#------------------------------------------------------------------------------
#$Date: 2021-06-29 04:34:20 +0300 (Tue, 29 Jun 2021) $
#$Revision: 266758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563755.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_1563755
loop_
_publ_author_name
'Singh, Sandhya'
'Brooker, Sally'
_publ_section_title
;
 Correlations between ligand field \DO, spin crossover T1/2 and redox
 potential Epa in a family of five dinuclear helicates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01458G
_journal_year                    2021
_chemical_formula_moiety         'C72 H74 Fe2 N24 S6, 4(B F4)'
_chemical_formula_sum            'C72 H74 B4 F16 Fe2 N24 S6'
_chemical_formula_weight         1926.85
_chemical_name_common
'diiron(II) helicate of ditopic thiazole-triazole ligand'
_chemical_name_systematic
'Iron(II) helicate of 1,3-Bis(4-isobutyl-5-(thiazol-4-yl)-4H-1,2,4-triazol-3-yl)benzene'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-02-05 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.743(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1754(4)
_cell_length_b                   25.7678(7)
_cell_length_c                   29.1091(9)
_cell_measurement_reflns_used    11298
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.1740
_cell_measurement_theta_min      3.9070
_cell_volume                     9848.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -125.00 -94.00   1.00   10.00    --  -42.04 -88.00 -65.00   31
  2  ω      7.00 122.00   1.00   10.00    --   42.04  19.00-180.00  115
  3  ω     23.00  69.00   1.00   10.00    --   42.04-125.00  30.00   46
  4  ω     62.00  98.00   1.00   10.00    --   42.04  38.00-120.00   36
  5  ω     53.00 109.00   1.00   30.00    --  112.00-125.00  60.00   56
  6  ω    101.00 136.00   1.00   30.00    --  112.00 -77.00  30.00   35
  7  ω     37.00 110.00   1.00   30.00    --  112.00 -95.00  90.00   73
  8  ω     95.00 176.00   1.00   30.00    --  112.00 125.00  90.00   81
  9  ω    109.00 154.00   1.00   30.00    --  112.00 125.00  60.00   45
 10  ω     35.00  86.00   1.00   30.00    --  112.00 -95.00  60.00   51
 11  ω     87.00 176.00   1.00   30.00    --  112.00  45.00-180.00   89
 12  ω    102.00 153.00   1.00   30.00    --  112.00 125.00 120.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20758
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.597
_diffrn_reflns_theta_min         3.754
_exptl_absorpt_coefficient_mu    4.249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             3944
_exptl_crystal_preparation
'Magnetic properties,redox, ligand field strength, UV-Visible spectra, Evans method NMR, DOSY NMR'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeCN by diethylether ether vapour diffusion'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.241
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0914
_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)+(0.1750P)²+26.8188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9167
_reflns_number_total             10075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01458g2.cif
_cod_data_source_block           ss376
_cod_database_code               1563755
_shelx_shelxl_version_number     2016/6
_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_max   0.920
_shelx_estimated_absorpt_t_min   0.701
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F22(0.6) F23(0.6) F24(0.6) F25(0.4) F26(0.4) F27(0.4)
3.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C29(H29A,H29B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C11(H11), C12(H12), C13(H13), C15(H15), C23(H23), C24(H24),
 C25(H25), C26(H26), C35(H35), C36(H36), C37(H37)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.54037(4) 0.35207(2) 0.08121(2) 0.02794(19) Uani 1 1 d . . . . .
S1 S 0.33420(9) 0.43165(4) -0.02731(4) 0.0441(3) Uani 1 1 d . . . . .
S2 S 0.46944(14) 0.20796(5) 0.50642(5) 0.0674(5) Uani 1 1 d . . . . .
S3 S 0.80854(8) 0.41693(5) 0.01280(4) 0.0446(3) Uani 1 1 d . . . . .
N1 N 0.4394(3) 0.38459(12) 0.03622(11) 0.0321(6) Uani 1 1 d . . . . .
