#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:10:25 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 292936 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/10/1571007.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_1571007
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            'C53 H76 Fe2 N8 Si3 Zn'
_chemical_formula_weight         1086.55
_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
_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                109.6426(17)
_cell_angle_beta                 95.5642(18)
_cell_angle_gamma                102.0493(18)
_cell_formula_units_Z            2
_cell_length_a                   12.4239(10)
_cell_length_b                   14.2358(12)
_cell_length_c                   19.0442(16)
_cell_measurement_reflns_used    9258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.0155
_cell_measurement_theta_min      2.2555
_cell_volume                     3050.8(4)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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     0.40651
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52947
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        14.015
_diffrn_reflns_theta_max         14.015
_diffrn_reflns_theta_min         0.900
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+3.3220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8591
_reflns_number_total             10463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03606e2.cif
_cod_data_source_block           cj_032615_sq
_cod_depositor_comments
'Adding full bibliography for 1571003--1571015.cif.'
_cod_database_code               1571007
_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   0.947
_shelx_estimated_absorpt_t_max   0.982
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
C0AA C -0.0745(2) -0.30045(19) 0.04354(14) 0.0208(6) Uani 1 1 d . . . . .
H0AA H -0.0902 -0.3763 0.0143 0.025 Uiso 1 1 calc R U . . .
C2 C -0.0235(2) -0.24373(19) -0.00562(14) 0.0199(5) Uani 1 1 d . . . . .
H2A H -0.0748 -0.2686 -0.0549 0.024 Uiso 1 1 calc R U . . .
H2B H 0.0479 -0.2614 -0.0157 0.024 Uiso 1 1 calc R U . . .
C3 C -0.0011(2) -0.12592(19) 0.03010(14) 0.0191(5) Uani 1 1 d . . . . .
H3 H 0.0085 -0.1004 -0.0124 0.023 Uiso 1 1 calc R U . . .
C4 C -0.1048(2) -0.09602(19) 0.05896(15) 0.0206(5) Uani 1 1 d . . . . .
H4A H -0.1567 -0.0986 0.0151 0.025 Uiso 1 1 calc R U . . .
H4B H -0.0807 -0.0232 0.0944 0.025 Uiso 1 1 calc R U . . .
C5 C -0.1716(2) -0.15954(19) 0.09911(14) 0.0205(5) Uani 1 1 d . . . . .
H5 H -0.2482 -0.1475 0.0969 0.025 Uiso 1 1 calc R U . . .
C6 C -0.1852(2) -0.27540(19) 0.05882(15) 0.0216(6) Uani 1 1 d . . . . .
H6A H -0.2178 -0.3125 0.0905 0.026 Uiso 1 1 calc R U . . .
H6B H -0.2379 -0.3002 0.0101 0.026 Uiso 1 1 calc R U . . .
C7 C -0.1876(2) -0.1005(2) 0.23283(15) 0.0228(6) Uani 1 1 d . . . . .
C8 C -0.2768(2) -0.0551(2) 0.22729(16) 0.0279(6) Uani 1 1 d . . . . .
H8 H -0.3030 -0.0495 0.1807 0.033 Uiso 1 1 calc R U . . .
C9 C -0.3265(3) -0.0187(2) 0.28927(17) 0.0365(7) Uani 1 1 d . . . . .
H9 H -0.3866 0.0119 0.2851 0.044 Uiso 1 1 calc R U . . .
C1AA C -0.2890(3) -0.0266(2) 0.35807(17) 0.0385(7) Uani 1 1 d . . . . .
H1AA H -0.3226 0.0002 0.4007 0.046 Uiso 1 1 calc R U . . .
C4AA C -0.2034(3) -0.0729(2) 0.36477(16) 0.0324(7) Uani 1 1 d . . . . .
H4AA H -0.1785 -0.0773 0.4120 0.039 Uiso 1 1 calc R U . . .
C2AA C -0.1530(2) -0.1133(2) 0.30284(15) 0.0244(6) Uani 1 1 d . . . . .
C3AA C 0.0401(2) -0.36196(19) 0.12421(15) 0.0212(6) Uani 1 1 d . . . . .
C5AA C -0.0394(2) -0.4471(2) 0.12434(15) 0.0236(6) Uani 1 1 d . . . . .
H5AA H -0.1168 -0.4515 0.1131 0.028 Uiso 1 1 calc R U . . .
C15 C -0.0057(2) -0.5251(2) 0.14081(16) 0.0269(6) Uani 1 1 d . . . . .
H15 H -0.0598 -0.5831 0.1409 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1082(2) -0.5182(2) 0.15734(16) 0.0276(6) Uani 1 1 d . . . . .
H16 H 0.1316 -0.5702 0.1709 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1872(2) -0.4365(2) 0.15408(15) 0.0258(6) Uani 1 1 d . . . . .
H17 H 0.2643 -0.4339 0.1645 0.031 Uiso 1 1 calc R U . . .
C6AA C 0.1559(2) -0.35676(19) 0.13568(14) 0.0218(6) Uani 1 1 d . . . . .
C19 C 0.1991(2) -0.03677(19) 0.05465(14) 0.0190(5) Uani 1 1 d . . . . .
C20 C 0.2131(2) -0.0897(2) -0.01851(15) 0.0226(6) Uani 1 1 d . . . . .
H20 H 0.1607 -0.1533 -0.0482 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3017(2) -0.0520(2) -0.04941(16) 0.0266(6) Uani 1 1 d . . . . .
