#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:17:27 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289367 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/24/7132481.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_7132481
loop_
_publ_author_name
'Rickmeyer, Kerstin'
'Huber, Matthias'
'Hess, Corinna R.'
_publ_section_title
;
 Influence of a neighbouring Cu centre on electro- and photocatalytic
 CO₂ reduction by Fe-Mabiq.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              819
_journal_page_last               822
_journal_paper_doi               10.1039/d3cc04777f
_journal_volume                  60
_journal_year                    2024
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C37 H39 Fe N10, C F3 O3 S'
_chemical_formula_sum            'C38 H39 F3 Fe N10 O3 S'
_chemical_formula_weight         828.70
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-07-26 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.269(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8059(19)
_cell_length_b                   16.387(2)
_cell_length_c                   20.403(3)
_cell_measurement_reflns_used    9655
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.3139
_cell_measurement_theta_min      2.4160
_cell_volume                     4130.4(10)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' Bruker Photon-100 CMOS '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            207033
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.822
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.102
_platon_squeeze_details
;
The unit cell contains 1.75 disordered molecules of acetonitrile which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         7259
_refine_ls_number_restraints     631
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0482
_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)+(0.0823P)²+5.7089P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                6613
_reflns_number_total             7259
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d3cc04777f2.cif
_cod_data_source_block           hubma15_femotf_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7132480--7132481.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132481
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe Uani 0.51470(3) 0.43597(2) 0.68290(2) 1.000 0.0131(1) d . . .
S1_1 S Uani 0.1622(3) 0.1630(2) 0.53063(17) 0.516(3) 0.0492(8) d DUP B 3
S1_3 S Uani 0.1504(4) 0.1661(4) 0.5535(3) 0.276(3) 0.0488(12) d DUP . 5
S1_4 S Uani 0.1940(8) 0.1433(7) 0.5294(6) 0.208(3) 0.093(3) d DUP . 6
N1 N Uani 0.41476(16) 0.49729(12) 0.61238(10) 1.000 0.0143(6) d . . .
F1_1 F Uani 0.1459(5) 0.0917(3) 0.6421(2) 0.516(3) 0.0726(16) d DUP B 3
N2 N Uani 0.62406(16) 0.49106(12) 0.64919(10) 1.000 0.0151(6) d . . .
F2_1 F Uani 0.2612(4) 0.0414(3) 0.6027(3) 0.516(3) 0.0883(17) d DUP B 3
N3 N Uani 0.62348(17) 0.37832(13) 0.74962(10) 1.000 0.0178(6) d . . .
F3_1 F Uani 0.0931(4) 0.0184(3) 0.5561(2) 0.516(3) 0.0538(12) d DUP B 3
N4 N Uani 0.39847(16) 0.38884(12) 0.71308(10) 1.000 0.0158(6) d . . .
N5 N Uani 0.41574(16) 0.59006(12) 0.52182(10) 1.000 0.0161(6) d . . .
N6 N Uani 0.63842(16) 0.59072(13) 0.56582(10) 1.000 0.0175(6) d . . .
N7 N Uani 0.24851(16) 0.45719(13) 0.63596(10) 1.000 0.0176(6) d . . .
N8 N Uani 0.78300(18) 0.43526(13) 0.72477(12) 1.000 0.0224(7) d . . .
N9 N Uani 0.51971(16) 0.52451(13) 0.74693(10) 1.000 0.0174(6) d . . .
N10 N Uani 0.50400(16) 0.34783(12) 0.61759(10) 1.000 0.0161(6) d . . .
C1 C Uani 0.46307(19) 0.54454(14) 0.57332(12) 1.000 0.0146(7) d . . .
O1_1 O Uani 0.0555(6) 0.1973(6) 0.5291(4) 0.516(3) 0.0533(17) d DUP B 3
C2 C Uani 0.58381(19) 0.54327(15) 0.59594(12) 1.000 0.0156(7) d . . .
O2_1 O Uani 0.2448(8) 0.2178(6) 0.5714(4) 0.516(3) 0.0467(17) d DUP B 3
C3 C Uani 0.7493(2) 0.58968(15) 0.59133(13) 1.000 0.0179(7) d . . .
O3_1 O Uani 0.1811(6) 0.1303(5) 0.4702(4) 0.516(3) 0.0731(17) d DUP B 3
C4 C Uani 0.8128(2) 0.64125(16) 0.56173(13) 1.000 0.0217(8) d . . .
C5 C Uani 0.9233(2) 0.64244(16) 0.58777(14) 1.000 0.0245(8) d . . .
C6 C Uani 0.9738(2) 0.59252(17) 0.64302(15) 1.000 0.0271(8) d . . .
C7 C Uani 0.9136(2) 0.54153(17) 0.67243(14) 1.000 0.0236(8) d . . .
C8 C Uani 0.7999(2) 0.53927(15) 0.64671(13) 1.000 0.0182(7) d . . .
C9 C Uani 0.73220(19) 0.48716(15) 0.67445(12) 1.000 0.0168(7) d . . .
C10 C Uani 0.7328(2) 0.38652(17) 0.75638(14) 1.000 0.0247(8) d . . .
C11 C Uani 0.7964(4) 0.3161(4) 0.7976(3) 0.664(7) 0.0285(16) d UP A 1
C11A C Uani 0.7952(7) 0.3512(6) 0.8282(5) 0.336(7) 0.022(3) d UP A 2
C12 C Uani 0.7126(2) 0.2889(2) 0.83926(15) 1.000 0.0308(9) d . . .
C13 C Uani 0.6069(2) 0.32427(16) 0.79548(13) 1.000 0.0230(8) d . . .