N2 N 0.4170(2) 0.33096(11) 0.10751(10) 0.0284(6) Uani 1 1 d . . . . .
N3 N 0.3977(2) 0.30456(12) 0.14659(10) 0.0306(6) Uani 1 1 d . . . . .
N4 N 0.2527(2) 0.33262(13) 0.11115(11) 0.0326(7) Uani 1 1 d . . . . .
N5 N 0.3769(2) 0.31102(12) 0.37422(10) 0.0301(6) Uani 1 1 d . . . . .
N6 N 0.3329(2) 0.32043(13) 0.33070(10) 0.0322(7) Uani 1 1 d . . . . .
N7 N 0.3216(2) 0.23652(13) 0.34663(11) 0.0327(7) Uani 1 1 d . . . . .
N8 N 0.4546(3) 0.28663(13) 0.45342(11) 0.0348(7) Uani 1 1 d . . . . .
N9 N 0.6585(2) 0.38452(13) 0.05489(11) 0.0321(6) Uani 1 1 d . . . . .
N10 N 0.5538(2) 0.41303(11) 0.11983(10) 0.0258(6) Uani 1 1 d . . . . .
N11 N 0.5031(2) 0.43162(11) 0.15564(10) 0.0280(6) Uani 1 1 d . . . . .
N12 N 0.6400(2) 0.48026(12) 0.14733(11) 0.0300(6) Uani 1 1 d . . . . .
C1 C 0.4475(4) 0.41204(15) -0.00067(14) 0.0384(9) Uani 1 1 d . . . . .
H1 H 0.509891 0.420283 -0.011590 0.046 Uiso 1 1 calc R . . . .
C2 C 0.2705(3) 0.40173(16) 0.01401(14) 0.0396(9) Uani 1 1 d . . . . .
H2 H 0.200151 0.401446 0.015032 0.048 Uiso 1 1 calc R . . . .
C3 C 0.3384(3) 0.37829(14) 0.04531(13) 0.0334(8) Uani 1 1 d . . . . .
C4 C 0.3302(3) 0.34788(13) 0.08677(13) 0.0298(7) Uani 1 1 d . . . . .
C5 C 0.1443(4) 0.3469(2) 0.10224(17) 0.0538(13) Uani 1 1 d . . . . .
C6 C 0.1061(7) 0.3803(4) 0.1352(3) 0.095(2) Uiso 1 1 d . . . . .
H6 H 0.121797 0.367183 0.166574 0.114 Uiso 1 1 calc R . . . .
C7 C -0.0108(12) 0.3886(7) 0.1245(6) 0.164(6) Uiso 1 1 d . . . . .
H7A H -0.022760 0.409952 0.097565 0.246 Uiso 1 1 calc GR . . . .
H7B H -0.038132 0.405398 0.150244 0.246 Uiso 1 1 calc GR . . . .
H7C H -0.043560 0.355635 0.119156 0.246 Uiso 1 1 calc GR . . . .
C8 C 0.1569(9) 0.4280(5) 0.1284(4) 0.117(3) Uiso 1 1 d . . . . .
H8A H 0.206643 0.423110 0.106485 0.176 Uiso 1 1 calc GR . . . .
H8B H 0.190213 0.439585 0.157180 0.176 Uiso 1 1 calc GR . . . .
H8C H 0.108259 0.453632 0.116975 0.176 Uiso 1 1 calc GR . . . .
C9 C 0.2985(3) 0.30617(15) 0.14846(12) 0.0318(7) Uani 1 1 d . . . . .
C10 C 0.2472(3) 0.28307(17) 0.18655(13) 0.0366(8) Uani 1 1 d . . . . .
C11 C 0.1596(4) 0.2532(2) 0.17942(15) 0.0551(13) Uani 1 1 d . . . . .
H11 H 0.129404 0.248267 0.149727 0.066 Uiso 1 1 calc R . . . .
