#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:10:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571004.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_1571004
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            'C50 H78 Fe2 N7 Si3 Zn'
_chemical_formula_weight         1038.53
_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                98.248(2)
_cell_angle_beta                 101.941(2)
_cell_angle_gamma                101.506(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6298(8)
_cell_length_b                   11.1655(9)
_cell_length_c                   23.6682(18)
_cell_measurement_reflns_used    9310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.0205
_cell_measurement_theta_min      2.4145
_cell_volume                     2642.6(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 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55818
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        14.031
_diffrn_reflns_theta_max         14.031
_diffrn_reflns_theta_min         1.383
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.6331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         8937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0441
_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)+(0.0343P)²+7.0273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7925
_reflns_number_total             8937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03606e2.cif
_cod_data_source_block           fe2znpy_041415_a
_cod_depositor_comments
'Adding full bibliography for 1571003--1571015.cif.'
_cod_database_code               1571004
_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   0.965
_shelx_estimated_absorpt_t_max   0.996
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
Zn1 Zn 0.49998(4) 0.74630(3) 0.77307(2) 0.01977(11) Uani 1 1 d . . . . .
Fe2 Fe 0.23360(4) 0.63633(4) 0.70269(2) 0.01341(11) Uani 1 1 d . . . . .
Fe1 Fe 0.34317(4) 0.50146(4) 0.78386(2) 0.01680(12) Uani 1 1 d . . . . .
Si1 Si 0.64561(9) 0.97129(9) 0.87581(4) 0.0219(2) Uani 1 1 d . . . . .
Si3 Si 0.11658(8) 0.65475(8) 0.82310(4) 0.01773(19) Uani 1 1 d . . . . .
Si2 Si 0.00139(9) 0.73536(8) 0.62774(4) 0.01863(19) Uani 1 1 d . . . . .
N3 N 0.4185(2) 0.7259(2) 0.69126(11) 0.0172(6) Uani 1 1 d . . . . .
N1 N 0.5305(2) 0.5754(2) 0.78045(11) 0.0171(5) Uani 1 1 d . . . . .
N7 N 0.3321(3) 0.3553(3) 0.83165(12) 0.0201(6) Uani 1 1 d . . . . .
N5 N 0.2674(2) 0.4628(2) 0.69192(11) 0.0170(5) Uani 1 1 d . . . . .
N2 N 0.5936(3) 0.8117(3) 0.85168(11) 0.0194(6) Uani 1 1 d . . . . .
N6 N 0.1643(2) 0.5546(2) 0.77207(11) 0.0161(5) Uani 1 1 d . . . . .
N4 N 0.1643(3) 0.7623(3) 0.66640(12) 0.0196(6) Uani 1 1 d . . . . .
C36 C 0.0891(3) 0.4350(3) 0.73776(14) 0.0176(6) Uani 1 1 d . . . . .
C7 C 0.6143(3) 0.5955(3) 0.83863(14) 0.0183(7) Uani 1 1 d . . . . .
C12 C 0.6397(3) 0.7161(3) 0.87501(14) 0.0188(7) Uani 1 1 d . . . . .
C11 C 0.7098(3) 0.7294(4) 0.93388(15) 0.0277(8) Uani 1 1 d . . . . .
H11 H 0.7238 0.8065 0.9599 0.033 Uiso 1 1 calc R U . . .
C47 C 0.3968(3) 0.3700(3) 0.88847(15) 0.0215(7) Uani 1 1 d . . . . .
H47 H 0.4569 0.4475 0.9069 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3982(3) 0.8387(3) 0.67229(13) 0.0187(7) Uani 1 1 d . . . . .
C4 C 0.3521(3) 0.4253(3) 0.65360(14) 0.0199(7) Uani 1 1 d . . . . .
H4 H 0.3016 0.3466 0.6255 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3873(3) 0.5262(3) 0.61814(14) 0.0231(7) Uani 1 1 d . . . . .
H3A H 0.3047 0.5466 0.5985 0.028 Uiso 1 1 calc R U . . .
H3B H 0.4269 0.4919 0.5869 0.028 Uiso 1 1 calc R U . . .
C43 C 0.2493(3) 0.2433(3) 0.80591(15) 0.0212(7) Uani 1 1 d . . . . .
H43 H 0.2043 0.2306 0.7656 0.025 Uiso 1 1 calc R U . . .
C10 C 0.7585(4) 0.6352(4) 0.95508(16) 0.0322(9) Uani 1 1 d . . . . .
H10 H 0.8058 0.6483 0.9950 0.039 Uiso 1 1 calc R U . . .
C46 C 0.3796(3) 0.2773(4) 0.92098(15) 0.0261(8) Uani 1 1 d . . . . .
H46 H 0.4265 0.2911 0.9610 0.031 Uiso 1 1 calc R U . . .
