#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:10:25 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 292936 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/10/1571006.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_1571006
loop_
_publ_author_name
'Juda, Cristin E.'
'Handford, Rex C.'
'Bartholomew, Amymarie K.'
'Powers, Tamara M.'
'Gu, Nina X.'
'Meyer, Elisabeth'
'Roth, Nikolaj'
'Chen, Yu-Sheng'
'Zheng, Shao-Liang'
'Betley, Theodore A.'
_publ_section_title
;
 Cluster dynamics of heterometallic trinuclear clusters during ligand
 substitution, redox chemistry, and group transfer processes.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              8242
_journal_page_last               8248
_journal_paper_doi               10.1039/d3sc03606e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C54 H88.5 Fe3 N7 O1.75 Si3'
_chemical_formula_weight         1115.63
_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-2014/7
_audit_update_record
;
2020-03-27 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.166(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4451(12)
_cell_length_b                   27.261(3)
_cell_length_c                   21.186(3)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.9345
_cell_measurement_theta_min      2.2145
_cell_volume                     5897.1(13)
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            99679
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         14.997
_diffrn_reflns_theta_min         1.423
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2382
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         12080
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+2.2682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9217
_reflns_number_total             12080
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03606e2.cif
_cod_data_source_block           zsl
_cod_depositor_comments
'Adding full bibliography for 1571003--1571015.cif.'
_cod_original_cell_volume        5897.2(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C54 H88.50 Fe3 N7 O1.75 Si3'
_cod_database_code               1571006
_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.
;
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 0.60423(3) 0.41105(2) 0.69081(2) 0.01553(9) Uani 1 1 d . . . . .
Fe2 Fe 0.73610(3) 0.32889(2) 0.68373(2) 0.01494(9) Uani 1 1 d . . . . .
Fe3 Fe 0.51194(3) 0.33987(2) 0.61016(2) 0.01579(9) Uani 1 1 d . . . . .
Si1 Si 0.50173(8) 0.50812(3) 0.75279(4) 0.02470(18) Uani 1 1 d . . . . .
Si2 Si 0.59782(7) 0.34074(3) 0.81896(3) 0.01774(16) Uani 1 1 d . . . . .
Si3 Si 0.29128(7) 0.25710(3) 0.58057(3) 0.01993(16) Uani 1 1 d . . . . .
N1 N 0.5162(2) 0.41012(8) 0.59132(10) 0.0204(5) Uani 1 1 d . . . . .
N2 N 0.4723(2) 0.46134(8) 0.69663(10) 0.0202(5) Uani 1 1 d . . . . .
N3 N 0.7898(2) 0.40513(8) 0.67658(10) 0.0190(5) Uani 1 1 d . . . . .
N4 N 0.69608(19) 0.36355(7) 0.76703(9) 0.0151(4) Uani 1 1 d . . . . .
N5 N 0.6843(2) 0.31800(8) 0.58684(10) 0.0180(5) Uani 1 1 d . . . . .
N6 N 0.4573(2) 0.27195(8) 0.59924(10) 0.0172(4) Uani 1 1 d . . . . .
N7 N 0.8882(2) 0.27553(8) 0.71547(10) 0.0187(5) Uani 1 1 d . . . . .
C1 C 0.5975(3) 0.42620(10) 0.54425(13) 0.0255(6) Uani 1 1 d . . . . .
H1 H 0.5434 0.4488 0.5138 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7207(3) 0.45471(10) 0.57715(14) 0.0285(6) Uani 1 1 d . . . . .
H2A H 0.6956 0.4795 0.6050 0.034 Uiso 1 1 calc R U . . .
H2B H 0.7560 0.4715 0.5442 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8296(3) 0.42249(10) 0.61759(13) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.9083 0.4427 0.6306 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8630(3) 0.37930(10) 0.57697(14) 0.0265(6) Uani 1 1 d . . . . .
H4A H 0.9229 0.3574 0.6049 0.032 Uiso 1 1 calc R U . . .
H4B H 0.9079 0.3920 0.5447 0.032 Uiso 1 1 calc R U . . .
C5 C 0.7429(3) 0.34952(10) 0.54258(13) 0.0233(6) Uani 1 1 d . . . . .
H5 H 0.7718 0.3278 0.5114 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6377(3) 0.38424(10) 0.50417(12) 0.0267(6) Uani 1 1 d . . . . .
H6A H 0.6706 0.3982 0.4686 0.032 Uiso 1 1 calc R U . . .
H6B H 0.5604 0.3651 0.4859 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3917(3) 0.43409(9) 0.58641(13) 0.0214(6) Uani 1 1 d . . . . .
C8 C 0.2936(3) 0.43234(10) 0.53048(14) 0.0278(6) Uani 1 1 d . . . . .
H8 H 0.3101 0.4171 0.4938 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1705(3) 0.45327(11) 0.52890(14) 0.0305(7) Uani 1 1 d . . . . .
H9 H 0.1060 0.4523 0.4912 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1459(3) 0.47531(11) 0.58347(15) 0.0314(7) Uani 1 1 d . . . . .
H10 H 0.0637 0.4887 0.5829 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2430(3) 0.47780(10) 0.63965(14) 0.0255(6) Uani 1 1 d . . . . .
H11 H 0.2239 0.4926 0.6762 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3694(2) 0.45855(9) 0.64261(13) 0.0197(5) Uani 1 1 d . . . . .
C13 C 0.4994(3) 0.57184(10) 0.71343(16) 0.0346(7) Uani 1 1 d . . . . .
C14 C 0.5766(4) 0.60794(12) 0.76417(19) 0.0505(10) Uani 1 1 d . . . . .
H14A H 0.5392 0.6079 0.8019 0.076 Uiso 1 1 calc R U . . .
H14B H 0.5718 0.6404 0.7462 0.076 Uiso 1 1 calc R U . . .
