#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:10:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571014.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_1571014
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            'C57 H100 Cl Fe3 N7 Si3'
_chemical_formula_weight         1170.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.839(3)
_cell_length_b                   19.358(2)
_cell_length_c                   27.601(4)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.607
_cell_measurement_theta_min      2.3555
_cell_volume                     14340(3)
_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(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            149866
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.694
_diffrn_reflns_theta_min         1.659
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.038
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         13621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0426
_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)+(0.0546P)²+31.6976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11027
_reflns_number_total             13621
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03606e2.cif
_cod_data_source_block           tmp_sq
_cod_depositor_comments
'Adding full bibliography for 1571003--1571015.cif.'
_cod_database_code               1571014
_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_min   0.761
_shelx_estimated_absorpt_t_max   0.869
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.30989(2) 0.67562(2) 0.14553(2) 0.01619(10) Uani 1 1 d . . . . .
Fe2 Fe 0.38074(2) 0.62690(2) 0.21203(2) 0.01597(10) Uani 1 1 d . . . . .
Fe3 Fe 0.40630(2) 0.68212(2) 0.12048(2) 0.01572(10) Uani 1 1 d . . . . .
Cl1 Cl 0.37292(2) 0.75083(3) 0.19080(2) 0.01491(14) Uani 1 1 d . . . . .
Si1 Si 0.46068(3) 0.80200(5) 0.06366(3) 0.02397(19) Uani 1 1 d . . . . .
Si2 Si 0.21337(3) 0.76149(4) 0.16356(3) 0.01794(17) Uani 1 1 d . . . . .
Si3 Si 0.43256(3) 0.61751(4) 0.31593(3) 0.01919(17) Uani 1 1 d . . . . .
N1 N 0.34259(9) 0.64257(12) 0.08519(8) 0.0182(5) Uani 1 1 d . . . . .
N2 N 0.31689(9) 0.58678(12) 0.18863(9) 0.0175(5) Uani 1 1 d . . . . .
N3 N 0.42727(9) 0.59637(12) 0.15433(8) 0.0165(5) Uani 1 1 d . . . . .
N4 N 0.41144(9) 0.74503(13) 0.06500(9) 0.0202(5) Uani 1 1 d . . . . .
N5 N 0.24994(9) 0.69429(12) 0.18328(9) 0.0182(5) Uani 1 1 d . . . . .
N6 N 0.43881(9) 0.61436(12) 0.25414(9) 0.0180(5) Uani 1 1 d . . . . .
C1 C 0.34141(11) 0.56626(15) 0.07626(11) 0.0207(6) Uani 1 1 d . . . . .
H1 H 0.3302 0.5593 0.0421 0.025 Uiso 1 1 calc R U . . .
C2 C 0.30477(11) 0.52687(15) 0.10897(11) 0.0222(6) Uani 1 1 d . . . . .
H2A H 0.2722 0.5509 0.1082 0.027 Uiso 1 1 calc R U . . .
H2B H 0.2997 0.4801 0.0954 0.027 Uiso 1 1 calc R U . . .
C3 C 0.32144(11) 0.51976(15) 0.16195(11) 0.0206(6) Uani 1 1 d . . . . .
H3 H 0.2986 0.4859 0.1779 0.025 Uiso 1 1 calc R U . . .
C4 C 0.37434(11) 0.48928(15) 0.16383(11) 0.0201(6) Uani 1 1 d . . . . .
H4A H 0.3729 0.4407 0.1528 0.024 Uiso 1 1 calc R U . . .
H4B H 0.3858 0.4891 0.1979 0.024 Uiso 1 1 calc R U . . .
C5 C 0.41314(11) 0.52818(14) 0.13288(10) 0.0183(6) Uani 1 1 d . . . . .
H5 H 0.4439 0.4991 0.1319 0.022 Uiso 1 1 calc R U . . .
C6 C 0.39370(11) 0.53397(16) 0.08066(11) 0.0214(6) Uani 1 1 d . . . . .
H6A H 0.3929 0.4872 0.0661 0.026 Uiso 1 1 calc R U . . .
H6B H 0.4174 0.5622 0.0616 0.026 Uiso 1 1 calc R U . . .
C7 C 0.33563(11) 0.68467(15) 0.04288(10) 0.0201(6) Uani 1 1 d . . . . .