H21 H 0.3100 -0.0891 -0.0995 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3769(3) 0.0404(2) -0.00565(17) 0.0321(7) Uani 1 1 d . . . . .
H22 H 0.4381 0.0672 -0.0257 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3645(3) 0.0943(2) 0.06662(17) 0.0331(7) Uani 1 1 d . . . . .
H23 H 0.4169 0.1587 0.0946 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2772(2) 0.0585(2) 0.10141(15) 0.0246(6) Uani 1 1 d . . . . .
C25 C -0.0242(2) 0.1194(2) 0.29695(15) 0.0270(6) Uani 1 1 d . . . . .
H25 H -0.0121 0.0718 0.3199 0.032 Uiso 1 1 calc R U . . .
C26 C -0.0893(3) 0.1855(2) 0.32728(18) 0.0385(7) Uani 1 1 d . . . . .
H26 H -0.1204 0.1838 0.3706 0.046 Uiso 1 1 calc R U . . .
C27 C -0.1083(3) 0.2534(3) 0.2937(2) 0.0478(9) Uani 1 1 d . . . . .
H27 H -0.1520 0.3001 0.3137 0.057 Uiso 1 1 calc R U . . .
C28 C -0.0630(3) 0.2529(3) 0.2304(2) 0.0472(9) Uani 1 1 d . . . . .
H28 H -0.0766 0.2980 0.2054 0.057 Uiso 1 1 calc R U . . .
C29 C 0.0023(3) 0.1861(2) 0.20405(17) 0.0347(7) Uani 1 1 d . . . . .
H29 H 0.0343 0.1870 0.1609 0.042 Uiso 1 1 calc R U . . .
C30 C 0.2215(2) -0.0463(2) 0.31111(14) 0.0226(6) Uani 1 1 d . . . . .
C31 C 0.2090(3) 0.0274(3) 0.37662(17) 0.0497(10) Uani 1 1 d . . . . .
H31 H 0.1461 0.0556 0.3762 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2870(3) 0.0612(3) 0.44328(18) 0.0544(10) Uani 1 1 d . . . . .
H32 H 0.2766 0.1121 0.4876 0.065 Uiso 1 1 calc R U . . .
C33 C 0.3777(3) 0.0225(3) 0.44592(17) 0.0416(8) Uani 1 1 d . . . . .
H33 H 0.4319 0.0474 0.4911 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3894(3) -0.0536(3) 0.38185(18) 0.0475(9) Uani 1 1 d . . . . .
H34 H 0.4511 -0.0832 0.3832 0.057 Uiso 1 1 calc R U . . .
C35 C 0.3119(3) -0.0874(3) 0.31525(17) 0.0381(8) Uani 1 1 d . . . . .
H35 H 0.3215 -0.1399 0.2716 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4212(2) -0.1210(2) 0.13050(16) 0.0272(6) Uani 1 1 d . . . . .
H36A H 0.4045 -0.0768 0.1778 0.041 Uiso 1 1 calc R U . . .
H36B H 0.3837 -0.1093 0.0876 0.041 Uiso 1 1 calc R U . . .
H36C H 0.5022 -0.1042 0.1321 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4597(3) -0.2847(2) 0.19255(18) 0.0360(7) Uani 1 1 d . . . . .
H37A H 0.5380 -0.2485 0.1977 0.054 Uiso 1 1 calc R U . . .
H37B H 0.4527 -0.3591 0.1769 0.054 Uiso 1 1 calc R U . . .
H37C H 0.4352 -0.2599 0.2413 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3842(2) -0.3443(2) 0.02115(17) 0.0262(6) Uani 1 1 d . . . . .
C39 C 0.3414(3) -0.4589(2) 0.00800(19) 0.0350(7) Uani 1 1 d . . . . .
H39A H 0.3506 -0.5008 -0.0426 0.052 Uiso 1 1 calc R U . . .
H39B H 0.2621 -0.4741 0.0118 0.052 Uiso 1 1 calc R U . . .
H39C H 0.3843 -0.4752 0.0463 0.052 Uiso 1 1 calc R U . . .
C40 C 0.5080(3) -0.3234(2) 0.0135(2) 0.0385(8) Uani 1 1 d . . . . .
H40A H 0.5514 -0.3373 0.0530 0.058 Uiso 1 1 calc R U . . .
H40B H 0.5360 -0.2511 0.0192 0.058 Uiso 1 1 calc R U . . .
H40C H 0.5157 -0.3684 -0.0365 0.058 Uiso 1 1 calc R U . . .
C41 C 0.3174(3) -0.3212(2) -0.04028(17) 0.0365(7) Uani 1 1 d . . . . .
H41A H 0.3216 -0.3685 -0.0904 0.055 Uiso 1 1 calc R U . . .
H41B H 0.3489 -0.2499 -0.0358 0.055 Uiso 1 1 calc R U . . .
H41C H 0.2391 -0.3303 -0.0339 0.055 Uiso 1 1 calc R U . . .