C1 C 0.6066(3) 0.6144(3) 0.69050(14) 0.0203(7) Uani 1 1 d . . . . .
H1A H 0.6554 0.5812 0.6629 0.024 Uiso 1 1 calc R U . . .
H1B H 0.6657 0.6918 0.7158 0.024 Uiso 1 1 calc R U . . .
C23 C 0.2532(4) 0.9768(3) 0.65399(15) 0.0260(8) Uani 1 1 d . . . . .
H23 H 0.1690 0.9956 0.6512 0.031 Uiso 1 1 calc R U . . .
C27 C -0.0197(4) 0.7440(4) 0.54668(15) 0.0301(8) Uani 1 1 d . . . . .
C9 C 0.7392(3) 0.5210(4) 0.91851(17) 0.0306(9) Uani 1 1 d . . . . .
H9 H 0.7750 0.4566 0.9328 0.037 Uiso 1 1 calc R U . . .
C35 C -0.0295(3) 0.3667(3) 0.74543(15) 0.0236(7) Uani 1 1 d . . . . .
H35 H -0.0667 0.3977 0.7761 0.028 Uiso 1 1 calc R U . . .
C6 C 0.5760(3) 0.5187(3) 0.72960(14) 0.0195(7) Uani 1 1 d . . . . .
H6 H 0.6602 0.4951 0.7458 0.023 Uiso 1 1 calc R U . . .
C2 C 0.4839(3) 0.6474(3) 0.65449(14) 0.0200(7) Uani 1 1 d . . . . .
H2 H 0.5146 0.6974 0.6260 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4778(3) 0.4007(3) 0.69065(15) 0.0213(7) Uani 1 1 d . . . . .
H5A H 0.5235 0.3596 0.6639 0.026 Uiso 1 1 calc R U . . .
H5B H 0.4517 0.3422 0.7162 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2682(3) 0.8596(3) 0.66400(14) 0.0190(7) Uani 1 1 d . . . . .
C39 C 0.1565(3) 0.6226(3) 0.90060(15) 0.0224(7) Uani 1 1 d . . . . .
C31 C 0.1462(3) 0.3846(3) 0.69263(14) 0.0175(6) Uani 1 1 d . . . . .
C26 C -0.0767(3) 0.5707(3) 0.63107(15) 0.0223(7) Uani 1 1 d . . . . .
H26A H -0.0336 0.5135 0.6112 0.033 Uiso 1 1 calc R U . . .
H26B H -0.1711 0.5510 0.6115 0.033 Uiso 1 1 calc R U . . .
H26C H -0.0662 0.5619 0.6723 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8316(4) 0.9863(4) 0.80575(17) 0.0323(9) Uani 1 1 d . . . . .
H17A H 0.8177 0.8955 0.7993 0.049 Uiso 1 1 calc R U . . .
H17B H 0.9197 1.0234 0.8011 0.049 Uiso 1 1 calc R U . . .
H17C H 0.7642 1.0089 0.7770 0.049 Uiso 1 1 calc R U . . .
C32 C 0.0803(3) 0.2708(3) 0.65602(15) 0.0231(7) Uani 1 1 d . . . . .
H32 H 0.1168 0.2372 0.6257 0.028 Uiso 1 1 calc R U . . .
C45 C 0.2935(4) 0.1648(4) 0.89444(17) 0.0294(8) Uani 1 1 d . . . . .
H45 H 0.2793 0.0999 0.9160 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4832(4) 1.0435(3) 0.65306(16) 0.0299(8) Uani 1 1 d . . . . .
H21 H 0.5542 1.1040 0.6478 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3579(4) 1.0666(3) 0.64800(16) 0.0311(8) Uani 1 1 d . . . . .
H22 H 0.3439 1.1447 0.6404 0.037 Uiso 1 1 calc R U . . .
C33 C -0.0399(4) 0.2058(3) 0.66382(17) 0.0303(8) Uani 1 1 d . . . . .
H33 H -0.0851 0.1286 0.6384 0.036 Uiso 1 1 calc R U . . .
C34 C -0.0931(4) 0.2526(3) 0.70791(17) 0.0311(9) Uani 1 1 d . . . . .
H34 H -0.1742 0.2068 0.7129 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6664(3) 0.5020(3) 0.86043(16) 0.0242(7) Uani 1 1 d . . . . .
H8 H 0.6522 0.4237 0.8353 0.029 Uiso 1 1 calc R U . . .
C41 C 0.0994(4) 0.7059(4) 0.94073(16) 0.0307(8) Uani 1 1 d . . . . .
H41A H 0.1354 0.7934 0.9400 0.046 Uiso 1 1 calc R U . . .
H41B H 0.1235 0.6917 0.9811 0.046 Uiso 1 1 calc R U . . .