C8 C 0.29502(12) 0.67555(17) 0.01218(11) 0.0254(7) Uani 1 1 d . . . . .
H8 H 0.2717 0.6398 0.0188 0.030 Uiso 1 1 calc R U . . .
C9 C 0.28789(13) 0.71784(18) -0.02807(12) 0.0307(8) Uani 1 1 d . . . . .
H9 H 0.2604 0.7104 -0.0491 0.037 Uiso 1 1 calc R U . . .
C10 C 0.32118(13) 0.77066(18) -0.03697(12) 0.0311(8) Uani 1 1 d . . . . .
H10 H 0.3161 0.8004 -0.0639 0.037 Uiso 1 1 calc R U . . .
C11 C 0.36207(12) 0.78071(17) -0.00687(11) 0.0261(7) Uani 1 1 d . . . . .
H11 H 0.3846 0.8172 -0.0138 0.031 Uiso 1 1 calc R U . . .
C12 C 0.37095(11) 0.73808(16) 0.03382(10) 0.0203(6) Uani 1 1 d . . . . .
C13 C 0.27856(10) 0.59131(15) 0.22445(11) 0.0178(6) Uani 1 1 d . . . . .
C14 C 0.27547(11) 0.54451(15) 0.26298(11) 0.0221(6) Uani 1 1 d . . . . .
H14 H 0.2970 0.5055 0.2635 0.027 Uiso 1 1 calc R U . . .
C15 C 0.24165(11) 0.55387(16) 0.30032(11) 0.0245(7) Uani 1 1 d . . . . .
H15 H 0.2403 0.5220 0.3265 0.029 Uiso 1 1 calc R U . . .
C16 C 0.20974(11) 0.61021(16) 0.29920(11) 0.0230(6) Uani 1 1 d . . . . .
H16 H 0.1868 0.6174 0.3249 0.028 Uiso 1 1 calc R U . . .
C17 C 0.21132(11) 0.65610(15) 0.26051(11) 0.0200(6) Uani 1 1 d . . . . .
H17 H 0.1885 0.6937 0.2599 0.024 Uiso 1 1 calc R U . . .
C18 C 0.24550(10) 0.64881(15) 0.22220(10) 0.0172(6) Uani 1 1 d . . . . .
C19 C 0.47661(11) 0.59927(14) 0.17477(10) 0.0172(6) Uani 1 1 d . . . . .
C20 C 0.51854(11) 0.59612(15) 0.14545(11) 0.0201(6) Uani 1 1 d . . . . .
H20 H 0.5145 0.5886 0.1117 0.024 Uiso 1 1 calc R U . . .
C21 C 0.56626(11) 0.60360(15) 0.16406(11) 0.0221(6) Uani 1 1 d . . . . .
H21 H 0.5946 0.6010 0.1435 0.027 Uiso 1 1 calc R U . . .
C22 C 0.57175(11) 0.61499(15) 0.21364(11) 0.0215(6) Uani 1 1 d . . . . .
H22 H 0.6041 0.6211 0.2269 0.026 Uiso 1 1 calc R U . . .
C23 C 0.53066(11) 0.61742(15) 0.24371(11) 0.0201(6) Uani 1 1 d . . . . .
H23 H 0.5355 0.6244 0.2774 0.024 Uiso 1 1 calc R U . . .
C24 C 0.48175(11) 0.60988(14) 0.22598(10) 0.0171(6) Uani 1 1 d . . . . .
C25 C 0.44246(15) 0.89328(18) 0.04958(13) 0.0385(9) Uani 1 1 d . . . . .
H25A H 0.4399 0.8992 0.0144 0.058 Uiso 1 1 calc R U . . .
H25B H 0.4677 0.9249 0.0624 0.058 Uiso 1 1 calc R U . . .
H25C H 0.4102 0.9035 0.0646 0.058 Uiso 1 1 calc R U . . .
C26 C 0.48758(13) 0.80000(19) 0.12636(12) 0.0318(8) Uani 1 1 d . . . . .
H26A H 0.4636 0.8200 0.1492 0.048 Uiso 1 1 calc R U . . .
H26B H 0.5185 0.8269 0.1271 0.048 Uiso 1 1 calc R U . . .
H26C H 0.4946 0.7521 0.1356 0.048 Uiso 1 1 calc R U . . .