C42 C 0.3570(5) 0.3338(4) 0.1840(4) 0.0473(14) Uani 0.700(2) 1 d . . P A 1
H42A H 0.2965 0.3106 0.1402 0.071 Uiso 0.700(2) 1 calc R U P A 1
H42B H 0.4293 0.3412 0.1672 0.071 Uiso 0.700(2) 1 calc R U P A 1
H42C H 0.3535 0.4005 0.2202 0.071 Uiso 0.700(2) 1 calc R U P A 1
C43 C 0.2667(4) 0.2793(4) 0.3138(3) 0.0478(12) Uani 0.700(2) 1 d . . P A 1
H43A H 0.3146 0.3434 0.3521 0.072 Uiso 0.700(2) 1 calc R U P A 1
H43B H 0.2504 0.2264 0.3362 0.072 Uiso 0.700(2) 1 calc R U P A 1
H43C H 0.1966 0.2919 0.2956 0.072 Uiso 0.700(2) 1 calc R U P A 1
C44 C 0.4867(4) 0.2383(4) 0.2758(3) 0.0382(10) Uani 0.700(2) 1 d . . P A 1
C45 C 0.5522(5) 0.3511(4) 0.3218(3) 0.0574(13) Uani 0.700(2) 1 d . . P A 1
H45A H 0.5094 0.3836 0.3593 0.086 Uiso 0.700(2) 1 calc R U P A 1
H45B H 0.5639 0.3890 0.2875 0.086 Uiso 0.700(2) 1 calc R U P A 1
H45C H 0.6248 0.3524 0.3479 0.086 Uiso 0.700(2) 1 calc R U P A 1
C46 C 0.4751(4) 0.1775(4) 0.3287(3) 0.0449(12) Uani 0.700(2) 1 d . . P A 1
H46A H 0.5496 0.1790 0.3519 0.067 Uiso 0.700(2) 1 calc R U P A 1
H46B H 0.4333 0.1059 0.2995 0.067 Uiso 0.700(2) 1 calc R U P A 1
H46C H 0.4349 0.2088 0.3684 0.067 Uiso 0.700(2) 1 calc R U P A 1
C47 C 0.5555(4) 0.1901(5) 0.2187(3) 0.0491(12) Uani 0.700(2) 1 d . . P A 1
H47A H 0.5649 0.2269 0.1836 0.074 Uiso 0.700(2) 1 calc R U P A 1
H47B H 0.5168 0.1174 0.1903 0.074 Uiso 0.700(2) 1 calc R U P A 1
H47C H 0.6291 0.1949 0.2455 0.074 Uiso 0.700(2) 1 calc R U P A 1
C48 C -0.0003(3) -0.1534(3) 0.46272(17) 0.0448(8) Uani 1 1 d . . . . .
H48A H 0.0192 -0.1963 0.4903 0.067 Uiso 1 1 calc R U . . .
H48B H -0.0618 -0.1253 0.4819 0.067 Uiso 1 1 calc R U . . .
H48C H 0.0650 -0.0966 0.4701 0.067 Uiso 1 1 calc R U . . .
C49 C 0.0748(3) -0.2873(2) 0.32874(17) 0.0334(7) Uani 1 1 d . . . . .
H49A H 0.1379 -0.2310 0.3316 0.050 Uiso 1 1 calc R U . . .
H49B H 0.0521 -0.3369 0.2764 0.050 Uiso 1 1 calc R U . . .
H49C H 0.0972 -0.3219 0.3621 0.050 Uiso 1 1 calc R U . . .
C50 C -0.1746(3) -0.3448(3) 0.3429(2) 0.0436(8) Uani 1 1 d . . . . .
C51 C -0.2549(4) -0.3123(3) 0.3967(3) 0.0766(15) Uani 1 1 d . . . . .
H51A H -0.2853 -0.2594 0.3859 0.115 Uiso 1 1 calc R U . . .
H51B H -0.2147 -0.2844 0.4492 0.115 Uiso 1 1 calc R U . . .
H51C H -0.3163 -0.3724 0.3894 0.115 Uiso 1 1 calc R U . . .
C52 C -0.2391(3) -0.3821(3) 0.2625(2) 0.0662(12) Uani 1 1 d . . . . .
H52A H -0.3027 -0.4406 0.2546 0.099 Uiso 1 1 calc R U . . .
H52B H -0.1897 -0.4037 0.2265 0.099 Uiso 1 1 calc R U . . .
H52C H -0.2664 -0.3259 0.2546 0.099 Uiso 1 1 calc R U . . .
C53 C -0.1347(4) -0.4343(3) 0.3551(4) 0.0963(19) Uani 1 1 d . . . . .
H53A H -0.0922 -0.4106 0.4066 0.144 Uiso 1 1 calc R U . . .
H53B H -0.0869 -0.4580 0.3184 0.144 Uiso 1 1 calc R U . . .
H53C H -0.1997 -0.4913 0.3479 0.144 Uiso 1 1 calc R U . . .
N1 N 0.00740(17) -0.27490(15) 0.11446(12) 0.0183(5) Uani 1 1 d . . . . .
N2 N 0.10697(17) -0.07520(15) 0.08646(11) 0.0171(4) Uani 1 1 d . . . . .
N3 N -0.12342(18) -0.13084(16) 0.17907(12) 0.0208(5) Uani 1 1 d . . . . .
N4 N 0.23036(18) -0.27333(16) 0.12889(12) 0.0210(5) Uani 1 1 d . . . . .
N5 N 0.2636(2) 0.11119(17) 0.17400(13) 0.0267(5) Uani 1 1 d . . . . .
N6 N -0.07117(19) -0.16588(17) 0.30083(12) 0.0238(5) Uani 1 1 d . . . . .