C12 C 0.1175(4) 0.2309(3) 0.21652(18) 0.0691(19) Uani 1 1 d . . . . .
H12 H 0.058943 0.210844 0.211607 0.083 Uiso 1 1 calc R . . . .
C13 C 0.1612(4) 0.2381(3) 0.26102(16) 0.0595(15) Uani 1 1 d . . . . .
H13 H 0.131468 0.223610 0.285913 0.071 Uiso 1 1 calc R . . . .
C14 C 0.2502(3) 0.26731(18) 0.26808(14) 0.0408(9) Uani 1 1 d . . . . .
C15 C 0.2925(3) 0.28998(15) 0.23143(12) 0.0320(7) Uani 1 1 d . . . . .
H15 H 0.351233 0.309913 0.236398 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3001(3) 0.27506(17) 0.31503(13) 0.0355(8) Uani 1 1 d . . . . .
C17 C 0.3119(3) 0.17985(17) 0.33971(14) 0.0390(9) Uani 1 1 d . . . . .
H17A H 0.241934 0.171619 0.329241 0.047 Uiso 1 1 calc R . . . .
H17B H 0.327949 0.162399 0.368936 0.047 Uiso 1 1 calc R . . . .
C18 C 0.3821(4) 0.1596(2) 0.30465(15) 0.0463(10) Uani 1 1 d . . . . .
H18 H 0.365046 0.177371 0.275257 0.056 Uiso 1 1 calc R . . . .
C19 C 0.3598(5) 0.1020(2) 0.29802(18) 0.0551(12) Uani 1 1 d . . . . .
H19A H 0.371678 0.084424 0.327036 0.083 Uiso 1 1 calc GR . . . .
H19B H 0.403568 0.087870 0.276421 0.083 Uiso 1 1 calc GR . . . .
H19C H 0.289989 0.097462 0.286436 0.083 Uiso 1 1 calc GR . . . .
C20 C 0.4931(4) 0.1700(2) 0.31979(18) 0.0538(11) Uani 1 1 d . . . . .
H20A H 0.504698 0.206759 0.321313 0.081 Uiso 1 1 calc GR . . . .
H20B H 0.535287 0.154849 0.297995 0.081 Uiso 1 1 calc GR . . . .
H20C H 0.509691 0.154949 0.349640 0.081 Uiso 1 1 calc GR . . . .
C21 C 0.3703(3) 0.26124(15) 0.38318(12) 0.0319(7) Uani 1 1 d . . . . .
C22 C 0.4119(3) 0.24424(16) 0.42842(13) 0.0372(8) Uani 1 1 d . . . . .
C23 C 0.4174(5) 0.19858(18) 0.45108(16) 0.0545(13) Uani 1 1 d . . . . .
H23 H 0.396186 0.166785 0.438586 0.065 Uiso 1 1 calc R . . . .
C24 C 0.4865(4) 0.27222(17) 0.49523(15) 0.0470(11) Uani 1 1 d . . . . .
H24 H 0.515994 0.295153 0.517097 0.056 Uiso 1 1 calc R . . . .
C25 C 0.7115(3) 0.37467(19) 0.01938(14) 0.0417(9) Uani 1 1 d . . . . .
H25 H 0.697043 0.346878 -0.000463 0.050 Uiso 1 1 calc R . . . .
C26 C 0.7778(3) 0.45045(17) 0.06030(14) 0.0358(8) Uani 1 1 d . . . . .
H26 H 0.812265 0.479577 0.072273 0.043 Uiso 1 1 calc R . . . .
C27 C 0.6965(3) 0.42873(14) 0.07799(12) 0.0297(7) Uani 1 1 d . . . . .
C28 C 0.6344(3) 0.44211(14) 0.11509(12) 0.0286(7) Uani 1 1 d . . . . .
C29 C 0.7306(3) 0.51298(17) 0.15934(16) 0.0415(9) Uani 1 1 d . . . . .