H14C H 0.6665 0.5978 0.7758 0.076 Uiso 1 1 calc R U . . .
C15 C 0.3604(4) 0.59281(12) 0.68961(19) 0.0517(10) Uani 1 1 d . . . . .
H15A H 0.3126 0.5723 0.6559 0.078 Uiso 1 1 calc R U . . .
H15B H 0.3662 0.6254 0.6733 0.078 Uiso 1 1 calc R U . . .
H15C H 0.3158 0.5938 0.7249 0.078 Uiso 1 1 calc R U . . .
C16 C 0.5666(4) 0.56911(12) 0.65561(17) 0.0461(9) Uani 1 1 d . . . . .
H16A H 0.6539 0.5566 0.6697 0.069 Uiso 1 1 calc R U . . .
H16B H 0.5701 0.6013 0.6377 0.069 Uiso 1 1 calc R U . . .
H16C H 0.5177 0.5477 0.6234 0.069 Uiso 1 1 calc R U . . .
C17 C 0.3889(3) 0.50799(13) 0.81150(16) 0.0422(8) Uani 1 1 d . . . . .
H17A H 0.2996 0.5084 0.7881 0.063 Uiso 1 1 calc R U . . .
H17B H 0.4056 0.5365 0.8386 0.063 Uiso 1 1 calc R U . . .
H17C H 0.4041 0.4790 0.8377 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6721(3) 0.49707(10) 0.80115(14) 0.0275(6) Uani 1 1 d . . . . .
H18A H 0.6799 0.4636 0.8157 0.041 Uiso 1 1 calc R U . . .
H18B H 0.6889 0.5186 0.8378 0.041 Uiso 1 1 calc R U . . .
H18C H 0.7344 0.5033 0.7747 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8810(2) 0.40314(9) 0.73593(13) 0.0191(5) Uani 1 1 d . . . . .
C20 C 1.0132(3) 0.41813(10) 0.74855(15) 0.0268(6) Uani 1 1 d . . . . .
H20 H 1.0486 0.4315 0.7156 0.032 Uiso 1 1 calc R U . . .
C21 C 1.0907(3) 0.41300(11) 0.81040(16) 0.0339(7) Uani 1 1 d . . . . .
H21 H 1.1773 0.4235 0.8187 0.041 Uiso 1 1 calc R U . . .
C22 C 1.0399(3) 0.39254(10) 0.85911(15) 0.0321(7) Uani 1 1 d . . . . .
H22 H 1.0926 0.3896 0.9002 0.038 Uiso 1 1 calc R U . . .
C23 C 0.9100(3) 0.37596(9) 0.84782(13) 0.0236(6) Uani 1 1 d . . . . .
H23 H 0.8780 0.3615 0.8811 0.028 Uiso 1 1 calc R U . . .
C24 C 0.8280(2) 0.38108(9) 0.78653(12) 0.0183(5) Uani 1 1 d . . . . .
C25 C 0.6236(2) 0.27245(9) 0.83507(12) 0.0197(5) Uani 1 1 d . . . . .
C26 C 0.5423(3) 0.25458(11) 0.88373(14) 0.0289(6) Uani 1 1 d . . . . .
H26A H 0.5742 0.2699 0.9248 0.043 Uiso 1 1 calc R U . . .
H26B H 0.5503 0.2196 0.8884 0.043 Uiso 1 1 calc R U . . .
H26C H 0.4520 0.2631 0.8682 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7685(3) 0.26000(10) 0.86319(13) 0.0229(6) Uani 1 1 d . . . . .
H27A H 0.8212 0.2705 0.8337 0.034 Uiso 1 1 calc R U . . .
H27B H 0.7777 0.2252 0.8697 0.034 Uiso 1 1 calc R U . . .
H27C H 0.7967 0.2765 0.9037 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5763(3) 0.24373(10) 0.77142(13) 0.0270(6) Uani 1 1 d . . . . .
H28A H 0.4823 0.2442 0.7601 0.041 Uiso 1 1 calc R U . . .
H28B H 0.6063 0.2104 0.7771 0.041 Uiso 1 1 calc R U . . .
H28C H 0.6109 0.2588 0.7376 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4230(3) 0.34986(11) 0.77636(14) 0.0286(7) Uani 1 1 d . . . . .
H29A H 0.4073 0.3841 0.7673 0.043 Uiso 1 1 calc R U . . .
H29B H 0.3660 0.3385 0.8034 0.043 Uiso 1 1 calc R U . . .
H29C H 0.4062 0.3317 0.7367 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6216(3) 0.37509(11) 0.89716(13) 0.0309(7) Uani 1 1 d . . . . .
H30A H 0.6987 0.3632 0.9261 0.046 Uiso 1 1 calc R U . . .
H30B H 0.5468 0.3702 0.9161 0.046 Uiso 1 1 calc R U . . .
H30C H 0.6313 0.4094 0.8893 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6753(2) 0.26646(9) 0.57514(11) 0.0176(5) Uani 1 1 d . . . . .
C32 C 0.7765(3) 0.23887(10) 0.55852(12) 0.0218(6) Uani 1 1 d . . . . .
H32 H 0.8498 0.2548 0.5501 0.026 Uiso 1 1 calc R U . . .
C33 C 0.7691(3) 0.18822(11) 0.55436(13) 0.0272(6) Uani 1 1 d . . . . .
H33 H 0.8359 0.1704 0.5422 0.033 Uiso 1 1 calc R U . . .
C34 C 0.6614(3) 0.16433(10) 0.56854(14) 0.0289(7) Uani 1 1 d . . . . .
H34 H 0.6576 0.1303 0.5673 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5584(3) 0.19106(10) 0.58467(13) 0.0244(6) Uani 1 1 d . . . . .
H35 H 0.4873 0.1744 0.5943 0.029 Uiso 1 1 calc R U . . .
