#------------------------------------------------------------------------------
#$Date: 2022-01-05 06:43:12 +0200 (Wed, 05 Jan 2022) $
#$Revision: 271809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/92/7709222.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_7709222
loop_
_publ_author_name
'Nößler, Maite'
'Hunger, David'
'Reichert, Felix'
'Winkler, Mario'
'Reimann, Marc'
'Klein, Johannes'
'Suhr, Simon'
'Suntrup, Lisa'
'Beerhues, Julia'
'Kaupp, Martin'
'van Slageren, Joris'
'Sarkar, Biprajit'
_publ_section_title
;
 Spin-state control of cobalt(II) and iron(II) complexes with
 click-derived tripodal ligands through non-covalent and fluorine-specific
 interactions.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18097
_journal_page_last               18106
_journal_paper_doi               10.1039/d1dt03535e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C60 H30 F30 Fe N20, 2(B F4)'
_chemical_formula_sum            'C60 H30 B2 F38 Fe N20'
_chemical_formula_weight         1830.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-11-09
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.545(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.2429(9)
_cell_length_b                   9.3972(5)
_cell_length_c                   24.0242(12)
_cell_measurement_reflns_used    4691
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.423
_cell_measurement_theta_min      2.339
_cell_volume                     3532.9(3)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT+ (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40698
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.423
_diffrn_reflns_theta_min         2.339
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.710
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.710
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0640
_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)+(0.1638P)²+33.1774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4691
_reflns_number_total             6497
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03535e2.cif
_cod_data_source_block           bip522_a
_cod_database_code               7709222
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C13(H13a,H13b), C20(H20a,H20b), C30(H30a,H30b), C23(H23a,
 H23b), C33(H33a,H33b)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C32(H32)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 72 electrons were 
found in a volume of 268Å³ in 1 void per unit cell. 
This is consistent with the presence of 2[CH4O] per Formula Unit 
which account for 72 electrons per unit cell.
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 1.000000 0.500000 0.0139(2) Uani 1 2 d S . P . .
N1 N 0.5739(2) 0.8218(4) 0.54128(16) 0.0179(8) Uani 1 1 d . . . . .
N10 N 0.5595(2) 1.0947(4) 0.57360(16) 0.0182(8) Uani 1 1 d . . . . .
F10 F 0.68098(19) 1.2987(4) 0.80133(13) 0.0383(8) Uani 1 1 d . . . . .
C10 C 0.6249(3) 0.8602(5) 0.6018(2) 0.0289(11) Uani 1 1 d . . . . .
H10A H 0.607194 0.798885 0.630069 0.035 Uiso 1 1 calc R U . . .
H10B H 0.686443 0.843371 0.605902 0.035 Uiso 1 1 calc R U . . .
N11 N 0.5579(2) 1.2263(4) 0.59243(16) 0.0195(8) Uani 1 1 d . . . . .
F11 F 0.5816(2) 1.3140(4) 0.87404(13) 0.0438(9) Uani 1 1 d . . . . .
C11 C 0.6113(3) 1.0119(5) 0.61427(19) 0.0195(9) Uani 1 1 d . . . . .
N12 N 0.6103(3) 1.2257(4) 0.64621(17) 0.0216(8) Uani 1 1 d . . . . .
F12 F 0.4139(2) 1.3808(5) 0.83450(15) 0.0554(11) Uani 1 1 d . . . . .
C12 C 0.6443(3) 1.0964(5) 0.6618(2) 0.0215(10) Uani 1 1 d . . . . .
H12 H 0.682396 1.069461 0.697645 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6226(3) 1.3571(5) 0.6810(2) 0.0249(11) Uani 1 1 d . . . . .
H13A H 0.609575 1.440425 0.654862 0.030 Uiso 1 1 calc R U . . .
H13B H 0.683123 1.364018 0.703613 0.030 Uiso 1 1 calc R U . . .
F13 F 0.3459(2) 1.4346(5) 0.72038(16) 0.0583(11) Uani 1 1 d . . . . .
C15 C 0.5983(3) 1.3331(5) 0.7800(2) 0.0263(11) Uani 1 1 d . . . . .
C14 C 0.5664(3) 1.3601(5) 0.7213(2) 0.0213(10) Uani 1 1 d . . . . .