H29A H 0.713454 0.539763 0.180808 0.050 Uiso 1 1 calc R . . . .
H29B H 0.750820 0.529866 0.131748 0.050 Uiso 1 1 calc R . . . .
C30 C 0.8191(4) 0.4809(2) 0.18093(17) 0.0517(12) Uani 1 1 d . . . . .
H30 H 0.833677 0.453094 0.159448 0.062 Uiso 1 1 calc R . . . .
C31 C 0.7933(5) 0.4565(3) 0.2258(2) 0.0739(18) Uani 1 1 d . . . . .
H31A H 0.777203 0.483275 0.246938 0.111 Uiso 1 1 calc GR . . . .
H31B H 0.850617 0.436907 0.238778 0.111 Uiso 1 1 calc GR . . . .
H31C H 0.735732 0.433917 0.220060 0.111 Uiso 1 1 calc GR . . . .
C32 C 0.9128(5) 0.5157(3) 0.1880(2) 0.074(2) Uani 1 1 d . . . . .
H32A H 0.936059 0.524584 0.158633 0.111 Uiso 1 1 calc GR . . . .
H32B H 0.965873 0.497643 0.206125 0.111 Uiso 1 1 calc GR . . . .
H32C H 0.895489 0.546784 0.203797 0.111 Uiso 1 1 calc GR . . . .
C33 C 0.5566(3) 0.47200(13) 0.17182(12) 0.0283(7) Uani 1 1 d . . . . .
C34 C 0.5287(3) 0.50245(14) 0.21176(13) 0.0312(7) Uani 1 1 d . . . . .
C35 C 0.5281(4) 0.55701(15) 0.21150(15) 0.0418(9) Uani 1 1 d . . . . .
H35 H 0.546194 0.575248 0.185855 0.050 Uiso 1 1 calc R . . . .
C36 C 0.500000 0.5832(2) 0.250000 0.0514(17) Uani 1 2 d S T P . .
H36 H 0.500001 0.619254 0.250001 0.062 Uiso 1 2 calc RS T P . .
C37 C 0.500000 0.47570(18) 0.250000 0.0287(10) Uani 1 2 d S T P . .
H37 H 0.500001 0.439610 0.250000 0.034 Uiso 1 2 calc RS T P . .
F11 F 0.0343(2) 0.40615(13) -0.01706(10) 0.0550(7) Uani 1 1 d . . . . .
F12 F -0.0556(2) 0.41673(13) -0.08548(11) 0.0590(8) Uani 1 1 d . . . . .
F13 F 0.0103(5) 0.48725(18) -0.04965(19) 0.1115(18) Uani 1 1 d . . . . .
F14 F 0.1145(3) 0.4320(2) -0.07941(15) 0.0872(13) Uani 1 1 d . . . . .
B1 B 0.0250(4) 0.4353(2) -0.0581(2) 0.0501(12) Uani 1 1 d . . . . .
F21 F 0.4368(2) 0.33503(15) 0.65064(10) 0.0609(8) Uani 1 1 d . . . . .
F22 F 0.4779(13) 0.2696(5) 0.6013(4) 0.131(7) Uani 0.6 1 d . . . A 1
F23 F 0.3484(9) 0.3243(8) 0.5811(5) 0.077(3) Uani 0.6 1 d . . . A 1
F24 F 0.5064(15) 0.3462(6) 0.5856(4) 0.160(7) Uani 0.6 1 d . . . A 1
F25 F 0.4233(14) 0.2638(5) 0.6212(5) 0.093(5) Uani 0.4 1 d . . . A 2
F26 F 0.381(2) 0.3386(13) 0.5767(9) 0.153(15) Uani 0.4 1 d . . . A 2
F27 F 0.5358(8) 0.3089(8) 0.5930(3) 0.080(4) Uani 0.4 1 d . . . A 2
B2 B 0.4399(5) 0.3167(3) 0.6081(2) 0.0571(14) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 N9 94.17(13) . . ?