C36 C 0.5601(2) 0.24257(9) 0.58655(11) 0.0185(5) Uani 1 1 d . . . . .
C37 C 0.2290(3) 0.24918(11) 0.48944(13) 0.0267(6) Uani 1 1 d . . . . .
C38 C 0.0771(3) 0.24772(15) 0.47315(15) 0.0460(9) Uani 1 1 d . . . . .
H38A H 0.0472 0.2214 0.4965 0.069 Uiso 1 1 calc R U . . .
H38B H 0.0467 0.2425 0.4276 0.069 Uiso 1 1 calc R U . . .
H38C H 0.0434 0.2783 0.4852 0.069 Uiso 1 1 calc R U . . .
C39 C 0.2744(3) 0.29299(11) 0.45423(13) 0.0311(7) Uani 1 1 d . . . . .
H39A H 0.2432 0.3229 0.4696 0.047 Uiso 1 1 calc R U . . .
H39B H 0.2400 0.2900 0.4087 0.047 Uiso 1 1 calc R U . . .
H39C H 0.3683 0.2935 0.4624 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2792(3) 0.20147(12) 0.46451(14) 0.0363(7) Uani 1 1 d . . . . .
H40A H 0.3731 0.2022 0.4722 0.054 Uiso 1 1 calc R U . . .
H40B H 0.2440 0.1984 0.4190 0.054 Uiso 1 1 calc R U . . .
H40C H 0.2518 0.1740 0.4867 0.054 Uiso 1 1 calc R U . . .
C41 C 0.2436(3) 0.20159(11) 0.62278(14) 0.0307(7) Uani 1 1 d . . . . .
H41A H 0.2695 0.1725 0.6032 0.046 Uiso 1 1 calc R U . . .
H41B H 0.1505 0.2014 0.6192 0.046 Uiso 1 1 calc R U . . .
H41C H 0.2866 0.2025 0.6675 0.046 Uiso 1 1 calc R U . . .
C42 C 0.2039(3) 0.31069(11) 0.60766(14) 0.0283(6) Uani 1 1 d . . . . .
H42A H 0.2330 0.3150 0.6534 0.042 Uiso 1 1 calc R U . . .
H42B H 0.1113 0.3047 0.5977 0.042 Uiso 1 1 calc R U . . .
H42C H 0.2228 0.3398 0.5858 0.042 Uiso 1 1 calc R U . . .
C43 C 1.0128(3) 0.28870(10) 0.74391(12) 0.0214(6) Uani 1 1 d . . . . .
H43 H 1.0334 0.3219 0.7484 0.026 Uiso 1 1 calc R U . . .
C44 C 1.1101(3) 0.25447(10) 0.76637(13) 0.0259(6) Uani 1 1 d . . . . .
H44 H 1.1941 0.2647 0.7858 0.031 Uiso 1 1 calc R U . . .
C45 C 1.0810(3) 0.20513(11) 0.75968(14) 0.0293(7) Uani 1 1 d . . . . .
H45 H 1.1452 0.1817 0.7742 0.035 Uiso 1 1 calc R U . . .
C46 C 0.9542(3) 0.19108(10) 0.73084(13) 0.0279(6) Uani 1 1 d . . . . .
H46 H 0.9319 0.1581 0.7260 0.033 Uiso 1 1 calc R U . . .
C47 C 0.8612(3) 0.22710(9) 0.70932(12) 0.0222(6) Uani 1 1 d . . . . .
H47 H 0.7767 0.2175 0.6898 0.027 Uiso 1 1 calc R U . . .
C1S C 1.4031(16) 0.0631(8) 0.5035(11) 0.097(6) Uani 0.481(4) 1 d D U P A -2
H1SA H 1.3862 0.0886 0.4716 0.146 Uiso 0.481(4) 1 calc R U P A -2
H1SB H 1.4726 0.0426 0.4956 0.146 Uiso 0.481(4) 1 calc R U P A -2
H1SC H 1.4283 0.0775 0.5457 0.146 Uiso 0.481(4) 1 calc R U P A -2
C2S C 1.2819(13) 0.0330(4) 0.5000(9) 0.048(3) Uani 0.481(4) 1 d D U P A -2
H2SA H 1.2523 0.0201 0.4567 0.058 Uiso 0.481(4) 1 calc R U P A -2
H2SB H 1.2997 0.0057 0.5299 0.058 Uiso 0.481(4) 1 calc R U P A -2
O1S O 1.1862(6) 0.0633(2) 0.5160(3) 0.0580(17) Uani 0.481(4) 1 d D U P A -2
C3S C 1.0642(8) 0.0397(4) 0.5109(5) 0.075(3) Uani 0.481(4) 1 d D U P A -2
H3SA H 1.0723 0.0129 0.5416 0.090 Uiso 0.481(4) 1 calc R U P A -2
H3SB H 1.0353 0.0263 0.4678 0.090 Uiso 0.481(4) 1 calc R U P A -2
C4S C 0.9666(12) 0.0765(5) 0.5244(6) 0.134(6) Uani 0.481(4) 1 d D U P A -2
H4SA H 0.9547 0.1018 0.4921 0.200 Uiso 0.481(4) 1 calc R U P A -2
H4SB H 0.9982 0.0909 0.5662 0.200 Uiso 0.481(4) 1 calc R U P A -2
H4SC H 0.8844 0.0605 0.5237 0.200 Uiso 0.481(4) 1 calc R U P A -2
C5S C 0.9761(8) 0.1236(3) 0.8945(4) 0.060(2) Uani 0.495(5) 1 d D U P B -3
H5SA H 0.9628 0.1529 0.8687 0.090 Uiso 0.495(5) 1 calc R U P B -3
H5SB H 1.0287 0.1311 0.9362 0.090 Uiso 0.495(5) 1 calc R U P B -3