N7 N 0.02265(19) 0.11989(16) 0.23647(12) 0.0238(5) Uani 1 1 d . . . . .
N8 N 0.14489(17) -0.07740(16) 0.24221(11) 0.0197(5) Uani 1 1 d . . . . .
Si1 Si 0.36989(6) -0.25926(5) 0.11903(4) 0.02272(18) Uani 1 1 d . . . . .
Si2 Si 0.34055(12) 0.23383(10) 0.23231(8) 0.0306(3) Uani 0.700(2) 1 d . . P A 1
Si3 Si -0.04490(7) -0.23388(6) 0.35924(4) 0.0284(2) Uani 1 1 d . . . . .
Fe1 Fe 0.00067(3) -0.17417(3) 0.21497(2) 0.01652(14) Uani 0.969(2) 1 d . . . A .
Fe2 Fe 0.15281(3) -0.16607(3) 0.13963(2) 0.01525(14) Uani 0.974(2) 1 d . . . A .
Zn1 Zn 0.13018(3) 0.03310(2) 0.19586(2) 0.01844(12) Uani 0.9702(19) 1 d . . . A
.
Si2A Si 0.3736(3) 0.2075(3) 0.2463(2) 0.0306(3) Uani 0.300(2) 1 d . . P A 2
C43A C 0.3234(10) 0.2252(9) 0.3381(6) 0.0478(12) Uani 0.300(2) 1 d . . P A 2
H43D H 0.2479 0.2356 0.3335 0.072 Uiso 0.300(2) 1 calc R U P A 2
H43E H 0.3741 0.2855 0.3784 0.072 Uiso 0.300(2) 1 calc R U P A 2
H43F H 0.3218 0.1636 0.3507 0.072 Uiso 0.300(2) 1 calc R U P A 2
C44A C 0.3926(10) 0.3377(8) 0.2321(8) 0.0473(14) Uani 0.300(2) 1 d . . P A 2
C42A C 0.5071(10) 0.1826(9) 0.2623(7) 0.0382(10) Uani 0.300(2) 1 d . . P A 2
H42D H 0.4969 0.1138 0.2651 0.057 Uiso 0.300(2) 1 calc R U P A 2
H42E H 0.5515 0.2346 0.3101 0.057 Uiso 0.300(2) 1 calc R U P A 2
H42F H 0.5462 0.1856 0.2205 0.057 Uiso 0.300(2) 1 calc R U P A 2
C46A C 0.3182(13) 0.3245(12) 0.1597(9) 0.0449(12) Uani 0.300(2) 1 d . . P A 2
H46D H 0.3439 0.2817 0.1159 0.067 Uiso 0.300(2) 1 calc R U P A 2
H46E H 0.3216 0.3923 0.1565 0.067 Uiso 0.300(2) 1 calc R U P A 2
H46F H 0.2408 0.2910 0.1599 0.067 Uiso 0.300(2) 1 calc R U P A 2
C45A C 0.2835(11) 0.3806(10) 0.2674(8) 0.0574(13) Uani 0.300(2) 1 d . . P A 2
H45D H 0.2553 0.3435 0.2996 0.086 Uiso 0.300(2) 1 calc R U P A 2
H45E H 0.2235 0.3683 0.2254 0.086 Uiso 0.300(2) 1 calc R U P A 2
H45F H 0.3090 0.4547 0.2975 0.086 Uiso 0.300(2) 1 calc R U P A 2
C47A C 0.4781(10) 0.4221(9) 0.3010(7) 0.0491(12) Uani 0.300(2) 1 d . . P A 2
H47D H 0.4659 0.4094 0.3474 0.074 Uiso 0.300(2) 1 calc R U P A 2
H47E H 0.4679 0.4903 0.3057 0.074 Uiso 0.300(2) 1 calc R U P A 2
H47F H 0.5544 0.4198 0.2930 0.074 Uiso 0.300(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 0.0000 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 0.1940 0.2970 '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'
Si Si 0.0260 0.0220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2550 0.5200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C0AA C6 113.1(2) . . ?
N1 C0AA C2 110.2(2) . . ?
C6 C0AA C2 109.6(2) . . ?
N1 C0AA H0AA 107.9 . . ?
C6 C0AA H0AA 107.9 . . ?
C2 C0AA H0AA 107.9 . . ?
C0AA C2 C3 113.9(2) . . ?
C0AA C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C0AA C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 C4 115.1(2) . . ?
N2 C3 C2 113.3(2) . . ?
C4 C3 C2 110.3(2) . . ?
N2 C3 H3 105.7 . . ?
C4 C3 H3 105.7 . . ?
C2 C3 H3 105.7 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4A 107.6 . . ?
C5 C4 H4A 107.6 . . ?
C3 C4 H4B 107.6 . . ?
C5 C4 H4B 107.6 . . ?
H4A C4 H4B 107.1 . . ?
N3 C5 C6 108.3(2) . . ?
N3 C5 C4 114.0(2) . . ?
C6 C5 C4 111.6(2) . . ?
N3 C5 H5 107.6 . . ?
C6 C5 H5 107.6 . . ?
C4 C5 H5 107.6 . . ?
C0AA C6 C5 112.3(2) . . ?
C0AA C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C0AA C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 C8 126.9(2) . . ?
N3 C7 C2AA 114.0(2) . . ?
C8 C7 C2AA 119.0(2) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C1AA 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C1AA C9 H9 119.8 . . ?