F14 F 0.4455(2) 1.4229(3) 0.64668(13) 0.0387(8) Uani 1 1 d . . . . .
C17 C 0.4630(3) 1.3745(6) 0.7979(2) 0.0330(12) Uani 1 1 d . . . . .
C16 C 0.5478(3) 1.3403(6) 0.8172(2) 0.0288(11) Uani 1 1 d . . . . .
C18 C 0.4293(3) 1.4009(6) 0.7400(2) 0.0344(13) Uani 1 1 d . . . . .
C19 C 0.4810(3) 1.3943(5) 0.7028(2) 0.0267(11) Uani 1 1 d . . . . .
N20 N 0.4183(2) 0.9178(4) 0.54122(15) 0.0183(8) Uani 1 1 d . . . . .
F20 F 0.4134(2) 1.0628(3) 0.69382(14) 0.0450(9) Uani 1 1 d . . . . .
C20 C 0.5092(3) 0.7116(5) 0.5442(2) 0.0209(10) Uani 1 1 d . . . . .
H20A H 0.486477 0.666314 0.505970 0.025 Uiso 1 1 calc R U . . .
H20B H 0.535343 0.636956 0.572546 0.025 Uiso 1 1 calc R U . . .
N21 N 0.3574(3) 0.9691(4) 0.56231(16) 0.0225(9) Uani 1 1 d . . . . .
F21 F 0.4926(3) 1.0209(4) 0.80666(17) 0.0602(11) Uani 1 1 d . . . . .
C21 C 0.4395(3) 0.7849(5) 0.56233(19) 0.0193(10) Uani 1 1 d . . . . .
N22 N 0.3400(2) 0.8671(4) 0.59641(16) 0.0212(9) Uani 1 1 d . . . . .
F22 F 0.4441(3) 0.8022(5) 0.86373(16) 0.0685(13) Uani 1 1 d . . . . .
C22 C 0.3904(3) 0.7511(5) 0.5981(2) 0.0231(10) Uani 1 1 d . . . . .
H22 H 0.391148 0.665804 0.619453 0.028 Uiso 1 1 calc R U . . .
N30 N 0.6399(3) 0.5019(5) 0.5094(2) 0.0351(11) Uani 1 1 d . . . . .
F30 F 0.9306(3) 0.4501(4) 0.5394(2) 0.0624(11) Uani 1 1 d . . . . .
C30 C 0.6329(3) 0.7635(5) 0.5086(2) 0.0213(10) Uani 1 1 d . . . . .
H30A H 0.677879 0.834915 0.509107 0.026 Uiso 1 1 calc R U . . .
H30B H 0.600138 0.749575 0.467781 0.026 Uiso 1 1 calc R U . . .
C29 C 0.2938(3) 0.7664(6) 0.7241(2) 0.0286(11) Uani 1 1 d . . . . .
C28 C 0.3350(4) 0.7423(6) 0.7817(2) 0.0379(13) Uani 1 1 d . . . . .
C27 C 0.4029(4) 0.8269(7) 0.8088(2) 0.0416(14) Uani 1 1 d . . . . .
C26 C 0.4280(4) 0.9359(6) 0.7794(3) 0.0384(13) Uani 1 1 d . . . . .
C25 C 0.3867(3) 0.9573(5) 0.7228(2) 0.0286(11) Uani 1 1 d . . . . .
C24 C 0.3194(3) 0.8729(5) 0.6930(2) 0.0237(10) Uani 1 1 d . . . . .
F24 F 0.2281(2) 0.6816(4) 0.69974(14) 0.0421(8) Uani 1 1 d . . . . .
C23 C 0.2783(3) 0.8937(6) 0.6299(2) 0.0264(11) Uani 1 1 d . . . . .
H23A H 0.229282 0.827786 0.617107 0.032 Uiso 1 1 calc R U . . .
H23B H 0.256398 0.992273 0.622934 0.032 Uiso 1 1 calc R U . . .
F23 F 0.3084(3) 0.6374(5) 0.81035(16) 0.0642(12) Uani 1 1 d . . . . .
N31 N 0.6890(3) 0.3957(5) 0.5352(2) 0.0383(12) Uani 1 1 d . . . . .