N2 Fe1 N1 80.74(13) . . ?
N2 Fe1 N5 91.49(13) . 2_655 ?
N2 Fe1 N8 91.55(14) . 2_655 ?
N2 Fe1 N9 171.28(13) . . ?
N5 Fe1 N1 170.50(14) 2_655 . ?
N5 Fe1 N8 80.47(13) 2_655 2_655 ?
N5 Fe1 N9 94.19(13) 2_655 . ?
N8 Fe1 N1 94.21(13) 2_655 . ?
N8 Fe1 N9 95.91(15) 2_655 . ?
N10 Fe1 N1 93.74(12) . . ?
N10 Fe1 N2 92.17(13) . . ?
N10 Fe1 N5 92.00(12) . 2_655 ?
N10 Fe1 N8 171.68(13) . 2_655 ?
N10 Fe1 N9 81.04(13) . . ?
C1 S1 C2 90.5(2) . . ?
C24 S2 C23 90.3(2) . . ?
C25 S3 C26 90.1(2) . . ?
C1 N1 Fe1 133.0(3) . . ?
C1 N1 C3 111.6(3) . . ?
C3 N1 Fe1 115.4(2) . . ?
N3 N2 Fe1 133.6(2) . . ?
C4 N2 Fe1 116.8(3) . . ?
C4 N2 N3 109.3(3) . . ?
C9 N3 N2 105.8(3) . . ?
C4 N4 C5 126.7(3) . . ?
C4 N4 C9 104.9(3) . . ?
C9 N4 C5 128.0(4) . . ?
N6 N5 Fe1 133.9(2) . 2_655 ?
C21 N5 Fe1 116.3(2) . 2_655 ?
C21 N5 N6 109.0(3) . . ?
C16 N6 N5 105.4(3) . . ?
C16 N7 C17 127.9(3) . . ?
C21 N7 C16 104.2(3) . . ?
C21 N7 C17 127.0(3) . . ?
C22 N8 Fe1 115.5(3) . 2_655 ?
C24 N8 Fe1 134.3(3) . 2_655 ?
C24 N8 C22 110.2(3) . . ?
C25 N9 Fe1 135.0(3) . . ?
C25 N9 C27 110.1(4) . . ?
C27 N9 Fe1 114.9(2) . . ?
N11 N10 Fe1 134.4(2) . . ?
C28 N10 Fe1 116.0(2) . . ?
C28 N10 N11 109.2(3) . . ?
C33 N11 N10 105.5(3) . . ?
C28 N12 C29 124.9(3) . . ?
C28 N12 C33 104.3(3) . . ?
C33 N12 C29 129.0(3) . . ?
S1 C1 H1 122.9 . . ?
N1 C1 S1 114.2(3) . . ?
N1 C1 H1 122.9 . . ?
S1 C2 H2 125.1 . . ?
C3 C2 S1 109.7(3) . . ?
C3 C2 H2 125.1 . . ?
N1 C3 C4 111.1(3) . . ?
C2 C3 N1 114.0(4) . . ?
C2 C3 C4 134.8(4) . . ?
N2 C4 N4 109.1(3) . . ?
N2 C4 C3 115.9(4) . . ?
N4 C4 C3 135.0(3) . . ?
C6 C5 N4 115.2(5) . . ?
C5 C6 H6 111.2 . . ?
C5 C6 C7 110.5(9) . . ?
C5 C6 C8 103.6(8) . . ?
C7 C6 H6 111.2 . . ?
C8 C6 H6 111.2 . . ?
C8 C6 C7 108.8(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 N4 110.8(3) . . ?
N3 C9 C10 122.7(3) . . ?
N4 C9 C10 126.5(4) . . ?
C11 C10 C9 122.7(3) . . ?
C11 C10 C15 119.6(4) . . ?
C15 C10 C9 117.6(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C16 120.8(4) . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 C16 118.8(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
N6 C16 N7 111.6(3) . . ?