C4AA C1AA C9 120.6(3) . . ?
C4AA C1AA H1AA 119.7 . . ?
C9 C1AA H1AA 119.7 . . ?
C1AA C4AA C2AA 120.7(3) . . ?
C1AA C4AA H4AA 119.6 . . ?
C2AA C4AA H4AA 119.6 . . ?
N6 C2AA C4AA 126.5(2) . . ?
N6 C2AA C7 114.7(2) . . ?
C4AA C2AA C7 118.7(3) . . ?
C5AA C3AA C6AA 121.1(2) . . ?
C5AA C3AA N1 121.2(2) . . ?
C6AA C3AA N1 117.7(2) . . ?
C15 C5AA C3AA 120.2(3) . . ?
C15 C5AA H5AA 119.9 . . ?
C3AA C5AA H5AA 119.9 . . ?
C5AA C15 C16 119.6(2) . . ?
C5AA C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C6AA 121.5(3) . . ?
C16 C17 H17 119.3 . . ?
C6AA C17 H17 119.3 . . ?
N4 C6AA C17 124.9(2) . . ?
N4 C6AA C3AA 118.2(2) . . ?
C17 C6AA C3AA 116.9(2) . . ?
C20 C19 C24 120.6(2) . . ?
C20 C19 N2 121.9(2) . . ?
C24 C19 N2 117.4(2) . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 118.4(3) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 123.1(3) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
N5 C24 C23 124.0(2) . . ?
N5 C24 C19 120.8(2) . . ?
C23 C24 C19 115.1(2) . . ?
N7 C25 C26 122.7(3) . . ?
N7 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C27 C26 C25 118.9(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 119.0(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
N7 C29 C28 123.0(3) . . ?
N7 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C35 C30 C31 117.3(3) . . ?
C35 C30 N8 121.5(3) . . ?
C31 C30 N8 121.2(3) . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 118.7(3) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 121.4(3) . . ?
C30 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C41 108.5(2) . . ?
C39 C38 C40 108.2(2) . . ?
C41 C38 C40 109.0(2) . . ?
C39 C38 Si1 111.3(2) . . ?
C41 C38 Si1 110.36(19) . . ?
C40 C38 Si1 109.4(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C47 C44 C46 106.8(4) . . ?
C47 C44 C45 108.1(4) . . ?
C46 C44 C45 109.4(4) . . ?
C47 C44 Si2 114.4(3) . . ?
C46 C44 Si2 108.0(3) . . ?
C45 C44 Si2 109.9(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si3 C49 H49A 109.5 . . ?
Si3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C50 C51 107.4(4) . . ?
C52 C50 C53 108.9(4) . . ?
C51 C50 C53 109.5(4) . . ?
C52 C50 Si3 110.7(2) . . ?
C51 C50 Si3 112.2(2) . . ?
C53 C50 Si3 108.1(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C3AA N1 C0AA 115.01(19) . . ?
C3AA N1 Fe1 109.61(15) . . ?
C0AA N1 Fe1 123.88(17) . . ?
C3AA N1 Fe2 104.11(15) . . ?
C0AA N1 Fe2 120.64(15) . . ?
Fe1 N1 Fe2 76.81(7) . . ?
C19 N2 C3 113.50(19) . . ?
C19 N2 Fe2 109.10(15) . . ?
C3 N2 Fe2 113.65(14) . . ?
C19 N2 Zn1 104.94(15) . . ?
C3 N2 Zn1 127.21(16) . . ?
Fe2 N2 Zn1 84.40(7) . . ?
C7 N3 C5 118.8(2) . . ?
C7 N3 Fe1 112.90(16) . . ?
C5 N3 Fe1 124.90(17) . . ?
C6AA N4 Si1 128.71(18) . . ?
C6AA N4 Fe2 107.10(17) . . ?
Si1 N4 Fe2 124.06(11) . . ?
C24 N5 Si2 125.74(19) . . ?
C24 N5 Si2A 124.1(2) . . ?
C24 N5 Zn1 109.09(17) . . ?
Si2 N5 Zn1 124.70(14) . . ?
Si2A N5 Zn1 123.42(17) . . ?
C2AA N6 Si3 126.31(19) . . ?
C2AA N6 Fe1 111.60(17) . . ?
Si3 N6 Fe1 121.54(13) . . ?
C29 N7 C25 117.5(3) . . ?
C29 N7 Zn1 118.5(2) . . ?
C25 N7 Zn1 123.86(19) . . ?
C30 N8 Fe1 125.83(17) . . ?
C30 N8 Fe2 129.50(18) . . ?
Fe1 N8 Fe2 79.71(8) . . ?
C30 N8 Zn1 118.14(16) . . ?
Fe1 N8 Zn1 106.66(10) . . ?
Fe2 N8 Zn1 86.17(8) . . ?
N4 Si1 C36 104.31(12) . . ?
N4 Si1 C37 114.38(13) . . ?
C36 Si1 C37 108.53(13) . . ?
N4 Si1 C38 111.52(11) . . ?
C36 Si1 C38 109.00(13) . . ?
C37 Si1 C38 108.88(14) . . ?
N5 Si2 C43 107.67(18) . . ?
N5 Si2 C44 113.49(18) . . ?
C43 Si2 C44 106.1(2) . . ?
N5 Si2 C42 114.3(2) . . ?
C43 Si2 C42 107.8(3) . . ?