C27 C 0.51181(13) 0.7742(2) 0.02020(12) 0.0369(9) Uani 1 1 d . . . . .
C28 C 0.49146(15) 0.7712(3) -0.03165(13) 0.0507(12) Uani 1 1 d . . . . .
H28A H 0.5171 0.7527 -0.0533 0.076 Uiso 1 1 calc R U . . .
H28B H 0.4822 0.8178 -0.0422 0.076 Uiso 1 1 calc R U . . .
H28C H 0.4621 0.7412 -0.0326 0.076 Uiso 1 1 calc R U . . .
C29 C 0.53083(14) 0.7022(2) 0.03395(14) 0.0455(10) Uani 1 1 d . . . . .
H29A H 0.5029 0.6696 0.0342 0.068 Uiso 1 1 calc R U . . .
H29B H 0.5460 0.7039 0.0662 0.068 Uiso 1 1 calc R U . . .
H29C H 0.5558 0.6871 0.0103 0.068 Uiso 1 1 calc R U . . .
C30 C 0.55541(16) 0.8261(3) 0.02191(17) 0.0630(14) Uani 1 1 d . . . . .
H30A H 0.5696 0.8270 0.0546 0.094 Uiso 1 1 calc R U . . .
H30B H 0.5432 0.8723 0.0134 0.094 Uiso 1 1 calc R U . . .
H30C H 0.5811 0.8121 -0.0013 0.094 Uiso 1 1 calc R U . . .
C31 C 0.25345(12) 0.81153(16) 0.12014(12) 0.0276(7) Uani 1 1 d . . . . .
H31A H 0.2640 0.7812 0.0936 0.041 Uiso 1 1 calc R U . . .
H31B H 0.2828 0.8291 0.1372 0.041 Uiso 1 1 calc R U . . .
H31C H 0.2344 0.8504 0.1069 0.041 Uiso 1 1 calc R U . . .
C32 C 0.19313(13) 0.82364(16) 0.21202(12) 0.0286(7) Uani 1 1 d . . . . .
H32A H 0.1786 0.8648 0.1969 0.043 Uiso 1 1 calc R U . . .
H32B H 0.2220 0.8371 0.2316 0.043 Uiso 1 1 calc R U . . .
H32C H 0.1683 0.8014 0.2328 0.043 Uiso 1 1 calc R U . . .
C33 C 0.15636(11) 0.72886(16) 0.12955(11) 0.0218(6) Uani 1 1 d . . . . .
C34 C 0.17349(13) 0.68490(18) 0.08617(12) 0.0324(8) Uani 1 1 d . . . . .
H34A H 0.1947 0.6471 0.0977 0.049 Uiso 1 1 calc R U . . .
H34B H 0.1924 0.7139 0.0636 0.049 Uiso 1 1 calc R U . . .
H34C H 0.1443 0.6657 0.0696 0.049 Uiso 1 1 calc R U . . .
C35 C 0.12464(12) 0.68318(18) 0.16290(13) 0.0320(8) Uani 1 1 d . . . . .
H35A H 0.0960 0.6653 0.1448 0.048 Uiso 1 1 calc R U . . .
H35B H 0.1129 0.7106 0.1905 0.048 Uiso 1 1 calc R U . . .
H35C H 0.1448 0.6445 0.1747 0.048 Uiso 1 1 calc R U . . .
C36 C 0.12458(13) 0.78935(18) 0.11134(14) 0.0345(8) Uani 1 1 d . . . . .
H36A H 0.1449 0.8192 0.0906 0.052 Uiso 1 1 calc R U . . .
H36B H 0.1123 0.8160 0.1391 0.052 Uiso 1 1 calc R U . . .
H36C H 0.0963 0.7715 0.0928 0.052 Uiso 1 1 calc R U . . .
C37 C 0.36667(12) 0.64611(17) 0.32713(12) 0.0271(7) Uani 1 1 d . . . . .
H37A H 0.3592 0.6863 0.3068 0.041 Uiso 1 1 calc R U . . .
H37B H 0.3627 0.6585 0.3613 0.041 Uiso 1 1 calc R U . . .
H37C H 0.3438 0.6084 0.3191 0.041 Uiso 1 1 calc R U . . .
C38 C 0.47478(12) 0.68225(16) 0.34601(11) 0.0262(7) Uani 1 1 d . . . . .