H5SC H 0.8929 0.1110 0.8993 0.090 Uiso 0.495(5) 1 calc R U P B -3
C6S C 1.0427(17) 0.0869(5) 0.8628(5) 0.056(4) Uani 0.495(5) 1 d D U P B -3
H6SA H 1.1354 0.0947 0.8704 0.067 Uiso 0.495(5) 1 calc R U P B -3
H6SB H 1.0337 0.0550 0.8816 0.067 Uiso 0.495(5) 1 calc R U P B -3
O2S O 0.9924(6) 0.0848(2) 0.7967(3) 0.0550(17) Uani 0.495(5) 1 d D U P B -3
C7S C 1.0351(16) 0.0499(5) 0.7623(6) 0.070(5) Uani 0.495(5) 1 d D U P B -3
H7SA H 1.0176 0.0184 0.7801 0.084 Uiso 0.495(5) 1 calc R U P B -3
H7SB H 1.1294 0.0531 0.7686 0.084 Uiso 0.495(5) 1 calc R U P B -3
C8S C 0.9810(13) 0.0486(4) 0.6928(4) 0.042(3) Uani 0.495(5) 1 d D U P B -3
H8SA H 1.0440 0.0616 0.6702 0.063 Uiso 0.495(5) 1 calc R U P B -3
H8SB H 0.9027 0.0681 0.6832 0.063 Uiso 0.495(5) 1 calc R U P B -3
H8SC H 0.9606 0.0154 0.6795 0.063 Uiso 0.495(5) 1 calc R U P B -3
C9S C 1.0300(8) 0.0815(3) 0.6138(4) 0.056(2) Uani 0.505(5) 1 d D U P B -4
H9SA H 0.9922 0.0661 0.5734 0.083 Uiso 0.505(5) 1 calc R U P B -4
H9SB H 1.1236 0.0823 0.6192 0.083 Uiso 0.505(5) 1 calc R U P B -4
H9SC H 0.9974 0.1144 0.6140 0.083 Uiso 0.505(5) 1 calc R U P B -4
C10S C 0.9938(11) 0.0530(5) 0.6680(4) 0.044(3) Uani 0.505(5) 1 d D U P B -4
H10A H 0.8993 0.0507 0.6615 0.052 Uiso 0.505(5) 1 calc R U P B -4
H10B H 1.0291 0.0200 0.6688 0.052 Uiso 0.505(5) 1 calc R U P B -4
O3S O 1.0447(5) 0.07675(17) 0.7272(3) 0.0420(14) Uani 0.505(5) 1 d D U P B -4
C11S C 1.0181(14) 0.0511(4) 0.7811(6) 0.053(4) Uani 0.505(5) 1 d D U P B -4
H11A H 1.0713 0.0217 0.7890 0.063 Uiso 0.505(5) 1 calc R U P B -4
H11B H 0.9266 0.0416 0.7731 0.063 Uiso 0.505(5) 1 calc R U P B -4
C12S C 1.0503(17) 0.0854(5) 0.8394(5) 0.065(4) Uani 0.505(5) 1 d D U P B -4
H12A H 0.9752 0.1052 0.8411 0.098 Uiso 0.505(5) 1 calc R U P B -4
H12B H 1.1225 0.1061 0.8354 0.098 Uiso 0.505(5) 1 calc R U P B -4
H12C H 1.0735 0.0663 0.8782 0.098 Uiso 0.505(5) 1 calc R U P B -4
C13S C 1.346(4) 0.0603(14) 0.5127(16) 0.085(9) Uani 0.269(4) 1 d . U P A -1
H13A H 1.2539 0.0582 0.5114 0.127 Uiso 0.269(4) 1 calc R U P A -1
H13B H 1.3904 0.0723 0.5542 0.127 Uiso 0.269(4) 1 calc R U P A -1
H13C H 1.3611 0.0824 0.4797 0.127 Uiso 0.269(4) 1 calc R U P A -1
C14S C 1.397(3) 0.0109(10) 0.5016(16) 0.054(6) Uani 0.269(4) 1 d . U P A -1
H14D H 1.3823 -0.0117 0.5346 0.064 Uiso 0.269(4) 1 calc R U P A -1
H14E H 1.3529 -0.0016 0.4599 0.064 Uiso 0.269(4) 1 calc R U P A -1
O4S O 1.5375(11) 0.0151(5) 0.5038(5) 0.060(3) Uani 0.269(4) 1 d . U P A -1
C15S C 1.596(4) -0.0313(12) 0.4932(14) 0.065(9) Uani 0.269(4) 1 d . U P A -1
H15D H 1.5640 -0.0431 0.4496 0.078 Uiso 0.269(4) 1 calc R U P A -1
H15E H 1.5801 -0.0560 0.5238 0.078 Uiso 0.269(4) 1 calc R U P A -1
C16S C 1.748(3) -0.0156(15) 0.506(2) 0.115(14) Uani 0.269(4) 1 d . U P A -1
H16D H 1.7547 0.0177 0.4922 0.172 Uiso 0.269(4) 1 calc R U P A -1
H16E H 1.7934 -0.0368 0.4818 0.172 Uiso 0.269(4) 1 calc R U P A -1
H16F H 1.7863 -0.0184 0.5510 0.172 Uiso 0.269(4) 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.1990 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0270 0.0230 '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 N3 140.22(9) . . ?
N2 Fe1 N1 84.71(9) . . ?
N3 Fe1 N1 94.53(9) . . ?
N2 Fe1 N4 125.81(8) . . ?
N3 Fe1 N4 76.88(8) . . ?
N1 Fe1 N4 141.15(8) . . ?
N2 Fe1 Fe3 112.92(7) . . ?
N3 Fe1 Fe3 94.34(6) . . ?
N1 Fe1 Fe3 47.23(6) . . ?
N4 Fe1 Fe3 95.09(6) . . ?