C14 C Uani 0.5054(2) 0.30394(17) 0.80268(13) 1.000 0.0236(8) d . . .
C15 C Uani 0.4074(2) 0.33549(15) 0.76474(12) 1.000 0.0191(7) d . . .
C16 C Uani 0.2976(2) 0.31003(17) 0.77384(13) 1.000 0.0228(8) d . . .
C17 C Uani 0.2233(2) 0.37847(16) 0.73285(13) 1.000 0.0207(7) d . . .
C18 C Uani 0.29173(19) 0.41075(15) 0.68778(12) 1.000 0.0170(7) d . . .
C19 C Uani 0.30593(19) 0.49714(14) 0.59802(12) 1.000 0.0154(6) d . . .
C20 C Uani 0.2456(2) 0.54511(15) 0.54167(12) 1.000 0.0163(7) d . . .
C21 C Uani 0.1312(2) 0.55144(16) 0.52390(13) 1.000 0.0198(7) d . . .
C22 C Uani 0.0795(2) 0.60217(16) 0.47214(13) 1.000 0.0227(8) d . . .
C23 C Uani 0.1384(2) 0.64743(16) 0.43547(13) 1.000 0.0215(7) d . . .
C24 C Uani 0.2490(2) 0.64165(16) 0.45095(13) 1.000 0.0201(7) d . . .
C25 C Uani 0.30445(19) 0.59080(15) 0.50476(12) 1.000 0.0159(7) d . . .
C26 C Uani 0.9079(9) 0.3434(6) 0.8401(5) 0.664(7) 0.041(3) d UP A 1
C26A C Uani 0.8208(9) 0.4181(6) 0.8822(5) 0.336(7) 0.043(3) d P A 2
C27 C Uani 0.8130(4) 0.2503(3) 0.7473(3) 0.664(7) 0.0384(16) d P A 1
C27A C Uani 0.8972(19) 0.3150(13) 0.8209(12) 0.336(7) 0.051(6) d UP A 2
C28 C Uani 0.7347(5) 0.3280(6) 0.9073(3) 0.664(7) 0.057(3) d UP A 1
C28A C Uani 0.7085(9) 0.2790(9) 0.9165(5) 0.336(7) 0.044(4) d UP A 2
C29 C Uani 0.7095(5) 0.1946(4) 0.8469(5) 0.664(7) 0.057(3) d UP A 1
C29A C Uani 0.7202(9) 0.2054(7) 0.8125(7) 0.336(7) 0.039(4) d UP A 2
C30 C Uani 0.2961(2) 0.3037(2) 0.84870(15) 1.000 0.0350(9) d . . .
C31 C Uani 0.2710(2) 0.22603(18) 0.74070(17) 1.000 0.0340(9) d . . .
C32 C Uani 0.2119(2) 0.45106(18) 0.77868(15) 1.000 0.0285(8) d . . .
C33 C Uani 0.1106(2) 0.35090(18) 0.69242(14) 1.000 0.0268(8) d . . .
C34 C Uani 0.5191(2) 0.57560(17) 0.78476(14) 1.000 0.0227(8) d . . .
C35 C Uani 0.5165(3) 0.6415(2) 0.83223(16) 1.000 0.0373(10) d . . .
C36 C Uani 0.4905(2) 0.30181(15) 0.57424(13) 1.000 0.0178(7) d . . .
C37 C Uani 0.4741(2) 0.24327(16) 0.51894(13) 1.000 0.0260(8) d . . .
F1_3 F Uani 0.2584(7) 0.0617(6) 0.5045(5) 0.276(3) 0.065(2) d DUP . 5
F2_3 F Uani 0.1485(8) 0.1285(6) 0.4296(4) 0.276(3) 0.064(2) d DUP . 5
F3_3 F Uani 0.0871(7) 0.0359(5) 0.4807(4) 0.276(3) 0.0622(19) d DUP . 5
C1_1 C Uani 0.1638(6) 0.0735(5) 0.5848(4) 0.516(3) 0.0579(10) d DUP B 3
O1_3 O Uani 0.1509(9) 0.1163(7) 0.6092(5) 0.276(3) 0.054(2) d DUP . 5
O2_3 O Uani 0.2524(12) 0.2082(11) 0.5556(9) 0.276(3) 0.050(2) d DUP . 5
O3_3 O Uani 0.0540(11) 0.2051(11) 0.5121(7) 0.276(3) 0.054(2) d DUP . 5
F1_4 F Uani 0.0211(13) 0.0666(9) 0.5397(8) 0.208(3) 0.097(3) d DUP . 6
F2_4 F Uani 0.0131(13) 0.1954(11) 0.5402(9) 0.208(3) 0.100(3) d DUP . 6
F3_4 F Uani 0.0867(12) 0.1341(10) 0.6256(7) 0.208(3) 0.083(3) d DUP . 6
C1_3 C Uani 0.1597(9) 0.0906(8) 0.4873(6) 0.276(3) 0.0549(14) d DUP . 5
O1_4 O Uani 0.2583(14) 0.0690(10) 0.5498(11) 0.208(3) 0.098(3) d DUP . 6
O2_4 O Uani 0.1328(17) 0.1511(15) 0.4583(8) 0.208(3) 0.098(3) d DUP . 6
O3_4 O Uani 0.242(3) 0.2185(15) 0.5621(18) 0.208(3) 0.094(3) d DUP . 6
C1_4 C Uani 0.0744(13) 0.1324(10) 0.5621(8) 0.208(3) 0.093(3) d DUP . 6
H4 H Uiso 0.77930 0.67484 0.52411 1.000 0.0260 c RU . .
H5 H Uiso 0.96598 0.67742 0.56819 1.000 0.0290 c RU . .