H38A H 0.5039 0.6584 0.3594 0.039 Uiso 1 1 calc R U . . .
H38B H 0.4567 0.7056 0.3722 0.039 Uiso 1 1 calc R U . . .
H38C H 0.4857 0.7165 0.3221 0.039 Uiso 1 1 calc R U . . .
C39 C 0.44216(13) 0.53002(17) 0.34619(11) 0.0280(7) Uani 1 1 d . . . . .
C40 C 0.40483(16) 0.47730(18) 0.32545(15) 0.0422(9) Uani 1 1 d . . . . .
H40A H 0.3708 0.4926 0.3324 0.063 Uiso 1 1 calc R U . . .
H40B H 0.4105 0.4321 0.3404 0.063 Uiso 1 1 calc R U . . .
H40C H 0.4094 0.4736 0.2903 0.063 Uiso 1 1 calc R U . . .
C41 C 0.43406(16) 0.5362(2) 0.40116(13) 0.0419(9) Uani 1 1 d . . . . .
H41A H 0.4000 0.5520 0.4075 0.063 Uiso 1 1 calc R U . . .
H41B H 0.4578 0.5694 0.4146 0.063 Uiso 1 1 calc R U . . .
H41C H 0.4392 0.4909 0.4163 0.063 Uiso 1 1 calc R U . . .
C42 C 0.49517(14) 0.50344(18) 0.33703(13) 0.0369(8) Uani 1 1 d . . . . .
H42A H 0.4990 0.4576 0.3516 0.055 Uiso 1 1 calc R U . . .
H42B H 0.5193 0.5353 0.3516 0.055 Uiso 1 1 calc R U . . .
H42C H 0.5011 0.5004 0.3021 0.055 Uiso 1 1 calc R U . . .
N7 N 0.61873(10) 0.39236(13) 0.18205(9) 0.0237(6) Uani 1 1 d . . . . .
C0AA C 0.63283(12) 0.45082(15) 0.21631(11) 0.0246(7) Uani 1 1 d . . . . .
H0AA H 0.6625 0.4746 0.2029 0.030 Uiso 1 1 calc R U . . .
H0AB H 0.6052 0.4847 0.2167 0.030 Uiso 1 1 calc R U . . .
C43 C 0.57085(12) 0.35809(16) 0.19858(12) 0.0257(7) Uani 1 1 d . . . . .
H43A H 0.5772 0.3351 0.2300 0.031 Uiso 1 1 calc R U . . .
H43B H 0.5620 0.3217 0.1749 0.031 Uiso 1 1 calc R U . . .
C44 C 0.52611(13) 0.40585(18) 0.20453(14) 0.0363(8) Uani 1 1 d . . . . .
H44A H 0.5301 0.4333 0.2346 0.044 Uiso 1 1 calc R U . . .
H44B H 0.5248 0.4384 0.1769 0.044 Uiso 1 1 calc R U . . .
C45 C 0.47785(14) 0.3656(2) 0.20693(14) 0.0381(9) Uani 1 1 d . . . . .
H45A H 0.4749 0.3371 0.1773 0.046 Uiso 1 1 calc R U . . .
H45B H 0.4498 0.3987 0.2069 0.046 Uiso 1 1 calc R U . . .
C46 C 0.47286(14) 0.3190(2) 0.25072(13) 0.0385(9) Uani 1 1 d . . . . .
H46A H 0.4406 0.2953 0.2497 0.058 Uiso 1 1 calc R U . . .
H46B H 0.4751 0.3467 0.2803 0.058 Uiso 1 1 calc R U . . .
H46C H 0.4997 0.2846 0.2505 0.058 Uiso 1 1 calc R U . . .
C47 C 0.64418(13) 0.43024(16) 0.26829(11) 0.0273(7) Uani 1 1 d . . . . .
H47A H 0.6758 0.4038 0.2695 0.033 Uiso 1 1 calc R U . . .
H47B H 0.6172 0.4004 0.2809 0.033 Uiso 1 1 calc R U . . .
C48 C 0.64862(12) 0.49500(16) 0.29946(11) 0.0248(7) Uani 1 1 d . . . . .
H48A H 0.6737 0.5263 0.2849 0.030 Uiso 1 1 calc R U . . .