N2 Fe1 Fe2 166.52(7) . . ?
N3 Fe1 Fe2 53.16(6) . . ?
N1 Fe1 Fe2 93.17(6) . . ?
N4 Fe1 Fe2 51.22(5) . . ?
Fe3 Fe1 Fe2 57.553(14) . . ?
N5 Fe2 N4 148.13(8) . . ?
N5 Fe2 N7 103.81(8) . . ?
N4 Fe2 N7 107.63(8) . . ?
N5 Fe2 N3 95.02(8) . . ?
N4 Fe2 N3 74.34(8) . . ?
N7 Fe2 N3 118.99(8) . . ?
N5 Fe2 Fe3 51.89(6) . . ?
N4 Fe2 Fe3 98.07(6) . . ?
N7 Fe2 Fe3 142.57(6) . . ?
N3 Fe2 Fe3 93.61(6) . . ?
N5 Fe2 Fe1 98.61(6) . . ?
N4 Fe2 Fe1 51.69(5) . . ?
N7 Fe2 Fe1 155.61(6) . . ?
N3 Fe2 Fe1 48.59(6) . . ?
Fe3 Fe2 Fe1 60.839(14) . . ?
N6 Fe3 N1 158.29(9) . . ?
N6 Fe3 N5 86.86(9) . . ?
N1 Fe3 N5 100.14(9) . . ?
N6 Fe3 Fe2 99.85(6) . . ?
N1 Fe3 Fe2 100.50(7) . . ?
N5 Fe3 Fe2 51.13(6) . . ?
N6 Fe3 Fe1 147.26(6) . . ?
N1 Fe3 Fe1 52.42(6) . . ?
N5 Fe3 Fe1 98.67(6) . . ?
Fe2 Fe3 Fe1 61.607(14) . . ?
N2 Si1 C18 105.52(12) . . ?
N2 Si1 C17 114.09(14) . . ?
C18 Si1 C17 106.94(15) . . ?
N2 Si1 C13 112.56(12) . . ?
C18 Si1 C13 107.74(13) . . ?
C17 Si1 C13 109.58(15) . . ?
N4 Si2 C30 112.86(12) . . ?
N4 Si2 C29 106.74(11) . . ?
C30 Si2 C29 107.06(14) . . ?
N4 Si2 C25 112.15(11) . . ?
C30 Si2 C25 110.07(12) . . ?
C29 Si2 C25 107.64(13) . . ?
N6 Si3 C42 105.94(12) . . ?
N6 Si3 C41 115.47(12) . . ?
C42 Si3 C41 106.69(14) . . ?
N6 Si3 C37 111.44(11) . . ?
C42 Si3 C37 108.21(13) . . ?
C41 Si3 C37 108.75(13) . . ?
C7 N1 C1 116.6(2) . . ?
C7 N1 Fe3 113.53(16) . . ?
C1 N1 Fe3 117.40(16) . . ?
C7 N1 Fe1 105.24(16) . . ?
C1 N1 Fe1 118.03(17) . . ?
Fe3 N1 Fe1 80.35(7) . . ?
C12 N2 Si1 126.79(18) . . ?
C12 N2 Fe1 109.82(16) . . ?
Si1 N2 Fe1 122.21(12) . . ?
C19 N3 C3 120.7(2) . . ?
C19 N3 Fe1 110.95(16) . . ?
C3 N3 Fe1 123.25(17) . . ?
C19 N3 Fe2 92.12(14) . . ?
C3 N3 Fe2 119.35(16) . . ?
Fe1 N3 Fe2 78.24(7) . . ?
C24 N4 Si2 125.89(17) . . ?
C24 N4 Fe2 92.43(14) . . ?
Si2 N4 Fe2 127.13(11) . . ?
C24 N4 Fe1 105.49(15) . . ?
Si2 N4 Fe1 117.19(10) . . ?
Fe2 N4 Fe1 77.08(7) . . ?
C31 N5 C5 118.5(2) . . ?
C31 N5 Fe2 108.26(15) . . ?
C5 N5 Fe2 119.51(16) . . ?
C31 N5 Fe3 107.40(15) . . ?
C5 N5 Fe3 118.69(16) . . ?
Fe2 N5 Fe3 76.99(7) . . ?
C36 N6 Si3 125.88(17) . . ?
C36 N6 Fe3 110.38(16) . . ?
Si3 N6 Fe3 120.22(11) . . ?
C47 N7 C43 117.5(2) . . ?
C47 N7 Fe2 120.29(17) . . ?
C43 N7 Fe2 122.21(17) . . ?
N1 C1 C6 114.1(2) . . ?
N1 C1 C2 112.4(2) . . ?
C6 C1 C2 109.1(2) . . ?
N1 C1 H1 107.0 . . ?
C6 C1 H1 107.0 . . ?
C2 C1 H1 107.0 . . ?
C1 C2 C3 114.3(2) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N3 C3 C4 111.4(2) . . ?
N3 C3 C2 110.3(2) . . ?
C4 C3 C2 110.6(2) . . ?
N3 C3 H3 108.2 . . ?
C4 C3 H3 108.2 . . ?
C2 C3 H3 108.2 . . ?
C3 C4 C5 114.1(2) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N5 C5 C4 114.0(2) . . ?
N5 C5 C6 110.0(2) . . ?
C4 C5 C6 110.1(2) . . ?
N5 C5 H5 107.5 . . ?
C4 C5 H5 107.5 . . ?
C6 C5 H5 107.5 . . ?
C1 C6 C5 114.3(2) . . ?
C1 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C1 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C12 120.4(2) . . ?
C8 C7 N1 122.5(2) . . ?
C12 C7 N1 117.1(2) . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
N2 C12 C11 124.6(2) . . ?
N2 C12 C7 118.5(2) . . ?
C11 C12 C7 116.9(2) . . ?
C16 C13 C15 108.3(3) . . ?