H41C H 0.0028 0.6859 0.9268 0.046 Uiso 1 1 calc R U . . .
C29 C -0.0115(5) 0.8753(4) 0.53372(19) 0.0520(13) Uani 1 1 d . . . . .
H29A H -0.0769 0.9113 0.5495 0.078 Uiso 1 1 calc R U . . .
H29B H -0.0298 0.8712 0.4911 0.078 Uiso 1 1 calc R U . . .
H29C H 0.0774 0.9274 0.5523 0.078 Uiso 1 1 calc R U . . .
C42 C 0.0945(4) 0.4856(3) 0.90065(16) 0.0290(8) Uani 1 1 d . . . . .
H42A H -0.0015 0.4680 0.8848 0.043 Uiso 1 1 calc R U . . .
H42B H 0.1133 0.4707 0.9410 0.043 Uiso 1 1 calc R U . . .
H42C H 0.1322 0.4310 0.8761 0.043 Uiso 1 1 calc R U . . .
C38 C 0.2151(4) 0.8151(3) 0.82627(17) 0.0282(8) Uani 1 1 d . . . . .
H38A H 0.3097 0.8175 0.8381 0.042 Uiso 1 1 calc R U . . .
H38B H 0.1927 0.8745 0.8550 0.042 Uiso 1 1 calc R U . . .
H38C H 0.1946 0.8373 0.7874 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8209(3) 1.0358(3) 0.86892(15) 0.0249(7) Uani 1 1 d . . . . .
C40 C 0.3072(3) 0.6520(4) 0.92536(16) 0.0295(8) Uani 1 1 d . . . . .
H40A H 0.3476 0.6111 0.8968 0.044 Uiso 1 1 calc R U . . .
H40B H 0.3268 0.6214 0.9622 0.044 Uiso 1 1 calc R U . . .
H40C H 0.3432 0.7422 0.9328 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5021(3) 0.9303(3) 0.66594(15) 0.0255(8) Uani 1 1 d . . . . .
H20 H 0.5879 0.9146 0.6706 0.031 Uiso 1 1 calc R U . . .
C44 C 0.2276(3) 0.1472(3) 0.83573(17) 0.0279(8) Uani 1 1 d . . . . .
H44 H 0.1684 0.0698 0.8164 0.034 Uiso 1 1 calc R U . . .
C30 C -0.1576(4) 0.6644(4) 0.51239(18) 0.0426(10) Uani 1 1 d . . . . .
H30A H -0.1626 0.5769 0.5151 0.064 Uiso 1 1 calc R U . . .
H30B H -0.1722 0.6726 0.4710 0.064 Uiso 1 1 calc R U . . .
H30C H -0.2256 0.6932 0.5293 0.064 Uiso 1 1 calc R U . . .
C28 C 0.0862(5) 0.6904(5) 0.52357(17) 0.0453(11) Uani 1 1 d . . . . .
H28A H 0.1741 0.7424 0.5441 0.068 Uiso 1 1 calc R U . . .
H28B H 0.0721 0.6893 0.4812 0.068 Uiso 1 1 calc R U . . .
H28C H 0.0800 0.6054 0.5307 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6303(4) 1.0241(4) 0.95241(18) 0.0413(10) Uani 1 1 d . . . . .
H13A H 0.5467 0.9770 0.9577 0.062 Uiso 1 1 calc R U . . .
H13B H 0.6318 1.1131 0.9587 0.062 Uiso 1 1 calc R U . . .
H13C H 0.7044 1.0097 0.9808 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5319(3) 1.0412(3) 0.82529(18) 0.0304(8) Uani 1 1 d . . . . .
H14A H 0.5418 1.0205 0.7850 0.046 Uiso 1 1 calc R U . . .
H14B H 0.5547 1.1319 0.8382 0.046 Uiso 1 1 calc R U . . .
H14C H 0.4401 1.0076 0.8264 0.046 Uiso 1 1 calc R U . . .
C25 C -0.0941(4) 0.8398(4) 0.66131(18) 0.0335(9) Uani 1 1 d . . . . .
H25A H -0.0956 0.8259 0.7011 0.050 Uiso 1 1 calc R U . . .
H25B H -0.1849 0.8208 0.6371 0.050 Uiso 1 1 calc R U . . .
H25C H -0.0513 0.9271 0.6631 0.050 Uiso 1 1 calc R U . . .
C18 C 0.9247(4) 0.9972(5) 0.91322(19) 0.0454(11) Uani 1 1 d . . . . .
H18A H 0.9213 1.0308 0.9533 0.068 Uiso 1 1 calc R U . . .
H18B H 1.0129 1.0299 0.9075 0.068 Uiso 1 1 calc R U . . .
H18C H 0.9065 0.9061 0.9072 0.068 Uiso 1 1 calc R U . . .