H48B H 0.6162 0.5195 0.2996 0.030 Uiso 1 1 calc R U . . .
C49 C 0.66356(17) 0.4789(2) 0.35103(13) 0.0423(9) Uani 1 1 d . . . . .
H49A H 0.6974 0.4598 0.3514 0.064 Uiso 1 1 calc R U . . .
H49B H 0.6403 0.4451 0.3648 0.064 Uiso 1 1 calc R U . . .
H49C H 0.6626 0.5213 0.3704 0.064 Uiso 1 1 calc R U . . .
C50 C 0.65842(12) 0.33685(15) 0.18122(11) 0.0240(7) Uani 1 1 d . . . . .
H50A H 0.6473 0.2998 0.1590 0.029 Uiso 1 1 calc R U . . .
H50B H 0.6607 0.3165 0.2141 0.029 Uiso 1 1 calc R U . . .
C51 C 0.71023(13) 0.35940(17) 0.16593(12) 0.0293(7) Uani 1 1 d . . . . .
H51A H 0.7233 0.3939 0.1892 0.035 Uiso 1 1 calc R U . . .
H51B H 0.7088 0.3812 0.1335 0.035 Uiso 1 1 calc R U . . .
C52 C 0.74470(13) 0.29665(17) 0.16447(12) 0.0294(7) Uani 1 1 d . . . . .
H52A H 0.7449 0.2743 0.1967 0.035 Uiso 1 1 calc R U . . .
H52B H 0.7316 0.2628 0.1408 0.035 Uiso 1 1 calc R U . . .
C53 C 0.79779(14) 0.3159(2) 0.15055(14) 0.0397(9) Uani 1 1 d . . . . .
H53A H 0.7979 0.3365 0.1181 0.059 Uiso 1 1 calc R U . . .
H53B H 0.8186 0.2743 0.1506 0.059 Uiso 1 1 calc R U . . .
H53C H 0.8110 0.3492 0.1740 0.059 Uiso 1 1 calc R U . . .
C54 C 0.61249(14) 0.42421(18) 0.13219(11) 0.0317(7) Uani 1 1 d . . . . .
H54C H 0.6441 0.4462 0.1221 0.038 Uiso 0.48(2) 1 calc R U P A 2
H54D H 0.5864 0.4604 0.1334 0.038 Uiso 0.48(2) 1 calc R U P A 2
H54A H 0.5847 0.4577 0.1344 0.038 Uiso 0.52(2) 1 calc R U P A 1
H54B H 0.6430 0.4512 0.1254 0.038 Uiso 0.52(2) 1 calc R U P A 1
C55 C 0.6029(5) 0.3799(6) 0.0888(4) 0.0317(7) Uani 0.52(2) 1 d . . P A 1
H55A H 0.6322 0.3499 0.0832 0.038 Uiso 0.52(2) 1 calc R U P A 1
H55B H 0.5739 0.3497 0.0954 0.038 Uiso 0.52(2) 1 calc R U P A 1
C55B C 0.5974(5) 0.3673(6) 0.0944(4) 0.0317(7) Uani 0.48(2) 1 d . . P A 2
H55C H 0.5742 0.3341 0.1098 0.038 Uiso 0.48(2) 1 calc R U P A 2
H55D H 0.6275 0.3415 0.0842 0.038 Uiso 0.48(2) 1 calc R U P A 2
C56 C 0.5930(5) 0.4203(6) 0.0447(3) 0.0317(7) Uani 0.52(2) 1 d . . P A 1
H56A H 0.5919 0.3892 0.0167 0.048 Uiso 0.52(2) 1 calc R U P A 1
H56B H 0.6196 0.4543 0.0401 0.048 Uiso 0.52(2) 1 calc R U P A 1
H56C H 0.5610 0.4441 0.0479 0.048 Uiso 0.52(2) 1 calc R U P A 1
C56B C 0.5712(7) 0.4005(6) 0.0474(3) 0.042(3) Uani 0.48(2) 1 d . . P A 2
H56D H 0.5659 0.3644 0.0230 0.063 Uiso 0.48(2) 1 calc R U P A 2
H56E H 0.5927 0.4366 0.0340 0.063 Uiso 0.48(2) 1 calc R U P A 2
H56F H 0.5391 0.4206 0.0567 0.063 Uiso 0.48(2) 1 calc R U P A 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 N1 150.59(10) . . ?