C16 C13 C14 109.0(3) . . ?
C15 C13 C14 107.9(3) . . ?
C16 C13 Si1 109.6(2) . . ?
C15 C13 Si1 113.6(2) . . ?
C14 C13 Si1 108.3(2) . . ?
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 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 127.5(2) . . ?
N3 C19 C24 112.8(2) . . ?
C20 C19 C24 119.7(2) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 N4 126.5(2) . . ?
C23 C24 C19 118.4(2) . . ?
N4 C24 C19 115.0(2) . . ?
C27 C25 C26 107.8(2) . . ?
C27 C25 C28 109.4(2) . . ?
C26 C25 C28 107.6(2) . . ?
C27 C25 Si2 112.03(18) . . ?
C26 C25 Si2 110.55(19) . . ?
C28 C25 Si2 109.37(17) . . ?
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 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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 . . ?
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 . . ?
C32 C31 N5 123.2(2) . . ?
C32 C31 C36 120.2(2) . . ?
N5 C31 C36 116.4(2) . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 119.4(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 121.4(3) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 N6 124.6(2) . . ?
C35 C36 C31 117.1(2) . . ?
N6 C36 C31 118.3(2) . . ?
C39 C37 C40 109.2(2) . . ?
C39 C37 C38 108.5(3) . . ?
C40 C37 C38 108.0(3) . . ?
C39 C37 Si3 109.15(19) . . ?
C40 C37 Si3 111.9(2) . . ?
C38 C37 Si3 109.97(19) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C43 C44 122.5(3) . . ?
N7 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C45 C44 C43 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 118.8(3) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C47 C46 C45 119.0(3) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
N7 C47 C46 122.8(3) . . ?
N7 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C1S 107.8(12) . . ?
O1S C2S H2SA 110.1 . . ?
C1S C2S H2SA 110.1 . . ?
O1S C2S H2SB 110.1 . . ?
C1S C2S H2SB 110.1 . . ?
H2SA C2S H2SB 108.5 . . ?
C2S O1S C3S 113.2(7) . . ?
O1S C3S C4S 108.6(9) . . ?
O1S C3S H3SA 110.0 . . ?
C4S C3S H3SA 110.0 . . ?
O1S C3S H3SB 110.0 . . ?
C4S C3S H3SB 110.0 . . ?
H3SA C3S H3SB 108.4 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C6S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O2S C6S C5S 112.1(10) . . ?
O2S C6S H6SA 109.2 . . ?
C5S C6S H6SA 109.2 . . ?
O2S C6S H6SB 109.2 . . ?
C5S C6S H6SB 109.2 . . ?
H6SA C6S H6SB 107.9 . . ?
C7S O2S C6S 118.8(8) . . ?
O2S C7S C8S 117.7(10) . . ?
O2S C7S H7SA 107.9 . . ?
C8S C7S H7SA 107.9 . . ?
O2S C7S H7SB 107.9 . . ?
C8S C7S H7SB 107.9 . . ?
H7SA C7S H7SB 107.2 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C10S C9S H9SA 109.5 . . ?
C10S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
C10S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
O3S C10S C9S 109.5(8) . . ?
O3S C10S H10A 109.8 . . ?
C9S C10S H10A 109.8 . . ?
O3S C10S H10B 109.8 . . ?
C9S C10S H10B 109.8 . . ?
H10A C10S H10B 108.2 . . ?
C10S O3S C11S 112.9(7) . . ?
O3S C11S C12S 107.6(8) . . ?
O3S C11S H11A 110.2 . . ?
C12S C11S H11A 110.2 . . ?
O3S C11S H11B 110.2 . . ?
C12S C11S H11B 110.2 . . ?
H11A C11S H11B 108.5 . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C14S C13S H13A 109.5 . . ?
C14S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
C14S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
O4S C14S C13S 108(3) . . ?
O4S C14S H14D 110.0 . . ?
C13S C14S H14D 110.0 . . ?
O4S C14S H14E 110.0 . . ?
C13S C14S H14E 110.0 . . ?
H14D C14S H14E 108.4 . . ?
C15S O4S C14S 112.2(19) . . ?
O4S C15S C16S 100(3) . . ?
O4S C15S H15D 111.8 . . ?
C16S C15S H15D 111.8 . . ?
O4S C15S H15E 111.8 . . ?
C16S C15S H15E 111.8 . . ?
H15D C15S H15E 109.5 . . ?
C15S C16S H16D 109.5 . . ?
C15S C16S H16E 109.5 . . ?
H16D C16S H16E 109.5 . . ?
C15S C16S H16F 109.5 . . ?
H16D C16S H16F 109.5 . . ?
H16E C16S H16F 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 1.966(2) . ?
Fe1 N3 2.030(2) . ?
Fe1 N1 2.115(2) . ?
Fe1 N4 2.134(2) . ?
Fe1 Fe3 2.6306(5) . ?
Fe1 Fe2 2.6501(5) . ?
Fe2 N5 2.031(2) . ?
Fe2 N4 2.120(2) . ?
Fe2 N7 2.155(2) . ?
Fe2 N3 2.166(2) . ?
Fe2 Fe3 2.5422(6) . ?
Fe3 N6 1.937(2) . ?
Fe3 N1 1.959(2) . ?
Fe3 N5 2.053(2) . ?
Si1 N2 1.727(2) . ?
Si1 C18 1.881(3) . ?
Si1 C17 1.885(3) . ?
Si1 C13 1.925(3) . ?
Si2 N4 1.768(2) . ?
Si2 C30 1.874(3) . ?
Si2 C29 1.875(3) . ?
Si2 C25 1.902(3) . ?
Si3 N6 1.743(2) . ?
Si3 C42 1.875(3) . ?
Si3 C41 1.878(3) . ?
Si3 C37 1.915(3) . ?
N1 C7 1.440(3) . ?