F31 F 0.9805(3) 0.2803(5) 0.4627(2) 0.0686(13) Uani 1 1 d . . . . .
C31 C 0.6752(3) 0.6248(5) 0.5315(2) 0.0194(10) Uani 1 1 d . . . . .
N32 N 0.7561(3) 0.4536(5) 0.57261(18) 0.0285(10) Uani 1 1 d . . . . .
F32 F 0.9268(2) 0.0078(4) 0.44844(14) 0.0435(8) Uani 1 1 d . . . . .
C33 C 0.8228(4) 0.3595(7) 0.6068(3) 0.0425(15) Uani 1 1 d . . . . .
H33A H 0.799249 0.301451 0.633366 0.051 Uiso 1 1 calc R U . . .
H33B H 0.870625 0.416994 0.630314 0.051 Uiso 1 1 calc R U . . .
F33 F 0.8298(2) -0.0993(3) 0.51297(15) 0.0421(8) Uani 1 1 d . . . . .
C34 C 0.8547(3) 0.2632(6) 0.5667(2) 0.0308(12) Uani 1 1 d . . . . .
F34 F 0.7800(2) 0.0658(4) 0.58926(15) 0.0474(9) Uani 1 1 d . . . . .
C35 C 0.9056(4) 0.3130(6) 0.5336(3) 0.0392(14) Uani 1 1 d . . . . .
C36 C 0.9310(4) 0.2286(7) 0.4940(3) 0.0397(14) Uani 1 1 d . . . . .
C37 C 0.9041(3) 0.0906(6) 0.4873(2) 0.0317(12) Uani 1 1 d . . . . .
C38 C 0.8545(3) 0.0366(6) 0.5194(2) 0.0282(11) Uani 1 1 d . . . . .
C39 C 0.8300(3) 0.1233(6) 0.5589(2) 0.0319(12) Uani 1 1 d . . . . .
B100 B 0.8936(4) 0.2206(7) 0.7509(3) 0.0309(13) Uani 1 1 d . . . . .
F101 F 0.9277(3) 0.1852(4) 0.70507(15) 0.0524(10) Uani 1 1 d . . . . .
F102 F 0.9546(3) 0.1980(5) 0.80158(16) 0.0701(13) Uani 1 1 d . . . . .
F103 F 0.8262(2) 0.1325(5) 0.7503(2) 0.0727(13) Uani 1 1 d . . . . .
F104 F 0.8631(3) 0.3582(4) 0.74540(18) 0.0722(14) Uani 1 1 d . . . . .
C32 C 0.7495(3) 0.5953(6) 0.5717(2) 0.0338(13) Uani 1 1 d . . . . .
H32 H 0.788532 0.661499 0.594394 0.041 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 0.0033 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'
B B 0.0013 0.0007 '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'
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 Fe1 N1 180.00(12) . 3_676 y
N10 Fe1 N1 81.91(15) . . y
N10 Fe1 N1 98.09(15) . 3_676 y
N10 Fe1 N1 81.91(15) 3_676 3_676 y
N10 Fe1 N1 98.09(15) 3_676 . y
N10 Fe1 N10 180.0 . 3_676 y
N10 Fe1 N20 92.22(15) . 3_676 y
N10 Fe1 N20 87.78(15) . . y
N10 Fe1 N20 92.22(15) 3_676 . y
N10 Fe1 N20 87.78(15) 3_676 3_676 y
N20 Fe1 N1 99.58(15) 3_676 . y
N20 Fe1 N1 80.42(15) 3_676 3_676 y
N20 Fe1 N1 80.42(15) . . y
N20 Fe1 N1 99.59(15) . 3_676 y
N20 Fe1 N20 180.0 . 3_676 y
C10 N1 Fe1 110.7(3) . . ?
C20 N1 Fe1 104.5(3) . . ?
C20 N1 C10 109.4(4) . . ?
C20 N1 C30 109.2(3) . . ?
C30 N1 Fe1 113.7(3) . . ?
C30 N1 C10 109.3(4) . . ?
N11 N10 Fe1 132.5(3) . . ?
N11 N10 C11 110.9(4) . . ?
C11 N10 Fe1 116.5(3) . . ?
N1 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 N1 110.5(4) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N10 N11 N12 105.1(4) . . ?