C37 C -0.0637(3) 0.6534(4) 0.80106(16) 0.0278(8) Uani 1 1 d . . . . .
H37A H -0.0913 0.6450 0.7582 0.042 Uiso 1 1 calc R U . . .
H37B H -0.0784 0.7315 0.8202 0.042 Uiso 1 1 calc R U . . .
H37C H -0.1155 0.5831 0.8132 0.042 Uiso 1 1 calc R U . . .
C16 C 0.8518(4) 1.1784(4) 0.8784(2) 0.0442(11) Uani 1 1 d . . . . .
H16A H 0.7906 1.2039 0.8480 0.066 Uiso 1 1 calc R U . . .
H16B H 0.9429 1.2102 0.8758 0.066 Uiso 1 1 calc R U . . .
H16C H 0.8418 1.2122 0.9173 0.066 Uiso 1 1 calc R U . . .
C50 C 0.4548(5) 0.9356(5) 0.4945(2) 0.0552(13) Uani 1 1 d . . . . .
H50A H 0.3939 0.9193 0.4550 0.066 Uiso 1 1 calc R U . . .
H50B H 0.4004 0.9339 0.5238 0.066 Uiso 1 1 calc R U . . .
C49 C 0.5291(6) 0.8312(6) 0.4982(3) 0.0644(15) Uani 1 1 d . . . . .
H49A H 0.5857 0.8347 0.4699 0.077 Uiso 1 1 calc R U . . .
H49B H 0.5878 0.8461 0.5382 0.077 Uiso 1 1 calc R U . . .
C48 C 0.4389(7) 0.7026(6) 0.4855(3) 0.0746(17) Uani 1 1 d . . . . .
H48A H 0.3834 0.6854 0.4453 0.112 Uiso 1 1 calc R U . . .
H48B H 0.3825 0.6981 0.5134 0.112 Uiso 1 1 calc R U . . .
H48C H 0.4923 0.6408 0.4895 0.112 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 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
N2 Zn1 N3 164.47(12) . . ?
N2 Zn1 N1 91.25(11) . . ?
N3 Zn1 N1 102.89(11) . . ?
N2 Zn1 Fe2 140.85(8) . . ?
N3 Zn1 Fe2 46.76(8) . . ?
N1 Zn1 Fe2 90.73(7) . . ?
N2 Zn1 Fe1 101.33(8) . . ?
N3 Zn1 Fe1 93.52(8) . . ?
N1 Zn1 Fe1 42.50(7) . . ?
Fe2 Zn1 Fe1 57.239(14) . . ?
N4 Fe2 N5 147.49(11) . . ?
N4 Fe2 N3 86.18(11) . . ?
N5 Fe2 N3 95.23(10) . . ?
N4 Fe2 N6 124.73(11) . . ?
N5 Fe2 N6 75.20(10) . . ?
N3 Fe2 N6 135.62(10) . . ?
N4 Fe2 Fe1 164.18(8) . . ?
N5 Fe2 Fe1 48.28(7) . . ?
N3 Fe2 Fe1 94.15(7) . . ?
N6 Fe2 Fe1 47.14(7) . . ?
N4 Fe2 Zn1 109.07(8) . . ?
N5 Fe2 Zn1 92.41(7) . . ?
N3 Fe2 Zn1 41.30(7) . . ?
N6 Fe2 Zn1 95.06(7) . . ?
Fe1 Fe2 Zn1 62.907(15) . . ?
N1 Fe1 N6 137.02(11) . . ?
N1 Fe1 N5 94.64(10) . . ?
N6 Fe1 N5 75.73(10) . . ?
N1 Fe1 N7 112.38(10) . . ?
N6 Fe1 N7 108.43(10) . . ?
N5 Fe1 N7 120.18(11) . . ?
N1 Fe1 Fe2 93.13(8) . . ?
N6 Fe1 Fe2 50.09(7) . . ?
N5 Fe1 Fe2 46.02(7) . . ?
N7 Fe1 Fe2 153.17(7) . . ?
N1 Fe1 Zn1 42.61(8) . . ?
N6 Fe1 Zn1 94.72(7) . . ?
N5 Fe1 Zn1 88.53(7) . . ?
N7 Fe1 Zn1 146.34(8) . . ?
Fe2 Fe1 Zn1 59.854(15) . . ?
N2 Si1 C13 113.41(17) . . ?
N2 Si1 C14 106.14(15) . . ?
C13 Si1 C14 107.0(2) . . ?
N2 Si1 C15 112.44(15) . . ?
C13 Si1 C15 110.42(17) . . ?
C14 Si1 C15 106.98(16) . . ?
N6 Si3 C38 106.59(15) . . ?
N6 Si3 C37 112.62(15) . . ?