C44 Si2 C42 107.1(2) . . ?
N6 Si3 C49 105.66(12) . . ?
N6 Si3 C48 115.05(13) . . ?
C49 Si3 C48 106.40(15) . . ?
N6 Si3 C50 109.27(14) . . ?
C49 Si3 C50 109.82(15) . . ?
C48 Si3 C50 110.43(16) . . ?
N6 Fe1 N8 112.22(9) . . ?
N6 Fe1 N3 84.44(9) . . ?
N8 Fe1 N3 116.52(9) . . ?
N6 Fe1 N1 140.75(9) . . ?
N8 Fe1 N1 102.72(9) . . ?
N3 Fe1 N1 95.85(9) . . ?
N6 Fe1 Fe2 159.61(7) . . ?
N8 Fe1 Fe2 50.89(6) . . ?
N3 Fe1 Fe2 112.53(7) . . ?
N1 Fe1 Fe2 52.02(6) . . ?
N4 Fe2 N8 118.33(9) . . ?
N4 Fe2 N1 88.31(9) . . ?
N8 Fe2 N1 100.37(9) . . ?
N4 Fe2 N2 142.45(9) . . ?
N8 Fe2 N2 96.27(8) . . ?
N1 Fe2 N2 100.01(8) . . ?
N4 Fe2 Fe1 114.04(7) . . ?
N8 Fe2 Fe1 49.40(6) . . ?
N1 Fe2 Fe1 51.17(6) . . ?
N2 Fe2 Fe1 99.12(6) . . ?
N4 Fe2 Zn1 155.02(6) . . ?
N8 Fe2 Zn1 48.64(6) . . ?
N1 Fe2 Zn1 113.66(6) . . ?
N2 Fe2 Zn1 48.70(6) . . ?
Fe1 Fe2 Zn1 75.127(15) . . ?
N5 Zn1 N7 113.24(9) . . ?
N5 Zn1 N8 119.42(9) . . ?
N7 Zn1 N8 115.89(9) . . ?
N5 Zn1 N2 87.73(9) . . ?
N7 Zn1 N2 125.54(8) . . ?
N8 Zn1 N2 91.12(8) . . ?
N5 Zn1 Fe2 102.16(7) . . ?
N7 Zn1 Fe2 143.94(6) . . ?
N8 Zn1 Fe2 45.19(6) . . ?
N2 Zn1 Fe2 46.90(5) . . ?
C42A Si2A N5 119.7(4) . . ?
C42A Si2A C43A 103.9(6) . . ?
N5 Si2A C43A 106.2(4) . . ?
C42A Si2A C44A 109.7(6) . . ?
N5 Si2A C44A 109.6(4) . . ?
C43A Si2A C44A 106.9(6) . . ?
Si2A C43A H43D 109.5 . . ?
Si2A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
Si2A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C46A C44A C47A 141.3(11) . . ?
C46A C44A C45A 79.3(10) . . ?
C47A C44A C45A 91.2(9) . . ?
C46A C44A Si2A 110.5(9) . . ?
C47A C44A Si2A 108.2(8) . . ?
C45A C44A Si2A 102.5(8) . . ?
Si2A C42A H42D 109.5 . . ?
Si2A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
Si2A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44A C47A H47D 109.5 . . ?
C44A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C44A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 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
C0AA N1 1.497(3) . ?
C0AA C6 1.522(4) . ?
C0AA C2 1.530(3) . ?
C0AA H0AA 1.0000 . ?
C2 C3 1.534(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.507(3) . ?
C3 C4 1.534(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.539(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N3 1.465(3) . ?
C5 C6 1.532(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.370(3) . ?
C7 C8 1.407(4) . ?
C7 C2AA 1.442(4) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C1AA 1.396(4) . ?
C9 H9 0.9500 . ?
C1AA C4AA 1.380(4) . ?
C1AA H1AA 0.9500 . ?
C4AA C2AA 1.397(4) . ?
C4AA H4AA 0.9500 . ?
C2AA N6 1.379(4) . ?
C3AA C5AA 1.396(4) . ?
C3AA C6AA 1.417(4) . ?
C3AA N1 1.444(3) . ?
C5AA C15 1.381(4) . ?
C5AA H5AA 0.9500 . ?
C15 C16 1.395(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C6AA 1.409(4) . ?
C17 H17 0.9500 . ?
C6AA N4 1.396(3) . ?
C19 C20 1.391(4) . ?
C19 C24 1.430(4) . ?
C19 N2 1.439(3) . ?
C20 C21 1.391(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.418(4) . ?
C23 H23 0.9500 . ?
C24 N5 1.379(4) . ?
C25 N7 1.341(4) . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(5) . ?
C28 H28 0.9500 . ?
C29 N7 1.340(4) . ?
C29 H29 0.9500 . ?
C30 C35 1.378(4) . ?
C30 C31 1.381(4) . ?
C30 N8 1.420(3) . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.357(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 Si1 1.868(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 Si1 1.883(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.531(4) . ?
C38 C41 1.533(4) . ?
C38 C40 1.536(4) . ?
C38 Si1 1.900(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 . ?
C42 Si2 1.925(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 Si2 1.875(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C47 1.518(8) . ?
C44 C46 1.531(7) . ?
C44 C45 1.543(7) . ?
C44 Si2 1.901(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 Si3 1.873(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 Si3 1.862(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.518(5) . ?
C50 C51 1.527(5) . ?