N10 C11 C10 120.3(4) . . ?
N10 C11 C12 107.3(4) . . ?
C12 C11 C10 132.4(4) . . ?
N11 N12 C12 112.2(4) . . ?
N11 N12 C13 119.7(4) . . ?
C12 N12 C13 128.0(4) . . ?
C11 C12 H12 127.8 . . ?
N12 C12 C11 104.5(4) . . ?
N12 C12 H12 127.8 . . ?
N12 C13 H13A 109.3 . . ?
N12 C13 H13B 109.3 . . ?
N12 C13 C14 111.6(4) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
F10 C15 C14 119.7(4) . . ?
F10 C15 C16 118.4(4) . . ?
C16 C15 C14 121.9(5) . . ?
C15 C14 C13 121.8(4) . . ?
C19 C14 C13 122.1(4) . . ?
C19 C14 C15 116.1(4) . . ?
F12 C17 C16 120.6(5) . . ?
F12 C17 C18 120.7(5) . . ?
C16 C17 C18 118.6(5) . . ?
F11 C16 C15 120.0(5) . . ?
F11 C16 C17 119.1(5) . . ?
C17 C16 C15 121.0(5) . . ?
F13 C18 C17 119.2(5) . . ?
F13 C18 C19 120.8(5) . . ?
C17 C18 C19 120.0(5) . . ?
C14 C19 C18 122.4(5) . . ?
F14 C19 C14 119.6(4) . . ?
F14 C19 C18 118.0(5) . . ?
N21 N20 Fe1 135.3(3) . . ?
N21 N20 C21 109.6(4) . . ?
C21 N20 Fe1 113.8(3) . . ?
N1 C20 H20A 110.3 . . ?
N1 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 N1 107.1(4) . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
N20 N21 N22 106.0(4) . . ?
N20 C21 C20 117.0(4) . . ?
N20 C21 C22 108.6(4) . . ?
C22 C21 C20 134.4(4) . . ?
N21 N22 C22 111.7(4) . . ?
N21 N22 C23 120.0(4) . . ?
C22 N22 C23 128.1(4) . . ?
C21 C22 H22 127.9 . . ?
N22 C22 C21 104.2(4) . . ?
N22 C22 H22 127.9 . . ?
N31 N30 C31 109.0(4) . . ?
N1 C30 H30A 108.6 . . ?
N1 C30 H30B 108.6 . . ?
N1 C30 C31 114.7(4) . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C24 C29 C28 121.7(5) . . ?
F24 C29 C28 117.1(5) . . ?
F24 C29 C24 121.2(5) . . ?
C27 C28 C29 119.4(5) . . ?
F23 C28 C29 119.9(5) . . ?
F23 C28 C27 120.7(5) . . ?
F22 C27 C28 119.7(5) . . ?
F22 C27 C26 120.2(6) . . ?
C26 C27 C28 120.1(5) . . ?
F21 C26 C27 119.7(5) . . ?
F21 C26 C25 120.8(5) . . ?
C25 C26 C27 119.5(5) . . ?
F20 C25 C26 118.9(5) . . ?
F20 C25 C24 118.3(5) . . ?
C26 C25 C24 122.8(5) . . ?
C29 C24 C25 116.6(5) . . ?
C29 C24 C23 121.8(5) . . ?
C25 C24 C23 121.6(5) . . ?
N22 C23 C24 110.4(4) . . ?
N22 C23 H23A 109.6 . . ?
N22 C23 H23B 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N30 N31 N32 106.8(4) . . ?
N30 C31 C30 119.9(4) . . ?
N30 C31 C32 108.1(4) . . ?
C32 C31 C30 131.9(4) . . ?
N31 N32 C33 118.7(5) . . ?
N31 N32 C32 110.4(4) . . ?
C32 N32 C33 130.9(5) . . ?
N32 C33 H33A 109.8 . . ?
N32 C33 H33B 109.8 . . ?
N32 C33 C34 109.4(4) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C35 C34 C33 121.9(5) . . ?
C39 C34 C33 121.5(5) . . ?
C39 C34 C35 116.5(5) . . ?
F30 C35 C34 118.5(6) . . ?
F30 C35 C36 118.9(6) . . ?