N1 C1 1.505(3) . ?
N2 C12 1.398(3) . ?
N3 C19 1.410(3) . ?
N3 C3 1.476(3) . ?
N4 C24 1.434(3) . ?
N5 C31 1.426(3) . ?
N5 C5 1.495(3) . ?
N6 C36 1.411(3) . ?
N7 C47 1.351(3) . ?
N7 C43 1.361(3) . ?
C1 C6 1.535(4) . ?
C1 C2 1.539(4) . ?
C1 H1 0.9800 . ?
C2 C3 1.545(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.541(4) . ?
C3 H3 0.9800 . ?
C4 C5 1.542(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.546(4) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.394(4) . ?
C7 C12 1.426(4) . ?
C8 C9 1.400(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.410(4) . ?
C11 H11 0.9300 . ?
C13 C16 1.536(5) . ?
C13 C15 1.543(4) . ?
C13 C14 1.552(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.410(4) . ?
C19 C24 1.438(4) . ?
C20 C21 1.395(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.404(4) . ?
C23 H23 0.9300 . ?
C25 C27 1.542(4) . ?
C25 C26 1.546(4) . ?
C25 C28 1.548(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.401(4) . ?
C31 C36 1.433(4) . ?
C32 C33 1.385(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.400(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.405(4) . ?
C35 H35 0.9300 . ?
C37 C39 1.535(4) . ?
C37 C40 1.537(4) . ?
C37 C38 1.551(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.388(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.391(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.388(4) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C1S C2S 1.498(14) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C2S O1S 1.393(13) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
O1S C3S 1.411(9) . ?
C3S C4S 1.502(11) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
C5S C6S 1.461(12) . ?
C5S H5SA 0.9600 . ?
C5S H5SB 0.9600 . ?
C5S H5SC 0.9600 . ?
C6S O2S 1.389(10) . ?
C6S H6SA 0.9700 . ?
C6S H6SB 0.9700 . ?
O2S C7S 1.332(10) . ?
C7S C8S 1.462(12) . ?
C7S H7SA 0.9700 . ?
C7S H7SB 0.9700 . ?
C8S H8SA 0.9600 . ?
C8S H8SB 0.9600 . ?
C8S H8SC 0.9600 . ?
C9S C10S 1.501(10) . ?
C9S H9SA 0.9600 . ?
C9S H9SB 0.9600 . ?
C9S H9SC 0.9600 . ?
C10S O3S 1.412(10) . ?
C10S H10A 0.9700 . ?
C10S H10B 0.9700 . ?
O3S C11S 1.415(9) . ?
C11S C12S 1.528(13) . ?
C11S H11A 0.9700 . ?
C11S H11B 0.9700 . ?
C12S H12A 0.9600 . ?
C12S H12B 0.9600 . ?
C12S H12C 0.9600 . ?
C13S C14S 1.49(4) . ?
C13S H13A 0.9600 . ?
C13S H13B 0.9600 . ?
C13S H13C 0.9600 . ?
C14S O4S 1.46(4) . ?
C14S H14D 0.9700 . ?
C14S H14E 0.9700 . ?
O4S C15S 1.44(3) . ?
C15S C16S 1.61(5) . ?
C15S H15D 0.9700 . ?
C15S H15E 0.9700 . ?
C16S H16D 0.9600 . ?
C16S H16E 0.9600 . ?
C16S H16F 0.9600 . ?
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
C18 Si1 N2 C12 -167.5(2) . . . . ?
C17 Si1 N2 C12 75.4(3) . . . . ?
C13 Si1 N2 C12 -50.3(3) . . . . ?
C18 Si1 N2 Fe1 -1.23(18) . . . . ?
C17 Si1 N2 Fe1 -118.31(16) . . . . ?
C13 Si1 N2 Fe1 116.02(15) . . . . ?
C30 Si2 N4 C24 37.9(2) . . . . ?
C29 Si2 N4 C24 155.2(2) . . . . ?
C25 Si2 N4 C24 -87.1(2) . . . . ?
C30 Si2 N4 Fe2 165.72(14) . . . . ?
C29 Si2 N4 Fe2 -76.94(16) . . . . ?
C25 Si2 N4 Fe2 40.71(17) . . . . ?
C30 Si2 N4 Fe1 -100.05(14) . . . . ?
C29 Si2 N4 Fe1 17.28(15) . . . . ?
C25 Si2 N4 Fe1 134.94(11) . . . . ?
C42 Si3 N6 C36 -179.0(2) . . . . ?
C41 Si3 N6 C36 63.2(2) . . . . ?
C37 Si3 N6 C36 -61.5(2) . . . . ?
C42 Si3 N6 Fe3 -22.24(16) . . . . ?
C41 Si3 N6 Fe3 -140.07(14) . . . . ?
C37 Si3 N6 Fe3 95.22(15) . . . . ?
C7 N1 C1 C6 -124.6(2) . . . . ?
Fe3 N1 C1 C6 15.0(3) . . . . ?
Fe1 N1 C1 C6 108.6(2) . . . . ?
C7 N1 C1 C2 110.5(3) . . . . ?
Fe3 N1 C1 C2 -109.9(2) . . . . ?
Fe1 N1 C1 C2 -16.3(3) . . . . ?
N1 C1 C2 C3 73.6(3) . . . . ?
C6 C1 C2 C3 -54.0(3) . . . . ?
C19 N3 C3 C4 96.6(3) . . . . ?
Fe1 N3 C3 C4 -111.0(2) . . . . ?
Fe2 N3 C3 C4 -15.9(3) . . . . ?
C19 N3 C3 C2 -140.2(2) . . . . ?
Fe1 N3 C3 C2 12.2(3) . . . . ?
Fe2 N3 C3 C2 107.3(2) . . . . ?
C1 C2 C3 N3 -71.0(3) . . . . ?