H6 H Uiso 1.05027 0.59398 0.66027 1.000 0.0320 c RU . .
H7 H Uiso 0.94844 0.50804 0.70982 1.000 0.0280 c RU . .
H14 H Uiso 0.50257 0.26494 0.83663 1.000 0.0280 c RU . .
H21 H Uiso 0.09049 0.52053 0.54786 1.000 0.0240 c RU . .
H22 H Uiso 0.00284 0.60681 0.46090 1.000 0.0270 c RU . .
H23 H Uiso 0.10123 0.68229 0.39970 1.000 0.0260 c RU . .
H24 H Uiso 0.28827 0.67178 0.42553 1.000 0.0240 c RU . .
H26A H Uiso 0.95265 0.35894 0.80989 0.664(7) 0.0610 c RUP A 1
H26B H Uiso 0.94267 0.29838 0.86947 0.664(7) 0.0610 c RUP A 1
H26C H Uiso 0.89973 0.39024 0.86818 0.664(7) 0.0610 c RUP A 1
H26D H Uiso 0.85654 0.46378 0.86577 0.336(7) 0.0640 c RUP A 2
H26E H Uiso 0.86888 0.39636 0.92407 0.336(7) 0.0640 c RUP A 2
H26F H Uiso 0.75348 0.43729 0.89124 0.336(7) 0.0640 c RUP A 2
H27A H Uiso 0.74247 0.23309 0.71851 0.664(7) 0.0570 c RUP A 1
H27B H Uiso 0.85029 0.20319 0.77259 0.664(7) 0.0570 c RUP A 1
H27C H Uiso 0.85676 0.27277 0.71876 0.664(7) 0.0570 c RUP A 1
H27D H Uiso 0.88115 0.27567 0.78335 0.336(7) 0.0760 c RUP A 2
H27E H Uiso 0.93418 0.28709 0.86309 0.336(7) 0.0760 c RUP A 2
H27F H Uiso 0.94402 0.35822 0.81131 0.336(7) 0.0760 c RUP A 2
H28A H Uiso 0.73258 0.38750 0.90200 0.664(7) 0.0860 c RUP A 1
H28B H Uiso 0.80646 0.31146 0.93474 0.664(7) 0.0860 c RUP A 1
H28C H Uiso 0.67971 0.31095 0.92997 0.664(7) 0.0860 c RUP A 1
H28D H Uiso 0.68766 0.33103 0.93302 0.336(7) 0.0660 c RUP A 2
H28E H Uiso 0.78003 0.26273 0.94446 0.336(7) 0.0660 c RUP A 2
H28F H Uiso 0.65528 0.23704 0.91932 0.336(7) 0.0660 c RUP A 2
H29A H Uiso 0.68994 0.16931 0.80176 0.664(7) 0.0850 c RUP A 1
H29B H Uiso 0.65556 0.18000 0.87121 0.664(7) 0.0850 c RUP A 1
H29C H Uiso 0.78088 0.17504 0.87246 0.664(7) 0.0850 c RUP A 1
H29D H Uiso 0.72006 0.20877 0.76449 0.336(7) 0.0580 c RUP A 2
H29E H Uiso 0.65820 0.17292 0.81688 0.336(7) 0.0580 c RUP A 2
H29F H Uiso 0.78744 0.17957 0.83838 0.336(7) 0.0580 c RUP A 2
H30A H Uiso 0.22112 0.29925 0.85157 1.000 0.0520 c RU . .
H30B H Uiso 0.32948 0.35257 0.87316 1.000 0.0520 c RU . .
H30C H Uiso 0.33677 0.25528 0.86914 1.000 0.0520 c RU . .
H31A H Uiso 0.27061 0.22937 0.69267 1.000 0.0510 c RU . .
H31B H Uiso 0.19961 0.20849 0.74436 1.000 0.0510 c RU . .
H31C H Uiso 0.32581 0.18651 0.76385 1.000 0.0510 c RU . .
H32A H Uiso 0.17549 0.49638 0.75038 1.000 0.0430 c RU . .
H32B H Uiso 0.28383 0.46863 0.80506 1.000 0.0430 c RU . .
H32C H Uiso 0.16902 0.43425 0.80970 1.000 0.0430 c RU . .
H33A H Uiso 0.06977 0.39808 0.66956 1.000 0.0400 c RU . .
H33B H Uiso 0.07240 0.32653 0.72336 1.000 0.0400 c RU . .
H33C H Uiso 0.11752 0.31043 0.65844 1.000 0.0400 c RU . .
H35A H Uiso 0.49812 0.69284 0.80714 1.000 0.0560 c RU . .
H35B H Uiso 0.58769 0.64664 0.86478 1.000 0.0560 c RU . .
H35C H Uiso 0.46190 0.62948 0.85668 1.000 0.0560 c RU . .
H37A H Uiso 0.47196 0.27204 0.47649 1.000 0.0390 c RU . .
H37B H Uiso 0.40557 0.21443 0.51446 1.000 0.0390 c RU . .
H37C H Uiso 0.53382 0.20388 0.52858 1.000 0.0390 c RU . .