C34 C35 C36 122.6(5) . . ?
F31 C36 C35 121.1(6) . . ?
F31 C36 C37 120.2(5) . . ?
C37 C36 C35 118.8(5) . . ?
F32 C37 C36 119.7(5) . . ?
F32 C37 C38 119.7(5) . . ?
C38 C37 C36 120.6(5) . . ?
F33 C38 C37 119.9(5) . . ?
F33 C38 C39 120.5(5) . . ?
C37 C38 C39 119.6(5) . . ?
C34 C39 C38 122.0(5) . . ?
F34 C39 C34 120.6(5) . . ?
F34 C39 C38 117.5(5) . . ?
F102 B100 F101 108.6(5) . . ?
F102 B100 F103 107.6(5) . . ?
F102 B100 F104 112.9(5) . . ?
F103 B100 F101 109.4(5) . . ?
F103 B100 F104 107.5(5) . . ?
F104 B100 F101 110.8(5) . . ?
C31 C32 H32 127.2 . . ?
N32 C32 C31 105.5(5) . . ?
N32 C32 H32 127.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.143(4) 3_676 y
Fe1 N1 2.143(4) . y
Fe1 N10 1.984(4) . y
Fe1 N10 1.984(4) 3_676 y
Fe1 N20 2.010(4) . y
Fe1 N20 2.011(4) 3_676 y
N1 C10 1.513(6) . ?
N1 C20 1.491(6) . ?
N1 C30 1.496(6) . ?
N10 N11 1.320(5) . ?
N10 C11 1.352(6) . ?
F10 C15 1.342(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.485(7) . ?
N11 N12 1.344(5) . ?
F11 C16 1.350(6) . ?
C11 C12 1.376(7) . ?
N12 C12 1.346(6) . ?
N12 C13 1.473(6) . ?
F12 C17 1.338(6) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.498(7) . ?
F13 C18 1.346(6) . ?
C15 C14 1.389(7) . ?
C15 C16 1.369(7) . ?
C14 C19 1.378(7) . ?
F14 C19 1.343(6) . ?
C17 C16 1.368(8) . ?
C17 C18 1.373(8) . ?
C18 C19 1.383(8) . ?
N20 N21 1.319(5) . ?
N20 C21 1.357(6) . ?
F20 C25 1.348(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.486(6) . ?
N21 N22 1.339(6) . ?
F21 C26 1.342(7) . ?
C21 C22 1.358(7) . ?
N22 C22 1.357(6) . ?
N22 C23 1.465(6) . ?
F22 C27 1.330(7) . ?
C22 H22 0.9500 . ?
N30 N31 1.323(6) . ?
N30 C31 1.334(6) . ?
F30 C35 1.346(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.507(6) . ?
C29 C28 1.384(8) . ?
C29 C24 1.378(7) . ?
C29 F24 1.335(6) . ?
C28 C27 1.374(9) . ?
C28 F23 1.339(6) . ?
C27 C26 1.367(9) . ?
C26 C25 1.361(8) . ?
C25 C24 1.383(7) . ?
C24 C23 1.498(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N31 N32 1.329(6) . ?
F31 C36 1.330(7) . ?
C31 C32 1.357(7) . ?
N32 C33 1.468(7) . ?
N32 C32 1.335(7) . ?
F32 C37 1.340(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.511(8) . ?
F33 C38 1.336(6) . ?
C34 C35 1.374(8) . ?
C34 C39 1.372(8) . ?
F34 C39 1.342(6) . ?
C35 C36 1.384(9) . ?
C36 C37 1.365(9) . ?
C37 C38 1.354(8) . ?
C38 C39 1.388(8) . ?
B100 F101 1.399(7) . ?
B100 F102 1.365(7) . ?
B100 F103 1.370(8) . ?
B100 F104 1.378(7) . ?
C32 H32 0.9500 . ?
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
Fe1 N1 C10 C11 -2.0(5) . . . . ?
Fe1 N1 C20 C21 -43.0(4) . . . . ?
Fe1 N1 C30 C31 -170.8(3) . . . . ?
Fe1 N10 N11 N12 178.8(3) . . . . ?
Fe1 N10 C11 C10 3.0(6) . . . . ?