C1 C2 C3 C4 52.7(3) . . . . ?
N3 C3 C4 C5 71.9(3) . . . . ?
C2 C3 C4 C5 -51.1(3) . . . . ?
C31 N5 C5 C4 -121.9(2) . . . . ?
Fe2 N5 C5 C4 14.0(3) . . . . ?
Fe3 N5 C5 C4 104.9(2) . . . . ?
C31 N5 C5 C6 113.9(2) . . . . ?
Fe2 N5 C5 C6 -110.2(2) . . . . ?
Fe3 N5 C5 C6 -19.4(3) . . . . ?
C3 C4 C5 N5 -72.7(3) . . . . ?
C3 C4 C5 C6 51.5(3) . . . . ?
N1 C1 C6 C5 -72.0(3) . . . . ?
C2 C1 C6 C5 54.6(3) . . . . ?
N5 C5 C6 C1 72.6(3) . . . . ?
C4 C5 C6 C1 -53.8(3) . . . . ?
C1 N1 C7 C8 60.0(3) . . . . ?
Fe3 N1 C7 C8 -81.2(3) . . . . ?
Fe1 N1 C7 C8 -167.1(2) . . . . ?
C1 N1 C7 C12 -122.5(2) . . . . ?
Fe3 N1 C7 C12 96.4(2) . . . . ?
Fe1 N1 C7 C12 10.4(3) . . . . ?
C12 C7 C8 C9 -1.8(4) . . . . ?
N1 C7 C8 C9 175.6(2) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
Si1 N2 C12 C11 -32.6(4) . . . . ?
Fe1 N2 C12 C11 159.7(2) . . . . ?
Si1 N2 C12 C7 148.2(2) . . . . ?
Fe1 N2 C12 C7 -19.4(3) . . . . ?
C10 C11 C12 N2 177.7(2) . . . . ?
C10 C11 C12 C7 -3.1(4) . . . . ?
C8 C7 C12 N2 -177.1(2) . . . . ?
N1 C7 C12 N2 5.3(3) . . . . ?
C8 C7 C12 C11 3.6(4) . . . . ?
N1 C7 C12 C11 -173.9(2) . . . . ?
C3 N3 C19 C20 2.8(4) . . . . ?
Fe1 N3 C19 C20 -152.7(2) . . . . ?
Fe2 N3 C19 C20 129.1(2) . . . . ?
C3 N3 C19 C24 -174.6(2) . . . . ?
Fe1 N3 C19 C24 30.0(2) . . . . ?
Fe2 N3 C19 C24 -48.2(2) . . . . ?
N3 C19 C20 C21 -179.2(2) . . . . ?
C24 C19 C20 C21 -2.1(4) . . . . ?
C19 C20 C21 C22 1.2(4) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C21 C22 C23 C24 -1.5(4) . . . . ?
C22 C23 C24 N4 176.3(2) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?
Si2 N4 C24 C23 11.3(4) . . . . ?
Fe2 N4 C24 C23 -129.6(2) . . . . ?
Fe1 N4 C24 C23 153.2(2) . . . . ?
Si2 N4 C24 C19 -172.86(17) . . . . ?
Fe2 N4 C24 C19 46.2(2) . . . . ?
Fe1 N4 C24 C19 -31.1(2) . . . . ?
N3 C19 C24 C23 178.7(2) . . . . ?
C20 C19 C24 C23 1.1(4) . . . . ?
N3 C19 C24 N4 2.5(3) . . . . ?
C20 C19 C24 N4 -175.1(2) . . . . ?
C5 N5 C31 C32 42.6(3) . . . . ?
Fe2 N5 C31 C32 -97.7(2) . . . . ?
Fe3 N5 C31 C32 -179.4(2) . . . . ?
C5 N5 C31 C36 -142.5(2) . . . . ?
Fe2 N5 C31 C36 77.2(2) . . . . ?
Fe3 N5 C31 C36 -4.5(2) . . . . ?
N5 C31 C32 C33 173.0(2) . . . . ?
C36 C31 C32 C33 -1.6(4) . . . . ?
C31 C32 C33 C34 -1.7(4) . . . . ?
C32 C33 C34 C35 2.3(4) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C34 C35 C36 N6 176.7(2) . . . . ?
C34 C35 C36 C31 -3.7(4) . . . . ?
Si3 N6 C36 C35 -30.1(3) . . . . ?
Fe3 N6 C36 C35 171.2(2) . . . . ?
Si3 N6 C36 C31 150.35(19) . . . . ?
Fe3 N6 C36 C31 -8.3(3) . . . . ?
C32 C31 C36 C35 4.3(4) . . . . ?
N5 C31 C36 C35 -170.7(2) . . . . ?
C32 C31 C36 N6 -176.1(2) . . . . ?
N5 C31 C36 N6 8.8(3) . . . . ?
C47 N7 C43 C44 -0.2(4) . . . . ?
Fe2 N7 C43 C44 177.82(19) . . . . ?
N7 C43 C44 C45 0.3(4) . . . . ?
C43 C44 C45 C46 -0.4(4) . . . . ?
C44 C45 C46 C47 0.5(4) . . . . ?
C43 N7 C47 C46 0.3(4) . . . . ?
Fe2 N7 C47 C46 -177.8(2) . . . . ?
C45 C46 C47 N7 -0.4(4) . . . . ?
C1S C2S O1S C3S 176.6(12) . . . . ?
C2S O1S C3S C4S -175.9(11) . . . . ?
C5S C6S O2S C7S -173.7(12) . . . . ?
C6S O2S C7S C8S -179.8(13) . . . . ?
C9S C10S O3S C11S -178.1(9) . . . . ?
C10S O3S C11S C12S -167.7(11) . . . . ?
C13S C14S O4S C15S -179.8(16) . . . . ?
C14S O4S C15S C16S -174.4(19) . . . . ?