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'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 ' 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 83.83(9) . . . yes
N1 Fe1 N3 175.13(9) . . . yes
N1 Fe1 N4 91.75(9) . . . yes
N1 Fe1 N9 90.60(9) . . . yes
N1 Fe1 N10 87.87(8) . . . yes
N2 Fe1 N3 91.36(9) . . . yes
N2 Fe1 N4 175.19(9) . . . yes
N2 Fe1 N9 89.53(9) . . . yes
N2 Fe1 N10 91.71(9) . . . yes
N3 Fe1 N4 93.08(9) . . . yes
N3 Fe1 N9 90.08(9) . . . yes
N3 Fe1 N10 91.57(9) . . . yes
N4 Fe1 N9 88.61(9) . . . yes
N4 Fe1 N10 90.02(9) . . . yes
N9 Fe1 N10 177.91(9) . . . yes
O1_1 S1_1 O2_1 107.8(6) . . . yes
O1_1 S1_1 O3_1 119.7(5) . . . yes
O1_1 S1_1 C1_1 100.5(5) . . . yes
O2_1 S1_1 O3_1 117.4(6) . . . yes
O2_1 S1_1 C1_1 104.8(5) . . . yes
O3_1 S1_1 C1_1 104.1(5) . . . yes
O1_3 S1_3 O3_3 123.6(9) . . . yes
O1_3 S1_3 C1_3 102.4(7) . . . yes
O2_3 S1_3 C1_3 96.2(8) . . . yes
O3_3 S1_3 C1_3 94.5(8) . . . yes
O2_3 S1_3 O3_3 115.2(10) . . . yes
O1_3 S1_3 O2_3 115.9(9) . . . yes
O2_4 S1_4 O3_4 115.6(18) . . . yes
O1_4 S1_4 C1_4 106.0(11) . . . yes
O3_4 S1_4 C1_4 102.0(17) . . . yes
O1_4 S1_4 O2_4 117.9(15) . . . yes
O2_4 S1_4 C1_4 95.1(11) . . . yes
O1_4 S1_4 O3_4 115.7(17) . . . yes
Fe1 N1 C19 127.20(16) . . . yes
C1 N1 C19 118.3(2) . . . yes
Fe1 N1 C1 114.47(16) . . . yes
Fe1 N2 C9 127.50(16) . . . yes
Fe1 N2 C2 114.55(17) . . . yes
C2 N2 C9 117.8(2) . . . yes
Fe1 N3 C13 126.80(18) . . . yes
C10 N3 C13 109.7(2) . . . yes
Fe1 N3 C10 123.49(18) . . . yes
Fe1 N4 C18 123.59(16) . . . yes
C15 N4 C18 109.5(2) . . . yes
Fe1 N4 C15 126.73(18) . . . yes
C1 N5 C25 116.2(2) . . . yes
C2 N6 C3 116.3(2) . . . yes
C18 N7 C19 124.3(2) . . . yes
C9 N8 C10 124.0(2) . . . yes
Fe1 N9 C34 177.5(2) . . . yes
Fe1 N10 C36 172.4(2) . . . yes
N5 C1 C2 118.8(2) . . . yes
N1 C1 C2 113.7(2) . . . yes
N1 C1 N5 127.5(2) . . . yes
N2 C2 N6 127.5(2) . . . yes
N6 C2 C1 119.1(2) . . . yes
N2 C2 C1 113.3(2) . . . yes
C4 C3 C8 119.8(2) . . . no
N6 C3 C4 118.9(2) . . . yes
N6 C3 C8 121.3(2) . . . yes
C3 C4 C5 119.5(2) . . . no
C4 C5 C6 120.8(2) . . . no
C5 C6 C7 120.7(3) . . . no
C6 C7 C8 119.7(3) . . . no
C3 C8 C9 117.8(2) . . . no
C3 C8 C7 119.5(2) . . . no
C7 C8 C9 122.7(2) . . . no
N8 C9 C8 116.8(2) . . . yes
N2 C9 C8 119.2(2) . . . yes
N2 C9 N8 123.9(2) . . . yes
N3 C10 C11 111.2(3) . . . yes
N3 C10 N8 129.3(3) . . . yes
N3 C10 C11A 108.0(4) . . . yes
N8 C10 C11A 119.3(4) . . . yes
N8 C10 C11 118.4(3) . . . yes
C12 C11 C26 116.0(5) . . . no
C12 C11 C27 112.9(4) . . . no
C10 C11 C27 108.0(4) . . . no
C10 C11 C12 99.7(3) . . . no
C10 C11 C26 111.9(6) . . . no
C26 C11 C27 108.1(6) . . . no
C10 C11A C12 100.4(6) . . . no
C10 C11A C27A 107.3(11) . . . no
C12 C11A C26A 113.5(7) . . . no
C12 C11A C27A 114.3(11) . . . no
C10 C11A C26A 111.4(7) . . . no
C26A C11A C27A 109.5(12) . . . no
C13 C12 C29A 105.6(5) . . . no
C11A C12 C29A 116.5(6) . . . no
C11 C12 C28 112.8(4) . . . no
C11A C12 C28A 114.6(6) . . . no
C13 C12 C28A 111.2(5) . . . no
C13 C12 C29 113.2(4) . . . no
C28 C12 C29 109.8(5) . . . no
C11 C12 C13 101.5(3) . . . no
C13 C12 C28 107.7(4) . . . no
C11 C12 C29 111.7(4) . . . no
C11A C12 C13 101.6(4) . . . no
C28A C12 C29A 106.9(8) . . . no
N3 C13 C14 123.8(2) . . . yes
C12 C13 C14 124.0(2) . . . no
N3 C13 C12 112.3(2) . . . yes
C13 C14 C15 125.9(2) . . . no
N4 C15 C14 123.7(2) . . . yes
C14 C15 C16 123.9(2) . . . no
N4 C15 C16 112.4(2) . . . yes
C15 C16 C31 107.3(2) . . . no
C30 C16 C31 108.6(2) . . . no
C17 C16 C30 114.5(2) . . . no
C15 C16 C30 113.2(2) . . . no