N6 C16 C14 123.3(4) . . ?
N7 C16 C14 125.1(4) . . ?
N7 C17 H17A 109.2 . . ?
N7 C17 H17B 109.2 . . ?
N7 C17 C18 112.2(3) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18 108.5 . . ?
C19 C18 C17 107.3(4) . . ?
C19 C18 H18 108.5 . . ?
C20 C18 C17 111.7(4) . . ?
C20 C18 H18 108.5 . . ?
C20 C18 C19 112.4(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 N7 109.8(3) . . ?
N5 C21 C22 116.6(3) . . ?
N7 C21 C22 133.6(4) . . ?
N8 C22 C21 109.9(3) . . ?
C23 C22 N8 115.0(3) . . ?
C23 C22 C21 135.1(4) . . ?
S2 C23 H23 125.1 . . ?
C22 C23 S2 109.7(3) . . ?
C22 C23 H23 125.1 . . ?
S2 C24 H24 122.7 . . ?
N8 C24 S2 114.6(3) . . ?
N8 C24 H24 122.7 . . ?
S3 C25 H25 122.7 . . ?
N9 C25 S3 114.6(3) . . ?
N9 C25 H25 122.7 . . ?
S3 C26 H26 124.8 . . ?
C27 C26 S3 110.4(3) . . ?
C27 C26 H26 124.8 . . ?
N9 C27 C28 110.6(3) . . ?
C26 C27 N9 114.8(3) . . ?
C26 C27 C28 134.5(4) . . ?
N10 C28 N12 109.7(3) . . ?
N10 C28 C27 116.9(3) . . ?
N12 C28 C27 133.3(3) . . ?
N12 C29 H29A 109.4 . . ?
N12 C29 H29B 109.4 . . ?
N12 C29 C30 111.3(4) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30 108.5 . . ?
C29 C30 C32 108.7(5) . . ?
C31 C30 C29 111.2(4) . . ?
C31 C30 H30 108.5 . . ?
C31 C30 C32 111.4(5) . . ?
C32 C30 H30 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 N12 111.3(3) . . ?
N11 C33 C34 122.7(3) . . ?
N12 C33 C34 126.0(3) . . ?
C35 C34 C33 122.0(3) . . ?
C37 C34 C33 118.1(3) . . ?
C37 C34 C35 119.9(4) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C35 121.7(5) . 2_655 ?
C35 C36 H36 119.1 . . ?
C35 C36 H36 119.1 2_655 . ?
C34 C37 C34 120.5(4) 2_655 . ?
C34 C37 H37 119.8 2_655 . ?
C34 C37 H37 119.8 . . ?
F12 B1 F11 108.6(4) . . ?
F12 B1 F13 109.3(5) . . ?
F12 B1 F14 111.7(5) . . ?
F13 B1 F11 111.8(5) . . ?
F13 B1 F14 106.1(5) . . ?
F14 B1 F11 109.4(5) . . ?
F21 B2 F22 120.1(7) . . ?
F21 B2 F23 112.5(8) . . ?
F21 B2 F24 108.7(7) . . ?
F21 B2 F25 94.1(7) . . ?
F21 B2 F27 116.5(7) . . ?
F22 B2 F23 111.1(11) . . ?
F22 B2 F24 99.9(12) . . ?
F24 B2 F23 102.2(12) . . ?
F26 B2 F21 116.4(12) . . ?
F26 B2 F25 120.8(19) . . ?
F26 B2 F27 110.7(16) . . ?
F27 B2 F25 96.2(9) . . ?
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 1.975(3) . ?
Fe1 N2 1.932(3) . ?
Fe1 N5 1.938(3) 2_655 ?
Fe1 N8 1.968(3) 2_655 ?
Fe1 N9 1.977(3) . ?
Fe1 N10 1.931(3) . ?
S1 C1 1.701(4) . ?
S1 C2 1.707(5) . ?
S2 C23 1.715(4) . ?