Fe1 N10 C11 C12 -178.6(3) . . . . ?
Fe1 N20 N21 N22 -165.8(3) . . . . ?
Fe1 N20 C21 C20 -9.7(5) . . . . ?
Fe1 N20 C21 C22 168.6(3) . . . . ?
N1 C10 C11 N10 -0.4(6) . . . . ?
N1 C10 C11 C12 -178.4(5) . . . . ?
N1 C20 C21 N20 37.1(5) . . . . ?
N1 C20 C21 C22 -140.7(5) . . . . ?
N1 C30 C31 N30 93.6(5) . . . . ?
N1 C30 C31 C32 -89.4(6) . . . . ?
N10 N11 N12 C12 -0.6(5) . . . . ?
N10 N11 N12 C13 -178.9(4) . . . . ?
N10 C11 C12 N12 -0.6(5) . . . . ?
F10 C15 C14 C13 -2.3(7) . . . . ?
F10 C15 C14 C19 179.8(4) . . . . ?
F10 C15 C16 F11 0.5(8) . . . . ?
F10 C15 C16 C17 -179.8(5) . . . . ?
C10 N1 C20 C21 75.5(4) . . . . ?
C10 N1 C30 C31 65.0(5) . . . . ?
C10 C11 C12 N12 177.6(5) . . . . ?
N11 N10 C11 C10 -178.1(4) . . . . ?
N11 N10 C11 C12 0.2(5) . . . . ?
N11 N12 C12 C11 0.7(5) . . . . ?
N11 N12 C13 C14 97.1(5) . . . . ?
C11 N10 N11 N12 0.2(5) . . . . ?
N12 C13 C14 C15 103.6(5) . . . . ?
N12 C13 C14 C19 -78.7(6) . . . . ?
F12 C17 C16 F11 -0.5(8) . . . . ?
F12 C17 C16 C15 179.8(5) . . . . ?
F12 C17 C18 F13 0.5(8) . . . . ?
F12 C17 C18 C19 179.8(5) . . . . ?
C12 N12 C13 C14 -81.0(6) . . . . ?
C13 N12 C12 C11 178.9(4) . . . . ?
C13 C14 C19 F14 1.6(7) . . . . ?
C13 C14 C19 C18 -178.3(5) . . . . ?
F13 C18 C19 C14 -179.9(5) . . . . ?
F13 C18 C19 F14 0.2(8) . . . . ?
C15 C14 C19 F14 179.5(4) . . . . ?
C15 C14 C19 C18 -0.4(7) . . . . ?
C14 C15 C16 F11 -179.6(5) . . . . ?
C14 C15 C16 C17 0.1(8) . . . . ?
C17 C18 C19 C14 0.8(8) . . . . ?
C17 C18 C19 F14 -179.1(5) . . . . ?
C16 C15 C14 C13 177.8(5) . . . . ?
C16 C15 C14 C19 0.0(7) . . . . ?
C16 C17 C18 F13 180.0(5) . . . . ?
C16 C17 C18 C19 -0.8(8) . . . . ?
C18 C17 C16 F11 -179.9(5) . . . . ?
C18 C17 C16 C15 0.3(8) . . . . ?
N20 N21 N22 C22 1.0(5) . . . . ?
N20 N21 N22 C23 176.0(4) . . . . ?
N20 C21 C22 N22 0.7(5) . . . . ?
F20 C25 C24 C29 -179.8(5) . . . . ?
F20 C25 C24 C23 1.9(7) . . . . ?
C20 N1 C10 C11 -116.6(4) . . . . ?
C20 N1 C30 C31 -54.6(5) . . . . ?
C20 C21 C22 N22 178.6(5) . . . . ?
N21 N20 C21 C20 -178.5(4) . . . . ?
N21 N20 C21 C22 -0.1(5) . . . . ?
N21 N22 C22 C21 -1.0(5) . . . . ?
N21 N22 C23 C24 -121.9(5) . . . . ?
F21 C26 C25 F20 2.0(8) . . . . ?
F21 C26 C25 C24 -179.6(5) . . . . ?
C21 N20 N21 N22 -0.5(5) . . . . ?
F22 C27 C26 F21 -2.2(9) . . . . ?
F22 C27 C26 C25 178.2(6) . . . . ?