C15 C16 C17 100.9(2) . . . no
C17 C16 C31 112.0(2) . . . no
C32 C17 C33 109.1(2) . . . no
C18 C17 C33 112.9(2) . . . no
C16 C17 C33 115.6(2) . . . no
C18 C17 C32 105.0(2) . . . no
C16 C17 C32 111.7(2) . . . no
C16 C17 C18 101.9(2) . . . no
N7 C18 C17 120.3(2) . . . yes
N4 C18 C17 110.8(2) . . . yes
N4 C18 N7 128.7(2) . . . yes
N1 C19 N7 123.9(2) . . . yes
N1 C19 C20 118.7(2) . . . yes
N7 C19 C20 117.3(2) . . . yes
C19 C20 C21 123.1(2) . . . no
C21 C20 C25 119.1(2) . . . no
C19 C20 C25 117.8(2) . . . no
C20 C21 C22 119.9(2) . . . no
C21 C22 C23 120.8(2) . . . no
C22 C23 C24 120.5(2) . . . no
C23 C24 C25 119.8(2) . . . no
N5 C25 C20 121.6(2) . . . yes
C20 C25 C24 119.9(2) . . . no
N5 C25 C24 118.5(2) . . . yes
N9 C34 C35 178.9(3) . . . yes
N10 C36 C37 179.6(3) . . . yes
C5 C4 H4 120.00 . . . no
C3 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C7 C6 H6 120.00 . . . no
C5 C6 H6 120.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C15 C14 H14 117.00 . . . no
C13 C14 H14 117.00 . . . no
C22 C21 H21 120.00 . . . no
C20 C21 H21 120.00 . . . no
C23 C22 H22 120.00 . . . no
C21 C22 H22 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
H26A C26 H26C 110.00 . . . no
C11 C26 H26B 109.00 . . . no
C11 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
C11 C26 H26A 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C11A C26A H26F 109.00 . . . no
H26D C26A H26E 109.00 . . . no
C11A C26A H26E 110.00 . . . no
C11A C26A H26D 109.00 . . . no
H26E C26A H26F 110.00 . . . no
H26D C26A H26F 109.00 . . . no
C11 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C11 C27 H27A 109.00 . . . no
H27A C27 H27C 109.00 . . . no
C11 C27 H27B 110.00 . . . no
H27E C27A H27F 109.00 . . . no
H27D C27A H27F 109.00 . . . no
H27D C27A H27E 109.00 . . . no
C11A C27A H27E 110.00 . . . no
C11A C27A H27F 109.00 . . . no
C11A C27A H27D 109.00 . . . no
C12 C28 H28B 109.00 . . . no
H28B C28 H28C 110.00 . . . no
C12 C28 H28A 109.00 . . . no
H28A C28 H28C 109.00 . . . no
C12 C28 H28C 110.00 . . . no
H28A C28 H28B 109.00 . . . no
C12 C28A H28F 109.00 . . . no
H28E C28A H28F 109.00 . . . no
C12 C28A H28E 109.00 . . . no
C12 C28A H28D 109.00 . . . no
H28D C28A H28F 109.00 . . . no
H28D C28A H28E 110.00 . . . no
C12 C29 H29A 109.00 . . . no
C12 C29 H29C 110.00 . . . no
H29B C29 H29C 110.00 . . . no
H29A C29 H29C 109.00 . . . no
C12 C29 H29B 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29E C29A H29F 110.00 . . . no
C12 C29A H29D 109.00 . . . no
H29D C29A H29F 109.00 . . . no
C12 C29A H29F 109.00 . . . no
H29D C29A H29E 109.00 . . . no
C12 C29A H29E 110.00 . . . no
H30A C30 H30C 109.00 . . . no
C16 C30 H30B 109.00 . . . no
H30A C30 H30B 109.00 . . . no
C16 C30 H30A 109.00 . . . no
H30B C30 H30C 109.00 . . . no
C16 C30 H30C 109.00 . . . no
C16 C31 H31B 109.00 . . . no
C16 C31 H31A 109.00 . . . no
C16 C31 H31C 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31B C31 H31C 109.00 . . . no
H32A C32 H32C 109.00 . . . no
H32B C32 H32C 109.00 . . . no
H32A C32 H32B 109.00 . . . no
C17 C32 H32A 109.00 . . . no
C17 C32 H32B 110.00 . . . no
C17 C32 H32C 109.00 . . . no
H33B C33 H33C 109.00 . . . no
C17 C33 H33B 109.00 . . . no
C17 C33 H33A 109.00 . . . no
H33A C33 H33C 109.00 . . . no
C17 C33 H33C 109.00 . . . no
H33A C33 H33B 110.00 . . . no
H35A C35 H35C 109.00 . . . no
C34 C35 H35A 109.00 . . . no
H35B C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
C34 C35 H35B 110.00 . . . no
C34 C35 H35C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