C38 Si3 C37 108.45(18) . . ?
N6 Si3 C39 113.45(14) . . ?
C38 Si3 C39 106.54(16) . . ?
C37 Si3 C39 108.87(15) . . ?
N4 Si2 C26 105.47(14) . . ?
N4 Si2 C25 113.54(16) . . ?
C26 Si2 C25 107.52(17) . . ?
N4 Si2 C27 113.94(15) . . ?
C26 Si2 C27 106.92(16) . . ?
C25 Si2 C27 108.98(18) . . ?
C19 N3 C2 115.9(2) . . ?
C19 N3 Zn1 114.7(2) . . ?
C2 N3 Zn1 110.54(19) . . ?
C19 N3 Fe2 105.14(19) . . ?
C2 N3 Fe2 116.33(19) . . ?
Zn1 N3 Fe2 91.94(10) . . ?
C7 N1 C6 118.7(2) . . ?
C7 N1 Fe1 108.05(18) . . ?
C6 N1 Fe1 116.59(19) . . ?
C7 N1 Zn1 103.36(19) . . ?
C6 N1 Zn1 111.9(2) . . ?
Fe1 N1 Zn1 94.89(11) . . ?
C47 N7 C43 117.5(3) . . ?
C47 N7 Fe1 123.2(2) . . ?
C43 N7 Fe1 119.1(2) . . ?
C31 N5 C4 122.5(3) . . ?
C31 N5 Fe2 104.0(2) . . ?
C4 N5 Fe2 122.0(2) . . ?
C31 N5 Fe1 95.37(18) . . ?
C4 N5 Fe1 118.93(19) . . ?
Fe2 N5 Fe1 85.70(10) . . ?
C12 N2 Si1 129.8(2) . . ?
C12 N2 Zn1 107.8(2) . . ?
Si1 N2 Zn1 119.71(15) . . ?
C36 N6 Si3 128.0(2) . . ?
C36 N6 Fe1 93.67(18) . . ?
Si3 N6 Fe1 126.49(14) . . ?
C36 N6 Fe2 98.96(18) . . ?
Si3 N6 Fe2 115.85(13) . . ?
Fe1 N6 Fe2 82.77(9) . . ?
C24 N4 Si2 125.8(2) . . ?
C24 N4 Fe2 110.3(2) . . ?
Si2 N4 Fe2 122.15(15) . . ?
C35 C36 C31 119.3(3) . . ?
C35 C36 N6 126.0(3) . . ?
C31 C36 N6 114.6(3) . . ?
C8 C7 C12 120.2(3) . . ?
C8 C7 N1 122.3(3) . . ?
C12 C7 N1 117.4(3) . . ?
N2 C12 C11 123.8(3) . . ?
N2 C12 C7 119.9(3) . . ?
C11 C12 C7 116.3(3) . . ?
C10 C11 C12 122.6(4) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
N7 C47 C46 122.8(3) . . ?
N7 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C20 C19 C24 119.9(3) . . ?
C20 C19 N3 122.3(3) . . ?
C24 C19 N3 117.6(3) . . ?
N5 C4 C3 110.1(3) . . ?
N5 C4 C5 110.3(3) . . ?
C3 C4 C5 110.8(3) . . ?
N5 C4 H4 108.5 . . ?
C3 C4 H4 108.5 . . ?
C5 C4 H4 108.5 . . ?
C4 C3 C2 114.8(3) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
N7 C43 C44 122.6(3) . . ?
N7 C43 H43 118.7 . . ?
C44 C43 H43 118.7 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C45 C46 C47 118.9(3) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C6 C1 C2 114.8(3) . . ?
C6 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
C6 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C22 C23 C24 121.7(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C29 C27 C28 108.9(4) . . ?
C29 C27 C30 106.8(3) . . ?
C28 C27 C30 108.9(3) . . ?
C29 C27 Si2 114.4(3) . . ?
C28 C27 Si2 109.1(3) . . ?
C30 C27 Si2 108.6(3) . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
N1 C6 C1 110.6(3) . . ?
N1 C6 C5 114.5(3) . . ?
C1 C6 C5 108.6(3) . . ?
N1 C6 H6 107.6 . . ?
C1 C6 H6 107.6 . . ?
C5 C6 H6 107.6 . . ?
N3 C2 C3 112.5(3) . . ?
N3 C2 C1 113.8(3) . . ?
C3 C2 C1 108.7(3) . . ?
N3 C2 H2 107.2 . . ?
C3 C2 H2 107.2 . . ?
C1 C2 H2 107.2 . . ?
C4 C5 C6 114.2(3) . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C23 C24 N4 124.3(3) . . ?
C23 C24 C19 117.3(3) . . ?
N4 C24 C19 118.4(3) . . ?
C41 C39 C40 108.1(3) . . ?