N5 Fe1 N2 85.57(10) . . ?
N1 Fe1 N2 99.88(10) . . ?
N5 Fe1 Cl1 100.31(7) . . ?
N1 Fe1 Cl1 107.49(7) . . ?
N2 Fe1 Cl1 97.48(7) . . ?
N5 Fe1 Fe3 157.67(7) . . ?
N1 Fe1 Fe3 51.19(7) . . ?
N2 Fe1 Fe3 95.64(7) . . ?
Cl1 Fe1 Fe3 57.385(19) . . ?
N5 Fe1 Fe2 105.77(7) . . ?
N1 Fe1 Fe2 98.09(7) . . ?
N2 Fe1 Fe2 45.04(6) . . ?
Cl1 Fe1 Fe2 54.80(2) . . ?
Fe3 Fe1 Fe2 61.995(16) . . ?
N6 Fe2 N2 146.04(10) . . ?
N6 Fe2 N3 86.69(10) . . ?
N2 Fe2 N3 98.95(10) . . ?
N6 Fe2 Cl1 109.12(7) . . ?
N2 Fe2 Cl1 103.19(7) . . ?
N3 Fe2 Cl1 98.22(7) . . ?
N6 Fe2 Fe1 165.63(7) . . ?
N2 Fe2 Fe1 48.33(7) . . ?
N3 Fe2 Fe1 90.08(6) . . ?
Cl1 Fe2 Fe1 57.497(19) . . ?
N6 Fe2 Fe3 112.57(7) . . ?
N2 Fe2 Fe3 93.82(7) . . ?
N3 Fe2 Fe3 44.55(6) . . ?
Cl1 Fe2 Fe3 56.184(19) . . ?
Fe1 Fe2 Fe3 56.833(16) . . ?
N4 Fe3 N3 150.03(10) . . ?
N4 Fe3 N1 85.51(10) . . ?
N3 Fe3 N1 98.24(10) . . ?
N4 Fe3 Cl1 107.39(8) . . ?
N3 Fe3 Cl1 100.35(7) . . ?
N1 Fe3 Cl1 105.01(7) . . ?
N4 Fe3 Fe1 107.35(7) . . ?
N3 Fe3 Fe1 96.48(7) . . ?
N1 Fe3 Fe1 47.19(7) . . ?
Cl1 Fe3 Fe1 58.843(19) . . ?
N4 Fe3 Fe2 161.67(8) . . ?
N3 Fe3 Fe2 48.13(7) . . ?
N1 Fe3 Fe2 94.51(7) . . ?
Cl1 Fe3 Fe2 54.87(2) . . ?
Fe1 Fe3 Fe2 61.171(14) . . ?
Fe2 Cl1 Fe3 68.95(2) . . ?
Fe2 Cl1 Fe1 67.70(2) . . ?
Fe3 Cl1 Fe1 63.77(2) . . ?
N4 Si1 C25 114.09(15) . . ?
N4 Si1 C26 105.21(14) . . ?
C25 Si1 C26 108.13(17) . . ?
N4 Si1 C27 112.75(16) . . ?
C25 Si1 C27 108.93(17) . . ?
C26 Si1 C27 107.37(16) . . ?
N5 Si2 C32 115.11(13) . . ?
N5 Si2 C31 105.38(13) . . ?
C32 Si2 C31 106.82(16) . . ?
N5 Si2 C33 111.37(13) . . ?
C32 Si2 C33 109.34(15) . . ?
C31 Si2 C33 108.46(14) . . ?
N6 Si3 C37 105.44(13) . . ?
N6 Si3 C38 113.78(14) . . ?
C37 Si3 C38 107.33(15) . . ?
N6 Si3 C39 113.02(13) . . ?
C37 Si3 C39 108.49(15) . . ?
C38 Si3 C39 108.48(15) . . ?
C7 N1 C1 115.0(2) . . ?
C7 N1 Fe1 116.17(18) . . ?
C1 N1 Fe1 116.47(18) . . ?
C7 N1 Fe3 105.94(18) . . ?
C1 N1 Fe3 116.77(17) . . ?
Fe1 N1 Fe3 81.62(9) . . ?
C13 N2 C3 116.9(2) . . ?
C13 N2 Fe2 111.81(18) . . ?