C22 N22 C23 C24 52.2(7) . . . . ?
N30 N31 N32 C33 -178.8(5) . . . . ?
N30 N31 N32 C32 1.0(6) . . . . ?
N30 C31 C32 N32 -0.2(6) . . . . ?
F30 C35 C36 F31 1.1(9) . . . . ?
F30 C35 C36 C37 -178.5(5) . . . . ?
C30 N1 C10 C11 123.9(4) . . . . ?
C30 N1 C20 C21 -165.0(4) . . . . ?
C30 C31 C32 N32 -177.5(5) . . . . ?
C29 C28 C27 F22 -178.4(6) . . . . ?
C29 C28 C27 C26 1.5(10) . . . . ?
C29 C24 C23 N22 -115.3(5) . . . . ?
C28 C29 C24 C25 -2.0(8) . . . . ?
C28 C29 C24 C23 176.3(5) . . . . ?
C28 C27 C26 F21 177.9(6) . . . . ?
C28 C27 C26 C25 -1.7(9) . . . . ?
C27 C26 C25 F20 -178.4(5) . . . . ?
C27 C26 C25 C24 0.0(9) . . . . ?
C26 C25 C24 C29 1.8(8) . . . . ?
C26 C25 C24 C23 -176.5(5) . . . . ?
C25 C24 C23 N22 62.9(6) . . . . ?
C24 C29 C28 C27 0.4(9) . . . . ?
C24 C29 C28 F23 -179.7(5) . . . . ?
F24 C29 C28 C27 -179.9(5) . . . . ?
F24 C29 C28 F23 0.0(8) . . . . ?
F24 C29 C24 C25 178.3(5) . . . . ?
F24 C29 C24 C23 -3.4(8) . . . . ?
C23 N22 C22 C21 -175.6(4) . . . . ?
F23 C28 C27 F22 1.7(10) . . . . ?
F23 C28 C27 C26 -178.4(6) . . . . ?
N31 N30 C31 C30 178.6(4) . . . . ?
N31 N30 C31 C32 0.9(6) . . . . ?
N31 N32 C33 C34 54.9(7) . . . . ?
N31 N32 C32 C31 -0.5(6) . . . . ?
F31 C36 C37 F32 -0.8(8) . . . . ?
F31 C36 C37 C38 179.3(5) . . . . ?
C31 N30 N31 N32 -1.2(6) . . . . ?
N32 C33 C34 C35 72.8(7) . . . . ?
N32 C33 C34 C39 -103.1(6) . . . . ?
F32 C37 C38 F33 1.2(7) . . . . ?
F32 C37 C38 C39 -179.0(4) . . . . ?
C33 N32 C32 C31 179.4(5) . . . . ?
C33 C34 C35 F30 3.1(8) . . . . ?
C33 C34 C35 C36 -175.8(5) . . . . ?
C33 C34 C39 F34 -3.7(8) . . . . ?
C33 C34 C39 C38 175.7(5) . . . . ?
F33 C38 C39 C34 179.6(5) . . . . ?
F33 C38 C39 F34 -1.0(7) . . . . ?
C34 C35 C36 F31 -179.9(5) . . . . ?
C34 C35 C36 C37 0.5(9) . . . . ?
C35 C34 C39 F34 -179.8(5) . . . . ?
C35 C34 C39 C38 -0.4(8) . . . . ?
C35 C36 C37 F32 178.9(5) . . . . ?
C35 C36 C37 C38 -1.1(8) . . . . ?
C36 C37 C38 F33 -178.9(5) . . . . ?
C36 C37 C38 C39 1.0(8) . . . . ?
C37 C38 C39 C34 -0.2(8) . . . . ?
C37 C38 C39 F34 179.2(5) . . . . ?
C39 C34 C35 F30 179.2(5) . . . . ?
C39 C34 C35 C36 0.3(8) . . . . ?
C32 N32 C33 C34 -125.0(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.220 0.405 0.584 66.8 17.9 '1 MeOH'
2 0.280 0.905 0.916 66.8 17.8 '1 MeOH'
3 0.720 0.095 0.084 66.8 17.9 '1 MeOH'
4 0.780 0.595 0.416 66.8 17.8 '1 MeOH'