C41 C39 C42 108.4(3) . . ?
C40 C39 C42 110.2(3) . . ?
C41 C39 Si3 109.7(2) . . ?
C40 C39 Si3 110.2(2) . . ?
C42 C39 Si3 110.1(2) . . ?
C32 C31 N5 128.3(3) . . ?
C32 C31 C36 119.4(3) . . ?
N5 C31 C36 112.3(3) . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C46 C45 C44 119.1(3) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C18 C15 C16 108.9(3) . . ?
C18 C15 C17 108.8(3) . . ?
C16 C15 C17 107.6(3) . . ?
C18 C15 Si1 111.9(2) . . ?
C16 C15 Si1 110.5(3) . . ?
C17 C15 Si1 109.1(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C43 C44 C45 119.0(3) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C50 C50 C49 113.6(5) 2_676 . ?
C50 C50 H50A 108.9 2_676 . ?
C49 C50 H50A 108.8 . . ?
C50 C50 H50B 108.8 2_676 . ?
C49 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C48 C49 C50 113.6(5) . . ?
C48 C49 H49A 108.8 . . ?
C50 C49 H49A 108.8 . . ?
C48 C49 H49B 108.8 . . ?
C50 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
Zn1 N2 1.881(3) . ?
Zn1 N3 1.911(3) . ?
Zn1 N1 2.024(3) . ?
Zn1 Fe2 2.8938(6) . ?
Zn1 Fe1 2.9792(6) . ?
Fe2 N4 1.938(3) . ?
Fe2 N5 2.031(3) . ?
Fe2 N3 2.109(3) . ?
Fe2 N6 2.176(3) . ?
Fe2 Fe1 2.8141(6) . ?
Fe1 N1 2.020(3) . ?
Fe1 N6 2.079(3) . ?
Fe1 N5 2.106(3) . ?
Fe1 N7 2.113(3) . ?
Si1 N2 1.730(3) . ?
Si1 C13 1.875(4) . ?
Si1 C14 1.883(4) . ?
Si1 C15 1.908(3) . ?
Si3 N6 1.749(3) . ?
Si3 C38 1.867(4) . ?
Si3 C37 1.875(3) . ?
Si3 C39 1.898(3) . ?
Si2 N4 1.727(3) . ?
Si2 C26 1.880(3) . ?
Si2 C25 1.887(4) . ?
Si2 C27 1.904(4) . ?
N3 C19 1.436(4) . ?
N3 C2 1.511(4) . ?
N1 C7 1.437(4) . ?
N1 C6 1.492(4) . ?
N7 C47 1.348(4) . ?
N7 C43 1.353(4) . ?
N5 C31 1.409(4) . ?
N5 C4 1.479(4) . ?
N2 C12 1.396(4) . ?
N6 C36 1.441(4) . ?
N4 C24 1.403(4) . ?
C36 C35 1.399(4) . ?
C36 C31 1.434(5) . ?
C7 C8 1.389(5) . ?
C7 C12 1.433(5) . ?
C12 C11 1.409(5) . ?
C11 C10 1.374(5) . ?
C11 H11 0.9500 . ?
C47 C46 1.381(5) . ?
C47 H47 0.9500 . ?
C19 C20 1.397(4) . ?
C19 C24 1.426(5) . ?
C4 C3 1.532(5) . ?
C4 C5 1.537(5) . ?
C4 H4 1.0000 . ?
C3 C2 1.540(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C43 C44 1.375(5) . ?
C43 H43 0.9500 . ?
C10 C9 1.386(6) . ?
C10 H10 0.9500 . ?
C46 C45 1.374(5) . ?
C46 H46 0.9500 . ?
C1 C6 1.540(5) . ?
C1 C2 1.545(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C23 C22 1.387(5) . ?
C23 C24 1.397(5) . ?
C23 H23 0.9500 . ?
C27 C29 1.530(6) . ?
C27 C28 1.534(6) . ?
C27 C30 1.542(5) . ?
C9 C8 1.394(5) . ?
C9 H9 0.9500 . ?
C35 C34 1.397(5) . ?
C35 H35 0.9500 . ?
C6 C5 1.543(4) . ?
C6 H6 1.0000 . ?
C2 H2 1.0000 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C39 C41 1.532(5) . ?
C39 C40 1.537(5) . ?
C39 C42 1.540(5) . ?
C31 C32 1.391(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C17 C15 1.553(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C32 C33 1.399(5) . ?
C32 H32 0.9500 . ?
C45 C44 1.387(5) . ?
C45 H45 0.9500 . ?
C21 C20 1.384(5) . ?
C21 C22 1.391(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C33 C34 1.374(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C8 H8 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C15 C18 1.531(5) . ?
C15 C16 1.534(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C20 H20 0.9500 . ?