C36 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
C36 C37 H37A 109.00 . . . no
C36 C37 H37B 109.00 . . . no
F1_1 C1_1 F3_1 107.5(7) . . . yes
F2_1 C1_1 F3_1 110.1(7) . . . yes
S1_1 C1_1 F1_1 112.8(6) . . . yes
S1_1 C1_1 F2_1 110.3(6) . . . yes
S1_1 C1_1 F3_1 112.8(5) . . . yes
F1_1 C1_1 F2_1 102.9(7) . . . yes
F2_3 C1_3 F3_3 109.6(10) . . . yes
S1_3 C1_3 F1_3 106.8(9) . . . yes
S1_3 C1_3 F2_3 109.0(9) . . . yes
S1_3 C1_3 F3_3 111.2(9) . . . yes
F1_3 C1_3 F2_3 106.5(10) . . . yes
F1_3 C1_3 F3_3 113.6(11) . . . yes
S1_4 C1_4 F1_4 111.5(13) . . . yes
S1_4 C1_4 F2_4 106.5(13) . . . yes
S1_4 C1_4 F3_4 118.7(14) . . . yes
F1_4 C1_4 F2_4 109.0(16) . . . yes
F1_4 C1_4 F3_4 107.0(16) . . . yes
F2_4 C1_4 F3_4 103.6(16) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.936(2) . . yes
Fe1 N2 1.938(2) . . yes
Fe1 N3 1.920(2) . . yes
Fe1 N4 1.917(2) . . yes
Fe1 N9 1.942(2) . . yes
Fe1 N10 1.945(2) . . yes
S1_1 O2_1 1.468(10) . . yes
S1_1 O3_1 1.422(9) . . yes
S1_1 C1_1 1.833(9) . . yes
S1_1 O1_1 1.470(9) . . yes
S1_3 O1_3 1.398(12) . . yes
S1_3 O3_3 1.448(16) . . yes
S1_3 C1_3 1.859(14) . . yes
S1_3 O2_3 1.468(18) . . yes
S1_4 O1_4 1.47(2) . . yes
S1_4 C1_4 1.83(2) . . yes
S1_4 O3_4 1.46(3) . . yes
S1_4 O2_4 1.46(2) . . yes
N1 C19 1.347(3) . . yes
N1 C1 1.370(3) . . yes
F1_1 C1_1 1.284(9) . . yes
N2 C2 1.372(3) . . yes
N2 C9 1.346(3) . . yes
F2_1 C1_1 1.314(10) . . yes
N3 C10 1.377(3) . . yes
N3 C13 1.345(3) . . yes
F3_1 C1_1 1.303(9) . . yes
N4 C15 1.351(3) . . yes
N4 C18 1.376(3) . . yes
N5 C25 1.375(3) . . yes
N5 C1 1.301(3) . . yes
N6 C2 1.303(3) . . yes
N6 C3 1.378(3) . . yes
N7 C18 1.302(3) . . yes
N7 C19 1.367(3) . . yes
N8 C9 1.360(3) . . yes
N8 C10 1.298(4) . . yes
N9 C34 1.140(3) . . yes
N10 C36 1.140(3) . . yes
C1 C2 1.493(4) . . no
C3 C8 1.412(4) . . no
C3 C4 1.414(4) . . no
C4 C5 1.374(4) . . no
C5 C6 1.405(4) . . no
C6 C7 1.377(4) . . no
C7 C8 1.412(4) . . no
C8 C9 1.435(4) . . no
C10 C11A 1.582(10) . . no
C10 C11 1.530(7) . . no
C11 C12 1.598(6) . . no
C11 C27 1.541(8) . . no
C11 C26 1.529(12) . . no
C11A C26A 1.527(14) . . no
C11A C12 1.529(10) . . no
C11A C27A 1.48(3) . . no
C12 C29 1.555(7) . . no
C12 C29A 1.486(12) . . no
C12 C28 1.487(7) . . no
C12 C13 1.526(4) . . no
C12 C28A 1.599(10) . . no
C13 C14 1.387(4) . . no
C14 C15 1.389(4) . . no
C15 C16 1.524(4) . . no
C16 C31 1.532(4) . . no
C16 C17 1.563(4) . . no
C16 C30 1.536(4) . . no
C17 C32 1.544(4) . . no
C17 C18 1.522(4) . . no
C17 C33 1.530(4) . . no
C19 C20 1.438(3) . . no
C20 C21 1.417(4) . . no
C20 C25 1.412(4) . . no
C21 C22 1.370(4) . . no
C22 C23 1.406(4) . . no
C23 C24 1.371(4) . . no
C24 C25 1.412(4) . . no
C34 C35 1.457(4) . . no
C36 C37 1.454(4) . . no
C4 H4 0.9500 . . no
F1_3 C1_3 1.308(15) . . yes
C5 H5 0.9500 . . no
F2_3 C1_3 1.305(15) . . yes
C6 H6 0.9500 . . no
F3_3 C1_3 1.273(15) . . yes
C7 H7 0.9500 . . no
C14 H14 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C26A H26F 0.9800 . . no
C26A H26D 0.9800 . . no
C26A H26E 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C27A H27F 0.9800 . . no
C27A H27E 0.9800 . . no
C27A H27D 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C28A H28D 0.9800 . . no
C28A H28F 0.9800 . . no
C28A H28E 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C29 H29A 0.9800 . . no
C29A H29D 0.9800 . . no
C29A H29E 0.9800 . . no
C29A H29F 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30C 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31C 0.9800 . . no
C32 H32C 0.9800 . . no
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C33 H33C 0.9800 . . no