C50 C53 1.537(6) . ?
C50 Si3 1.923(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 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N1 Fe1 1.991(2) . ?
N1 Fe2 2.014(2) . ?
N2 Fe2 2.0248(19) . ?
N2 Zn1 2.083(2) . ?
N3 Fe1 1.924(2) . ?
N4 Si1 1.739(2) . ?
N4 Fe2 1.935(2) . ?
N5 Si2 1.729(2) . ?
N5 Si2A 1.796(4) . ?
N5 Zn1 1.958(2) . ?
N6 Si3 1.751(2) . ?
N6 Fe1 1.919(2) . ?
N7 Zn1 2.039(2) . ?
N8 Fe1 1.920(2) . ?
N8 Fe2 1.962(2) . ?
N8 Zn1 2.076(2) . ?
Fe1 Fe2 2.4881(5) . ?
Fe2 Zn1 2.7596(5) . ?
Si2A C42A 1.786(12) . ?
Si2A C43A 1.870(12) . ?
Si2A C44A 1.932(12) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A C46A 1.515(16) . ?
C44A C47A 1.560(15) . ?
C44A C45A 1.705(18) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C0AA C2 C3 -65.8(3) . . . . ?
C6 C0AA C2 C3 59.2(3) . . . . ?
C0AA C2 C3 N2 81.9(3) . . . . ?
C0AA C2 C3 C4 -48.9(3) . . . . ?
N2 C3 C4 C5 -89.0(3) . . . . ?
C2 C3 C4 C5 40.8(3) . . . . ?
C3 C4 C5 N3 81.1(3) . . . . ?
C3 C4 C5 C6 -42.0(3) . . . . ?
N1 C0AA C6 C5 64.3(3) . . . . ?
C2 C0AA C6 C5 -59.0(3) . . . . ?
N3 C5 C6 C0AA -76.3(3) . . . . ?
C4 C5 C6 C0AA 50.0(3) . . . . ?
N3 C7 C8 C9 -173.2(3) . . . . ?
C2AA C7 C8 C9 3.2(4) . . . . ?
C7 C8 C9 C1AA -0.1(4) . . . . ?
C8 C9 C1AA C4AA -1.4(5) . . . . ?
C9 C1AA C4AA C2AA -0.3(5) . . . . ?
C1AA C4AA C2AA N6 -176.4(3) . . . . ?
C1AA C4AA C2AA C7 3.5(4) . . . . ?
N3 C7 C2AA N6 -8.1(3) . . . . ?
C8 C7 C2AA N6 175.0(2) . . . . ?
N3 C7 C2AA C4AA 172.0(2) . . . . ?
C8 C7 C2AA C4AA -4.9(4) . . . . ?
C6AA C3AA C5AA C15 4.4(4) . . . . ?
N1 C3AA C5AA C15 -173.9(2) . . . . ?
C3AA C5AA C15 C16 0.0(4) . . . . ?
C5AA C15 C16 C17 -2.8(4) . . . . ?
C15 C16 C17 C6AA 1.3(4) . . . . ?
C16 C17 C6AA N4 -177.9(3) . . . . ?
C16 C17 C6AA C3AA 2.9(4) . . . . ?
C5AA C3AA C6AA N4 175.0(2) . . . . ?
N1 C3AA C6AA N4 -6.7(4) . . . . ?
C5AA C3AA C6AA C17 -5.7(4) . . . . ?
N1 C3AA C6AA C17 172.6(2) . . . . ?
C24 C19 C20 C21 -0.9(4) . . . . ?
N2 C19 C20 C21 179.4(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
C22 C23 C24 N5 179.6(3) . . . . ?
C22 C23 C24 C19 -2.5(4) . . . . ?
C20 C19 C24 N5 -180.0(2) . . . . ?
N2 C19 C24 N5 -0.3(4) . . . . ?
C20 C19 C24 C23 2.1(4) . . . . ?
N2 C19 C24 C23 -178.3(2) . . . . ?
N7 C25 C26 C27 0.9(5) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C26 C27 C28 C29 -1.6(6) . . . . ?
C27 C28 C29 N7 1.1(5) . . . . ?
C35 C30 C31 C32 2.2(5) . . . . ?
N8 C30 C31 C32 -177.1(3) . . . . ?
C30 C31 C32 C33 -0.1(7) . . . . ?
C31 C32 C33 C34 -2.1(6) . . . . ?
C32 C33 C34 C35 2.1(6) . . . . ?
C31 C30 C35 C34 -2.1(5) . . . . ?
N8 C30 C35 C34 177.1(3) . . . . ?
C33 C34 C35 C30 0.0(6) . . . . ?
C5AA C3AA N1 C0AA -56.8(3) . . . . ?
C6AA C3AA N1 C0AA 124.9(2) . . . . ?
C5AA C3AA N1 Fe1 88.3(3) . . . . ?
C6AA C3AA N1 Fe1 -90.1(2) . . . . ?
C5AA C3AA N1 Fe2 169.0(2) . . . . ?
C6AA C3AA N1 Fe2 -9.3(3) . . . . ?
C6 C0AA N1 C3AA 117.9(2) . . . . ?
C2 C0AA N1 C3AA -119.1(2) . . . . ?
C6 C0AA N1 Fe1 -21.6(3) . . . . ?
C2 C0AA N1 Fe1 101.4(2) . . . . ?