C44 H44 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C50 C50 1.516(11) 2_676 ?
C50 C49 1.536(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C49 C48 1.510(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C13 Si1 N2 C12 -59.6(3) . . . . ?
C14 Si1 N2 C12 -176.8(3) . . . . ?
C15 Si1 N2 C12 66.5(3) . . . . ?
C13 Si1 N2 Zn1 141.4(2) . . . . ?
C14 Si1 N2 Zn1 24.2(2) . . . . ?
C15 Si1 N2 Zn1 -92.47(19) . . . . ?
N3 Zn1 N2 C12 -154.0(4) . . . . ?
N1 Zn1 N2 C12 1.8(2) . . . . ?
Fe2 Zn1 N2 C12 94.5(2) . . . . ?
Fe1 Zn1 N2 C12 43.4(2) . . . . ?
N3 Zn1 N2 Si1 9.2(5) . . . . ?
N1 Zn1 N2 Si1 164.95(17) . . . . ?
Fe2 Zn1 N2 Si1 -102.35(16) . . . . ?
Fe1 Zn1 N2 Si1 -153.44(14) . . . . ?
C38 Si3 N6 C36 -154.8(3) . . . . ?
C37 Si3 N6 C36 -36.0(3) . . . . ?
C39 Si3 N6 C36 88.2(3) . . . . ?
C38 Si3 N6 Fe1 72.5(2) . . . . ?
C37 Si3 N6 Fe1 -168.69(17) . . . . ?
C39 Si3 N6 Fe1 -44.4(2) . . . . ?
C38 Si3 N6 Fe2 -28.13(19) . . . . ?
C37 Si3 N6 Fe2 90.68(18) . . . . ?
C39 Si3 N6 Fe2 -145.07(14) . . . . ?
C26 Si2 N4 C24 163.5(3) . . . . ?
C25 Si2 N4 C24 -79.1(3) . . . . ?
C27 Si2 N4 C24 46.5(3) . . . . ?
C26 Si2 N4 Fe2 0.0(2) . . . . ?
C25 Si2 N4 Fe2 117.4(2) . . . . ?
C27 Si2 N4 Fe2 -116.98(19) . . . . ?
Si3 N6 C36 C35 -10.8(5) . . . . ?
Fe1 N6 C36 C35 132.9(3) . . . . ?
Fe2 N6 C36 C35 -143.8(3) . . . . ?
Si3 N6 C36 C31 170.1(2) . . . . ?
Fe1 N6 C36 C31 -46.3(3) . . . . ?
Fe2 N6 C36 C31 37.0(3) . . . . ?
C6 N1 C7 C8 -51.2(4) . . . . ?
Fe1 N1 C7 C8 84.5(3) . . . . ?
Zn1 N1 C7 C8 -175.8(2) . . . . ?
C6 N1 C7 C12 130.8(3) . . . . ?
Fe1 N1 C7 C12 -93.5(3) . . . . ?
Zn1 N1 C7 C12 6.2(3) . . . . ?
Si1 N2 C12 C11 21.8(5) . . . . ?
Zn1 N2 C12 C11 -177.3(3) . . . . ?
Si1 N2 C12 C7 -159.4(2) . . . . ?
Zn1 N2 C12 C7 1.6(3) . . . . ?
C8 C7 C12 N2 176.2(3) . . . . ?
N1 C7 C12 N2 -5.8(4) . . . . ?
C8 C7 C12 C11 -4.8(4) . . . . ?
N1 C7 C12 C11 173.2(3) . . . . ?
N2 C12 C11 C10 -177.4(3) . . . . ?
C7 C12 C11 C10 3.7(5) . . . . ?
C43 N7 C47 C46 -1.4(5) . . . . ?
Fe1 N7 C47 C46 173.8(2) . . . . ?
C2 N3 C19 C20 -56.9(4) . . . . ?
Zn1 N3 C19 C20 73.8(4) . . . . ?
Fe2 N3 C19 C20 173.1(3) . . . . ?
C2 N3 C19 C24 127.6(3) . . . . ?
Zn1 N3 C19 C24 -101.7(3) . . . . ?
Fe2 N3 C19 C24 -2.3(3) . . . . ?
C31 N5 C4 C3 128.3(3) . . . . ?
Fe2 N5 C4 C3 -9.0(3) . . . . ?
Fe1 N5 C4 C3 -113.2(2) . . . . ?
C31 N5 C4 C5 -109.1(3) . . . . ?
Fe2 N5 C4 C5 113.6(3) . . . . ?
Fe1 N5 C4 C5 9.4(3) . . . . ?
N5 C4 C3 C2 70.5(3) . . . . ?
C5 C4 C3 C2 -51.8(4) . . . . ?
C47 N7 C43 C44 1.4(5) . . . . ?