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C35 H35C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C37 H37C 0.9800 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
F1_4 C1_4 1.29(2) . . yes
F2_4 C1_4 1.30(2) . . yes
F3_4 C1_4 1.26(2) . . yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 O2_1 0.9500 2.5800 3.493(9) 161.00 3_666 yes
C4 H4 O2_3 0.9500 2.4800 3.386(18) 160.00 3_666 yes
C4 H4 O3_4 0.9500 2.4400 3.35(3) 160.00 3_666 yes
C5 H5 O3_3 0.9500 2.5000 3.285(17) 140.00 3_666 yes
C28 H28A F2_1 0.9800 2.5300 3.504(11) 175.00 2_656 yes
C30 H30A F2_3 0.9800 2.3600 3.029(10) 125.00 4_555 yes
C31 H31A O2_1 0.9800 2.4200 3.384(9) 169.00 . yes
C35 H35B F2_1 0.9800 2.5500 3.251(7) 129.00 2_656 yes
C35 H35B O2_1 0.9800 2.4900 3.407(10) 156.00 2_656 yes
C35 H35B O2_3 0.9800 2.4700 3.409(17) 161.00 2_656 yes
C35 H35B O1_4 0.9800 2.6000 3.45(2) 145.00 2_656 yes
C35 H35B O3_4 0.9800 2.5800 3.51(4) 158.00 2_656 yes
C37 H37B O2_3 0.9800 2.3300 3.173(16) 144.00 . yes
C37 H37B O3_4 0.9800 2.5300 3.34(4) 140.00 . yes
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
N2 Fe1 N1 C1 2.10(17) . . . . no
N2 Fe1 N1 C19 -178.8(2) . . . . no
N4 Fe1 N1 C1 -179.81(17) . . . . no
N4 Fe1 N1 C19 -0.7(2) . . . . no
N9 Fe1 N1 C1 91.56(17) . . . . no
N9 Fe1 N1 C19 -89.3(2) . . . . no
N10 Fe1 N1 C1 -89.86(17) . . . . no
N10 Fe1 N1 C19 89.3(2) . . . . no
N1 Fe1 N2 C2 0.07(18) . . . . no
N1 Fe1 N2 C9 175.9(2) . . . . no
N3 Fe1 N2 C2 179.35(17) . . . . no
N3 Fe1 N2 C9 -4.8(2) . . . . no
N9 Fe1 N2 C2 -90.58(17) . . . . no
N9 Fe1 N2 C9 85.3(2) . . . . no
N10 Fe1 N2 C2 87.74(17) . . . . no
N10 Fe1 N2 C9 -96.4(2) . . . . no
N2 Fe1 N3 C10 -0.9(2) . . . . no
N2 Fe1 N3 C13 180.0(2) . . . . no
N4 Fe1 N3 C10 -179.1(2) . . . . no
N4 Fe1 N3 C13 1.9(2) . . . . no
N9 Fe1 N3 C10 -90.4(2) . . . . no
N9 Fe1 N3 C13 90.5(2) . . . . no
N10 Fe1 N3 C10 90.9(2) . . . . no
N10 Fe1 N3 C13 -88.3(2) . . . . no
N1 Fe1 N4 C15 -180.0(2) . . . . no
N1 Fe1 N4 C18 -5.77(19) . . . . no
N3 Fe1 N4 C15 0.6(2) . . . . no
N3 Fe1 N4 C18 174.79(19) . . . . no
N9 Fe1 N4 C15 -89.4(2) . . . . no
N9 Fe1 N4 C18 84.79(19) . . . . no
N10 Fe1 N4 C15 92.1(2) . . . . no
N10 Fe1 N4 C18 -93.63(19) . . . . no
O1_1 S1_1 C1_1 F3_1 67.5(7) . . . . no
O1_1 S1_1 C1_1 F1_1 -54.5(7) . . . . no
O2_1 S1_1 C1_1 F1_1 57.3(8) . . . . no
O3_1 S1_1 C1_1 F1_1 -178.9(6) . . . . no
O1_1 S1_1 C1_1 F2_1 -168.9(6) . . . . no
O2_1 S1_1 C1_1 F2_1 -57.2(7) . . . . no
O3_1 S1_1 C1_1 F2_1 66.7(7) . . . . no
O2_1 S1_1 C1_1 F3_1 179.2(6) . . . . no
O3_1 S1_1 C1_1 F3_1 -56.9(7) . . . . no
Fe1 N1 C1 N5 178.2(2) . . . . no
Fe1 N1 C19 C20 -177.85(17) . . . . no
Fe1 N1 C19 N7 5.6(3) . . . . no
C1 N1 C19 N7 -175.3(2) . . . . no
C19 N1 C1 N5 -1.0(4) . . . . no
C1 N1 C19 C20 1.3(3) . . . . no
C19 N1 C1 C2 177.1(2) . . . . no
Fe1 N1 C1 C2 -3.7(3) . . . . no
Fe1 N2 C2 N6 176.4(2) . . . . no
C2 N2 C9 C8 2.3(3) . . . . no
C9 N2 C2 C1 -178.3(2) . . . . no
Fe1 N2 C9 C8 -173.46(17) . . . . no
Fe1 N2 C9 N8 7.7(4) . . . . no
Fe1 N2 C2 C1 -2.0(3) . . . . no
C2 N2 C9 N8 -176.6(2) . . . . no
C9 N2 C2 N6 0.1(4) . . . . no
C10 N3 C13 C14 178.5(3) . . . . no
Fe1 N3 C10 N8 4.8(4) . . . . no
C10 N3 C13 C12 -0.7(3) . . . . no
C13 N3 C10 N8 -175.9(3) . . . . no
Fe1 N3 C13 C14 -2.3(4) . . . . no
C13 N3 C10 C11 16.4(4) . . . . no
Fe1 N3 C10 C11 -162.8(3) . . . . no
Fe1 N3 C13 C12 178.54(18) . . . . no
Fe1 N4 C15 C14 -2.7(4) . . . . no
Fe1 N4 C18 N7 8.9(4) . . . . no
C15 N4 C18 C17 8.8(3) . . . . no
C18 N4 C15 C16 5.8(3) . . . . no