C3 N2 Fe2 115.33(17) . . ?
C13 N2 Fe1 106.10(17) . . ?
C3 N2 Fe1 116.00(18) . . ?
Fe2 N2 Fe1 86.63(9) . . ?
C19 N3 C5 115.0(2) . . ?
C19 N3 Fe3 114.34(18) . . ?
C5 N3 Fe3 118.67(17) . . ?
C19 N3 Fe2 103.75(17) . . ?
C5 N3 Fe2 113.34(17) . . ?
Fe3 N3 Fe2 87.32(9) . . ?
C12 N4 Si1 130.4(2) . . ?
C12 N4 Fe3 111.57(19) . . ?
Si1 N4 Fe3 117.93(13) . . ?
C18 N5 Si2 132.3(2) . . ?
C18 N5 Fe1 111.41(18) . . ?
Si2 N5 Fe1 116.25(13) . . ?
C24 N6 Si3 129.7(2) . . ?
C24 N6 Fe2 109.55(18) . . ?
Si3 N6 Fe2 120.51(13) . . ?
N1 C1 C2 114.0(2) . . ?
N1 C1 C6 111.6(2) . . ?
C2 C1 C6 109.6(2) . . ?
C3 C2 C1 114.7(2) . . ?
N2 C3 C2 111.5(2) . . ?
N2 C3 C4 113.0(2) . . ?
C2 C3 C4 109.6(2) . . ?
C3 C4 C5 114.6(2) . . ?
N3 C5 C6 113.1(2) . . ?
N3 C5 C4 112.5(2) . . ?
C6 C5 C4 109.0(2) . . ?
C5 C6 C1 114.4(2) . . ?
C8 C7 C12 120.4(3) . . ?
C8 C7 N1 121.7(3) . . ?
C12 C7 N1 117.9(3) . . ?
C7 C8 C9 121.2(3) . . ?
C10 C9 C8 119.2(3) . . ?
C9 C10 C11 120.6(3) . . ?
C10 C11 C12 121.7(3) . . ?
N4 C12 C11 124.5(3) . . ?
N4 C12 C7 118.7(3) . . ?
C11 C12 C7 116.8(3) . . ?
C14 C13 C18 120.1(3) . . ?
C14 C13 N2 121.9(3) . . ?
C18 C13 N2 117.8(2) . . ?
C15 C14 C13 121.3(3) . . ?
C14 C15 C16 119.4(3) . . ?
C15 C16 C17 120.1(3) . . ?
C16 C17 C18 122.2(3) . . ?
N5 C18 C17 124.8(3) . . ?
N5 C18 C13 118.3(3) . . ?
C17 C18 C13 116.8(3) . . ?
C20 C19 C24 120.2(3) . . ?
C20 C19 N3 121.0(3) . . ?
C24 C19 N3 118.7(2) . . ?
C19 C20 C21 121.9(3) . . ?
C20 C21 C22 118.5(3) . . ?
C23 C22 C21 120.7(3) . . ?
C22 C23 C24 122.1(3) . . ?
N6 C24 C23 124.8(3) . . ?
N6 C24 C19 118.6(2) . . ?
C23 C24 C19 116.5(3) . . ?
C29 C27 C28 108.4(3) . . ?
C29 C27 C30 109.4(3) . . ?
C28 C27 C30 108.9(3) . . ?
C29 C27 Si1 110.0(2) . . ?
C28 C27 Si1 110.0(2) . . ?
C30 C27 Si1 110.1(3) . . ?
C36 C33 C35 109.2(3) . . ?
C36 C33 C34 109.5(3) . . ?
C35 C33 C34 108.3(3) . . ?
C36 C33 Si2 110.8(2) . . ?
C35 C33 Si2 110.0(2) . . ?
C34 C33 Si2 109.1(2) . . ?
C42 C39 C41 108.7(3) . . ?
C42 C39 C40 108.7(3) . . ?
C41 C39 C40 109.0(3) . . ?
C42 C39 Si3 110.6(2) . . ?
C41 C39 Si3 110.2(2) . . ?
C40 C39 Si3 109.7(2) . . ?
C50 N7 C43 106.9(2) . . ?
C50 N7 C54 110.6(2) . . ?
C43 N7 C54 110.9(3) . . ?
C50 N7 C0AA 111.2(2) . . ?