Fe1 N7 C43 C44 -174.0(3) . . . . ?
C12 C11 C10 C9 -0.5(5) . . . . ?
N7 C47 C46 C45 0.4(5) . . . . ?
C11 C10 C9 C8 -1.8(5) . . . . ?
C31 C36 C35 C34 -2.2(5) . . . . ?
N6 C36 C35 C34 178.7(3) . . . . ?
C7 N1 C6 C1 -111.9(3) . . . . ?
Fe1 N1 C6 C1 116.1(2) . . . . ?
Zn1 N1 C6 C1 8.4(3) . . . . ?
C7 N1 C6 C5 125.0(3) . . . . ?
Fe1 N1 C6 C5 -7.0(3) . . . . ?
Zn1 N1 C6 C5 -114.7(3) . . . . ?
C2 C1 C6 N1 -71.2(3) . . . . ?
C2 C1 C6 C5 55.3(4) . . . . ?
C19 N3 C2 C3 -108.8(3) . . . . ?
Zn1 N3 C2 C3 118.6(2) . . . . ?
Fe2 N3 C2 C3 15.5(3) . . . . ?
C19 N3 C2 C1 127.0(3) . . . . ?
Zn1 N3 C2 C1 -5.6(3) . . . . ?
Fe2 N3 C2 C1 -108.7(2) . . . . ?
C4 C3 C2 N3 -74.8(4) . . . . ?
C4 C3 C2 C1 52.1(4) . . . . ?
C6 C1 C2 N3 71.7(3) . . . . ?
C6 C1 C2 C3 -54.5(3) . . . . ?
N5 C4 C5 C6 -69.9(3) . . . . ?
C3 C4 C5 C6 52.3(4) . . . . ?
N1 C6 C5 C4 70.8(4) . . . . ?
C1 C6 C5 C4 -53.4(3) . . . . ?
C22 C23 C24 N4 -175.4(3) . . . . ?
C22 C23 C24 C19 4.6(5) . . . . ?
Si2 N4 C24 C23 31.1(5) . . . . ?
Fe2 N4 C24 C23 -163.7(3) . . . . ?
Si2 N4 C24 C19 -148.9(3) . . . . ?
Fe2 N4 C24 C19 16.2(3) . . . . ?
C20 C19 C24 C23 -4.7(5) . . . . ?
N3 C19 C24 C23 170.9(3) . . . . ?
C20 C19 C24 N4 175.4(3) . . . . ?
N3 C19 C24 N4 -9.1(4) . . . . ?
N6 Si3 C39 C41 -174.5(2) . . . . ?
C38 Si3 C39 C41 68.5(3) . . . . ?
C37 Si3 C39 C41 -48.3(3) . . . . ?
N6 Si3 C39 C40 66.6(3) . . . . ?
C38 Si3 C39 C40 -50.4(3) . . . . ?
C37 Si3 C39 C40 -167.2(2) . . . . ?
N6 Si3 C39 C42 -55.3(3) . . . . ?
C38 Si3 C39 C42 -172.2(2) . . . . ?
C37 Si3 C39 C42 71.0(3) . . . . ?
C4 N5 C31 C32 -6.8(5) . . . . ?
Fe2 N5 C31 C32 136.8(3) . . . . ?
Fe1 N5 C31 C32 -136.3(3) . . . . ?
C4 N5 C31 C36 173.5(3) . . . . ?
Fe2 N5 C31 C36 -42.9(3) . . . . ?
Fe1 N5 C31 C36 44.0(3) . . . . ?
C35 C36 C31 C32 2.2(5) . . . . ?
N6 C36 C31 C32 -178.6(3) . . . . ?
C35 C36 C31 N5 -178.1(3) . . . . ?
N6 C36 C31 N5 1.2(4) . . . . ?
N5 C31 C32 C33 179.6(3) . . . . ?
C36 C31 C32 C33 -0.8(5) . . . . ?
C47 C46 C45 C44 0.7(5) . . . . ?
C24 C23 C22 C21 -1.4(6) . . . . ?
C20 C21 C22 C23 -1.9(6) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C32 C33 C34 C35 0.8(6) . . . . ?
C36 C35 C34 C33 0.7(6) . . . . ?
C12 C7 C8 C9 2.9(5) . . . . ?
N1 C7 C8 C9 -175.1(3) . . . . ?
C10 C9 C8 C7 0.6(5) . . . . ?
C22 C21 C20 C19 1.8(5) . . . . ?
C24 C19 C20 C21 1.6(5) . . . . ?
N3 C19 C20 C21 -173.8(3) . . . . ?
N7 C43 C44 C45 -0.4(5) . . . . ?
C46 C45 C44 C43 -0.7(5) . . . . ?
C50 C50 C49 C48 -178.1(5) 2_676 . . . ?