Fe1 N4 C15 C16 -179.28(16) . . . . no
C18 N4 C15 C14 -177.6(2) . . . . no
Fe1 N4 C18 C17 -166.32(16) . . . . no
C15 N4 C18 N7 -176.0(2) . . . . no
C1 N5 C25 C20 0.5(3) . . . . no
C25 N5 C1 N1 0.1(4) . . . . no
C1 N5 C25 C24 177.6(2) . . . . no
C25 N5 C1 C2 -177.9(2) . . . . no
C2 N6 C3 C8 0.5(3) . . . . no
C3 N6 C2 N2 -1.5(4) . . . . no
C2 N6 C3 C4 -178.6(2) . . . . no
C3 N6 C2 C1 176.8(2) . . . . no
C19 N7 C18 C17 171.4(2) . . . . no
C19 N7 C18 N4 -3.4(4) . . . . no
C18 N7 C19 C20 179.1(2) . . . . no
C18 N7 C19 N1 -4.4(4) . . . . no
C10 N8 C9 N2 -3.5(4) . . . . no
C9 N8 C10 N3 -3.1(5) . . . . no
C10 N8 C9 C8 177.6(2) . . . . no
C9 N8 C10 C11 163.8(3) . . . . no
N5 C1 C2 N6 3.4(3) . . . . no
N1 C1 C2 N2 3.7(3) . . . . no
N5 C1 C2 N2 -178.0(2) . . . . no
N1 C1 C2 N6 -174.9(2) . . . . no
C4 C3 C8 C7 0.6(4) . . . . no
N6 C3 C4 C5 178.3(2) . . . . no
N6 C3 C8 C9 1.8(4) . . . . no
N6 C3 C8 C7 -178.4(2) . . . . no
C4 C3 C8 C9 -179.2(2) . . . . no
C8 C3 C4 C5 -0.8(4) . . . . no
C3 C4 C5 C6 0.6(4) . . . . no
C4 C5 C6 C7 -0.2(4) . . . . no
C5 C6 C7 C8 0.1(4) . . . . no
C6 C7 C8 C9 179.5(3) . . . . no
C6 C7 C8 C3 -0.3(4) . . . . no
C7 C8 C9 N8 -4.0(4) . . . . no
C3 C8 C9 N2 -3.2(4) . . . . no
C3 C8 C9 N8 175.8(2) . . . . no
C7 C8 C9 N2 177.1(2) . . . . no
N8 C10 C11 C12 167.2(3) . . . . no
N3 C10 C11 C27 94.4(4) . . . . no
N8 C10 C11 C26 44.1(7) . . . . no
N8 C10 C11 C27 -74.8(5) . . . . no
N3 C10 C11 C12 -23.6(4) . . . . no
N3 C10 C11 C26 -146.8(5) . . . . no
C10 C11 C12 C28 -94.2(5) . . . . no
C10 C11 C12 C13 20.8(4) . . . . no
C27 C11 C12 C28 151.5(5) . . . . no
C27 C11 C12 C29 27.4(6) . . . . no
C10 C11 C12 C29 141.7(5) . . . . no
C26 C11 C12 C13 141.1(6) . . . . no
C27 C11 C12 C13 -93.5(4) . . . . no
C26 C11 C12 C29 -98.1(7) . . . . no
C26 C11 C12 C28 26.1(8) . . . . no
C29 C12 C13 C14 47.1(5) . . . . no
C28 C12 C13 N3 104.7(4) . . . . no
C11 C12 C13 N3 -13.9(4) . . . . no
C11 C12 C13 C14 166.9(3) . . . . no
C29 C12 C13 N3 -133.7(4) . . . . no
C28 C12 C13 C14 -74.4(5) . . . . no
N3 C13 C14 C15 -0.1(4) . . . . no
C12 C13 C14 C15 179.0(3) . . . . no
C13 C14 C15 N4 2.8(4) . . . . no
C13 C14 C15 C16 178.9(3) . . . . no
N4 C15 C16 C17 -16.9(3) . . . . no
N4 C15 C16 C31 100.5(3) . . . . no
C14 C15 C16 C17 166.5(2) . . . . no
C14 C15 C16 C30 43.7(4) . . . . no
C14 C15 C16 C31 -76.1(3) . . . . no
N4 C15 C16 C30 -139.8(2) . . . . no
C15 C16 C17 C18 19.8(2) . . . . no
C15 C16 C17 C32 -91.9(2) . . . . no
C15 C16 C17 C33 142.5(2) . . . . no
C31 C16 C17 C33 28.7(3) . . . . no
C30 C16 C17 C32 30.0(3) . . . . no
C30 C16 C17 C33 -95.6(3) . . . . no
C31 C16 C17 C18 -94.1(2) . . . . no
C31 C16 C17 C32 154.2(2) . . . . no
C30 C16 C17 C18 141.7(2) . . . . no
C16 C17 C18 N4 -18.7(3) . . . . no
C16 C17 C18 N7 165.6(2) . . . . no
C32 C17 C18 N4 97.9(2) . . . . no
C32 C17 C18 N7 -77.7(3) . . . . no
C33 C17 C18 N4 -143.3(2) . . . . no
C33 C17 C18 N7 41.1(3) . . . . no
N7 C19 C20 C25 176.1(2) . . . . no
N1 C19 C20 C21 -177.6(2) . . . . no
N1 C19 C20 C25 -0.7(3) . . . . no
N7 C19 C20 C21 -0.9(4) . . . . no
C19 C20 C21 C22 176.0(2) . . . . no
C25 C20 C21 C22 -0.8(4) . . . . no
C19 C20 C25 N5 -0.2(4) . . . . no
C21 C20 C25 C24 -0.2(4) . . . . no
C19 C20 C25 C24 -177.2(2) . . . . no
C21 C20 C25 N5 176.9(2) . . . . no
C20 C21 C22 C23 1.0(4) . . . . no
C21 C22 C23 C24 -0.1(4) . . . . no
C22 C23 C24 C25 -0.9(4) . . . . no
C23 C24 C25 N5 -176.1(2) . . . . no
C23 C24 C25 C20 1.0(4) . . . . no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 225 78 ' '
2 0.500 0.500 1.000 225 78 ' '