C43 N7 C0AA 110.4(2) . . ?
C54 N7 C0AA 106.8(2) . . ?
C47 C0AA N7 116.2(2) . . ?
N7 C43 C44 115.8(3) . . ?
C45 C44 C43 111.5(3) . . ?
C44 C45 C46 114.7(3) . . ?
C0AA C47 C48 109.4(3) . . ?
C49 C48 C47 112.5(3) . . ?
N7 C50 C51 116.4(3) . . ?
C50 C51 C52 109.5(3) . . ?
C53 C52 C51 112.3(3) . . ?
C55 C54 N7 120.9(5) . . ?
N7 C54 C55B 110.2(5) . . ?
C56 C55 C54 113.0(7) . . ?
C54 C55B C56B 111.6(7) . . ?
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 N5 1.951(2) . ?
Fe1 N1 1.988(2) . ?
Fe1 N2 2.100(2) . ?
Fe1 Cl1 2.5579(8) . ?
Fe1 Fe3 2.6813(6) . ?
Fe1 Fe2 2.8062(6) . ?
Fe2 N6 1.959(2) . ?
Fe2 N2 1.989(2) . ?
Fe2 N3 2.108(2) . ?
Fe2 Cl1 2.4784(8) . ?
Fe2 Fe3 2.8281(6) . ?
Fe3 N4 1.961(2) . ?
Fe3 N3 1.986(2) . ?
Fe3 N1 2.112(2) . ?
Fe3 Cl1 2.5178(8) . ?
Si1 N4 1.722(3) . ?
Si1 C25 1.874(4) . ?
Si1 C26 1.876(3) . ?
Si1 C27 1.900(4) . ?
Si2 N5 1.718(2) . ?
Si2 C32 1.879(3) . ?
Si2 C31 1.879(3) . ?
Si2 C33 1.903(3) . ?
Si3 N6 1.715(2) . ?
Si3 C37 1.879(3) . ?
Si3 C38 1.883(3) . ?
Si3 C39 1.906(3) . ?
N1 C7 1.436(4) . ?
N1 C1 1.498(4) . ?
N2 C13 1.429(4) . ?
N2 C3 1.497(4) . ?
N3 C19 1.441(4) . ?
N3 C5 1.496(4) . ?
N4 C12 1.393(4) . ?
N5 C18 1.394(4) . ?
N6 C24 1.393(4) . ?
C1 C2 1.537(4) . ?
C1 C6 1.541(4) . ?
C2 C3 1.535(4) . ?
C3 C4 1.538(4) . ?
C4 C5 1.543(4) . ?
C5 C6 1.537(4) . ?
C7 C8 1.392(4) . ?
C7 C12 1.425(4) . ?
C8 C9 1.393(5) . ?
C9 C10 1.380(5) . ?
C10 C11 1.390(5) . ?
C11 C12 1.414(4) . ?
C13 C14 1.400(4) . ?
C13 C18 1.425(4) . ?
C14 C15 1.385(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.407(4) . ?
C19 C20 1.387(4) . ?
C19 C24 1.435(4) . ?
C20 C21 1.387(4) . ?
C21 C22 1.394(4) . ?
C22 C23 1.381(4) . ?
C23 C24 1.409(4) . ?
C27 C29 1.532(5) . ?
C27 C28 1.533(5) . ?
C27 C30 1.543(6) . ?
C33 C36 1.533(4) . ?
C33 C35 1.534(4) . ?
C33 C34 1.539(4) . ?
C39 C42 1.534(5) . ?
C39 C41 1.537(5) . ?
C39 C40 1.540(5) . ?
N7 C50 1.513(4) . ?
N7 C43 1.516(4) . ?
N7 C54 1.517(4) . ?
N7 C0AA 1.523(4) . ?
C0AA C47 1.520(4) . ?
C43 C44 1.524(4) . ?
C44 C45 1.513(5) . ?
C45 C46 1.515(5) . ?
C47 C48 1.525(4) . ?
C48 C49 1.511(5) . ?
C50 C51 1.517(5) . ?
C51 C52 1.528(4) . ?
C52 C53 1.522(5) . ?
C54 C55 1.495(12) . ?
C54 C55B 1.571(13) . ?
C55 C56 1.470(12) . ?
C55B C56B 1.607(14) . ?
