 C4 Fe2 93.62(11) . . ?
C23 C4 Fe1 120.75(12) . . ?
C23 C4 Fe2 135.31(13) . . ?
Fe2 C4 Fe1 76.78(6) . . ?
C6 C5 C1 120.03(14) . . ?
C6 C5 C10 118.11(15) . . ?
C10 C5 C1 121.80(15) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.64(16) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.53(17) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.60(16) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.06(16) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 121.05(16) . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C2 121.51(15) . . ?
C12 C11 C16 119.01(15) . . ?
C16 C11 C2 119.41(15) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.54(16) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.08(17) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.89(16) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.06(17) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.36(17) . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C3 120.18(16) . . ?
C18 C17 C22 119.08(16) . . ?
C22 C17 C3 120.67(16) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.35(18) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.02(19) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.08(18) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.92(19) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.53(19) . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C4 120.77(17) . . ?
C28 C23 C4 120.37(17) . . ?
C28 C23 C24 118.78(17) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.7(2) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 119.6(2) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C34 119.73(17) . . ?
C30 C29 N2 119.95(16) . . ?
C34 C29 N2 120.29(17) . . ?
C29 C30 C38 121.56(16) . . ?
C31 C30 C29 118.96(19) . . ?
C31 C30 C38 119.44(18) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(2) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.33(19) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.7(2) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 C35 122.28(17) . . ?
C33 C34 C29 118.8(2) . . ?
C33 C34 C35 118.88(18) . . ?
C34 C35 H35 107.5 . . ?
C34 C35 C36 110.24(18) . . ?
C34 C35 C37 113.2(2) . . ?
C36 C35 H35 107.5 . . ?
C37 C35 H35 107.5 . . ?
C37 C35 C36 110.55(19) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38 107.4 . . ?
C30 C38 C39 113.28(17) . . ?
C39 C38 H38 107.4 . . ?
C40 C38 C30 110.42(17) . . ?
C40 C38 H38 107.4 . . ?
C40 C38 C39 110.56(19) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
C45 C44 N1 120.43(15) . . ?
C49 C44 C45 119.26(16) . . ?
C49 C44 N1 120.27(16) . . ?
C44 C45 C53 121.63(16) . . ?
C46 C45 C44 119.25(17) . . ?
C46 C45 C53 119.12(17) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.39(18) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.35(17) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.64(18) . . ?
C49 C48 H48 119.2 . . ?
C44 C49 C50 121.69(16) . . ?
C48 C49 C44 119.10(17) . . ?
C48 C49 C50 119.16(16) . . ?
C49 C50 H50 107.9 . . ?
C49 C50 C51 112.95(17) . . ?
C49 C50 C52 110.06(15) . . ?
C51 C50 H50 107.9 . . ?
C51 C50 C52 109.92(16) . . ?
C52 C50 H50 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C53 H53 107.7 . . ?
C45 C53 C54 110.94(16) . . ?
C45 C53 C55 111.67(15) . . ?
C54 C53 H53 107.7 . . ?
C55 C53 H53 107.7 . . ?
C55 C53 C54 110.82(17) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
C59 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
O1 C60 C59 109.4(2) . . ?
O1 C60 H60A 109.8 . . ?
O1 C60 H60B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
O1 C61 H61A 109.9 . . ?
O1 C61 H61B 109.9 . . ?
O1 C61 C62 108.91(18) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C44 N1 Si1 121.27(11) . . ?
C44 N1 Fe1 109.30(10) . . ?
Si1 N1 Fe1 129.19(8) . . ?
C29 N2 Si2 120.72(12) . . ?
C29 N2 Fe2 113.18(11) . . ?
Si2 N2 Fe2 125.81(8) . . ?
C56 Si1 C58 106.07(10) . . ?
C57 Si1 C56 109.33(9) . . ?
C57 Si1 C58 108.29(10) . . ?
N1 Si1 C56 109.85(8) . . ?
N1 Si1 C57 110.07(8) . . ?
N1 Si1 C58 113.11(8) . . ?
C41 Si2 C42 108.16(9) . . ?
C41 Si2 C43 109.21(10) . . ?
C43 Si2 C42 109.10(10) . . ?
N2 Si2 C41 110.44(8) . . ?
N2 Si2 C42 111.19(8) . . ?
N2 Si2 C43 108.70(9) . . ?
C1 Fe1 C3 64.80(6) . . ?
C1 Fe1 C4 85.35(7) . . ?
C1 Fe1 Fe2 52.31(5) . . ?
C3 Fe1 Fe2 60.37(4) . . ?
C4 Fe1 C3 33.92(6) . . ?
C4 Fe1 Fe2 51.07(5) . . ?
N1 Fe1 C1 140.28(6) . . ?
N1 Fe1 C3 143.62(6) . . ?
N1 Fe1 C4 134.07(6) . . ?
N1 Fe1 Fe2 151.20(5) . . ?
C1 Fe2 C2 34.55(6) . . ?
C1 Fe2 Fe1 51.57(4) . . ?
C2 Fe2 Fe1 62.07(4) . . ?
C4 Fe2 C1 85.60(7) . . ?
C4 Fe2 C2 65.74(6) . . ?
C4 Fe2 Fe1 52.15(5) . . ?
N2 Fe2 C1 136.44(6) . . ?
N2 Fe2 C2 146.85(6) . . ?
N2 Fe2 C4 137.95(7) . . ?
N2 Fe2 Fe1 147.30(5) . . ?
C61 O1 C60 113.56(17) . . ?
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
C1 C2 1.399(2) . ?
C1 C5 1.483(2) . ?
C1 Fe1 2.0545(16) . ?
C1 Fe2 2.0752(16) . ?
C2 C3 1.497(2) . ?
C2 C11 1.498(2) . ?
C2 Fe2 2.4661(16) . ?
C3 C4 1.399(2) . ?
C3 C17 1.490(2) . ?
C3 Fe1 2.5076(16) . ?
C4 C23 1.485(2) . ?
C4 Fe1 2.0651(17) . ?
C4 Fe2 2.0345(16) . ?
C5 C6 1.397(2) . ?
C5 C10 1.403(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(2) . ?
C11 C16 1.396(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 C22 1.394(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.411(3) . ?
C23 C28 1.390(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.401(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.412(3) . ?
C29 C34 1.416(3) . ?
C29 N2 1.435(2) . ?
C30 C31 1.395(3) . ?
C30 C38 1.516(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(3) . ?
C34 C35 1.517(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.531(3) . ?
C35 C37 1.526(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.535(3) . ?
C38 C40 1.515(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 Si2 1.867(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 Si2 1.871(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 Si2 1.869(2) . ?
C44 C45 1.417(3) . ?
C44 C49 1.417(2) . ?
C44 N1 1.434(2) . ?
C45 C46 1.398(3) . ?
C45 C53 1.518(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(3) . ?
C49 C50 1.521(3) . ?
C50 H50 1.0000 . ?
C50 C51 1.531(3) . ?
C50 C52 1.533(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.530(3) . ?
C53 C55 1.527(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 Si1 1.865(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 Si1 1.864(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 Si1 1.873(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C60 1.498(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 O1 1.414(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.494(3) . ?
C61 O1 1.412(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N1 Si1 1.7386(14) . ?
N1 Fe1 1.8850(14) . ?
N2 Si2 1.7399(15) . ?
N2 Fe2 1.8820(14) . ?
Fe1 Fe2 2.5460(3) . ?