S2 C24 1.706(4) . ?
S3 C25 1.702(5) . ?
S3 C26 1.707(4) . ?
N1 C1 1.298(5) . ?
N1 C3 1.387(5) . ?
N2 N3 1.367(4) . ?
N2 C4 1.322(5) . ?
N3 C9 1.313(5) . ?
N4 C4 1.349(5) . ?
N4 C5 1.477(6) . ?
N4 C9 1.378(5) . ?
N5 N6 1.371(4) . ?
N5 C21 1.313(5) . ?
N6 C16 1.315(5) . ?
N7 C16 1.367(5) . ?
N7 C17 1.478(5) . ?
N7 C21 1.355(5) . ?
N8 C22 1.404(5) . ?
N8 C24 1.308(5) . ?
N9 C25 1.319(5) . ?
N9 C27 1.394(5) . ?
N10 N11 1.370(4) . ?
N10 C28 1.316(5) . ?
N11 C33 1.321(5) . ?
N12 C28 1.357(5) . ?
N12 C29 1.480(5) . ?
N12 C33 1.375(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.364(5) . ?
C3 C4 1.450(5) . ?
C5 C6 1.413(11) . ?
C6 H6 0.9800 . ?
C6 C7 1.561(18) . ?
C6 C8 1.422(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.472(5) . ?
C10 C11 1.388(6) . ?
C10 C15 1.402(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(6) . ?
C14 C15 1.374(6) . ?
C14 C16 1.480(5) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.525(6) . ?
C18 H18 0.9800 . ?
C18 C19 1.522(7) . ?
C18 C20 1.517(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.452(5) . ?
C22 C23 1.348(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.348(6) . ?
C27 C28 1.449(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.523(7) . ?
C30 H30 0.9800 . ?
C30 C31 1.512(8) . ?
C30 C32 1.526(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.474(5) . ?
C34 C35 1.406(5) . ?
C34 C37 1.388(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.384(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
F11 B1 1.407(7) . ?
F12 B1 1.361(6) . ?
F13 B1 1.378(8) . ?
F14 B1 1.380(8) . ?
F21 B2 1.330(7) . ?
F22 B2 1.335(11) . ?
F23 B2 1.398(14) . ?
F24 B2 1.367(11) . ?
F25 B2 1.438(17) . ?
F26 B2 1.28(3) . ?
F27 B2 1.386(14) . ?
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 -0.156 0.031 0.105 82 21 ' '
2 0.000 0.345 0.250 41 5 ' '
3 0.155 0.031 0.395 82 21 ' '
4 -0.156 0.969 0.605 82 21 ' '
5 0.000 0.655 0.750 41 5 ' '
6 0.155 0.969 0.895 83 21 ' '
7 0.250 0.750 0.500 192 45 ' '
8 0.250 0.250 1.000 192 45 ' '
9 0.167 0.904 0.294 9 0 ' '
10 0.166 0.096 0.794 9 0 ' '
11 0.344 0.531 0.105 82 21 ' '
12 0.344 0.469 0.605 82 21 ' '
13 0.250 0.750 0.000 10 1 ' '
14 0.250 0.250 0.500 10 1 ' '
15 0.333 0.404 0.206 9 0 ' '
16 0.333 0.596 0.706 8 0 ' '
17 0.500 0.845 0.250 41 5 ' '
18 0.500 0.155 0.750 41 5 ' '
19 0.655 0.531 0.395 82 21 ' '
20 0.655 0.469 0.895 83 21 ' '
21 0.750 0.250 0.500 192 45 ' '
22 0.750 0.750 1.000 192 45 ' '
23 0.667 0.404 0.294 9 0 ' '
24 0.666 0.596 0.794 9 0 ' '
25 0.750 0.250 0.000 10 1 ' '
26 0.750 0.750 0.500 10 1 ' '
27 0.833 0.904 0.206 9 0 ' '
28 0.833 0.096 0.706 8 0 ' '