C6 C0AA N1 Fe2 -116.0(2) . . . . ?
C2 C0AA N1 Fe2 7.0(3) . . . . ?
C20 C19 N2 C3 -37.8(3) . . . . ?
C24 C19 N2 C3 142.6(2) . . . . ?
C20 C19 N2 Fe2 90.1(2) . . . . ?
C24 C19 N2 Fe2 -89.6(2) . . . . ?
C20 C19 N2 Zn1 179.24(19) . . . . ?
C24 C19 N2 Zn1 -0.4(2) . . . . ?
C4 C3 N2 C19 -135.5(2) . . . . ?
C2 C3 N2 C19 96.2(2) . . . . ?
C4 C3 N2 Fe2 99.1(2) . . . . ?
C2 C3 N2 Fe2 -29.3(3) . . . . ?
C4 C3 N2 Zn1 -2.4(3) . . . . ?
C2 C3 N2 Zn1 -130.73(19) . . . . ?
C8 C7 N3 C5 -26.6(4) . . . . ?
C2AA C7 N3 C5 156.8(2) . . . . ?
C8 C7 N3 Fe1 173.1(2) . . . . ?
C2AA C7 N3 Fe1 -3.5(3) . . . . ?
C6 C5 N3 C7 -112.6(2) . . . . ?
C4 C5 N3 C7 122.6(2) . . . . ?
C6 C5 N3 Fe1 45.2(3) . . . . ?
C4 C5 N3 Fe1 -79.7(2) . . . . ?
C17 C6AA N4 Si1 16.2(4) . . . . ?
C3AA C6AA N4 Si1 -164.54(19) . . . . ?
C17 C6AA N4 Fe2 -159.8(2) . . . . ?
C3AA C6AA N4 Fe2 19.5(3) . . . . ?
C23 C24 N5 Si2 6.3(4) . . . . ?
C19 C24 N5 Si2 -171.5(2) . . . . ?
C23 C24 N5 Si2A -21.6(4) . . . . ?
C19 C24 N5 Si2A 160.6(2) . . . . ?
C23 C24 N5 Zn1 178.7(2) . . . . ?
C19 C24 N5 Zn1 0.9(3) . . . . ?
C4AA C2AA N6 Si3 24.1(4) . . . . ?
C7 C2AA N6 Si3 -155.81(19) . . . . ?
C4AA C2AA N6 Fe1 -164.4(2) . . . . ?
C7 C2AA N6 Fe1 15.7(3) . . . . ?
C28 C29 N7 C25 0.5(4) . . . . ?
C28 C29 N7 Zn1 -175.6(3) . . . . ?
C26 C25 N7 C29 -1.5(4) . . . . ?
C26 C25 N7 Zn1 174.3(2) . . . . ?
C35 C30 N8 Fe1 100.4(3) . . . . ?
C31 C30 N8 Fe1 -80.4(3) . . . . ?
C35 C30 N8 Fe2 -7.6(4) . . . . ?
C31 C30 N8 Fe2 171.6(2) . . . . ?
C35 C30 N8 Zn1 -117.7(3) . . . . ?
C31 C30 N8 Zn1 61.5(3) . . . . ?
C6AA N4 Si1 C36 -170.4(2) . . . . ?
Fe2 N4 Si1 C36 5.02(18) . . . . ?
C6AA N4 Si1 C37 -52.0(3) . . . . ?
Fe2 N4 Si1 C37 123.43(16) . . . . ?
C6AA N4 Si1 C38 72.1(2) . . . . ?
Fe2 N4 Si1 C38 -112.48(15) . . . . ?
C39 C38 Si1 N4 -64.4(2) . . . . ?
C41 C38 Si1 N4 56.1(2) . . . . ?
C40 C38 Si1 N4 176.04(18) . . . . ?
C39 C38 Si1 C36 -179.0(2) . . . . ?
C41 C38 Si1 C36 -58.5(2) . . . . ?
C40 C38 Si1 C36 61.4(2) . . . . ?
C39 C38 Si1 C37 62.7(2) . . . . ?
C41 C38 Si1 C37 -176.7(2) . . . . ?
C40 C38 Si1 C37 -56.8(2) . . . . ?
C24 N5 Si2 C43 167.0(3) . . . . ?
Zn1 N5 Si2 C43 -4.3(3) . . . . ?
C24 N5 Si2 C44 -75.9(3) . . . . ?
Zn1 N5 Si2 C44 112.8(2) . . . . ?
C24 N5 Si2 C42 47.3(3) . . . . ?
Zn1 N5 Si2 C42 -124.0(2) . . . . ?
C2AA N6 Si3 C49 179.9(2) . . . . ?
Fe1 N6 Si3 C49 9.23(18) . . . . ?
C2AA N6 Si3 C48 -63.0(3) . . . . ?
Fe1 N6 Si3 C48 126.27(17) . . . . ?
C2AA N6 Si3 C50 61.8(3) . . . . ?
Fe1 N6 Si3 C50 -108.87(16) . . . . ?
C24 N5 Si2A C42A -46.9(6) . . . . ?
Zn1 N5 Si2A C42A 110.0(5) . . . . ?
C24 N5 Si2A C43A -163.9(5) . . . . ?
Zn1 N5 Si2A C43A -7.0(5) . . . . ?
C24 N5 Si2A C44A 81.0(5) . . . . ?
Zn1 N5 Si2A C44A -122.1(5) . . . . ?
