#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:47:52 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706563.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_7706563
loop_
_publ_author_name
'Wang, Run-Guo'
'Meng, Yin-Shan'
'Gao, Fang-Fang'
'Gao, Wan-Qing'
'Liu, Chun-Hua'
'Li, Anyang'
'Liu, Tao'
'Zhu, Yuan-Yuan'
_publ_section_title
;
 Ligand symmetry significantly affects spin crossover behaviour in
 isomeric [Fe(pybox)₂]²⁺ complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3369
_journal_page_last               3378
_journal_paper_doi               10.1039/d0dt03978k
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_compound_source        no
_chemical_formula_moiety         'C46 H38 Fe N6 O4, 2(Cl O4)'
_chemical_formula_sum            'C47 H42 Cl2 Fe N6 O13'
_chemical_formula_weight         1025.61
_chemical_name_common            2(ClO4)-MeOH-153K
_chemical_name_systematic        2(ClO4)-MeOH-153K
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.389(2)
_cell_length_b                   12.886(3)
_cell_length_c                   30.629(6)
_cell_measurement_reflns_used    12210
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      1.3297
_cell_volume                     4495.1(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26929
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         2.478
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
A solvent mask was calculated and 88 electrons were 
found in a volume of 263Å³ in 1 void per unit cell. 
This is consistent with the presence of [CH4O] per Formula Unit, 
which account for 72 electrons per unit cell.
;
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 3491 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.051(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         10196
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0538
_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)+(0.0640P)²+1.6391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1377
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                9655
_reflns_number_total             10196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03978k2.cif
_cod_data_source_block           2045171
_cod_depositor_comments
'Adding full bibliography for 7706562--7706567.cif.'
_cod_original_cell_volume        4495.3(16)
_cod_database_code               7706563
_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.
;
_exptl_absorpt_special_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C18A-C22A \\sim C18B-C22B
 with sigma of 0.04
 O9A-O12A \\sim O9B-O11B
 with sigma of 0.04
 O12A-O11A \\sim O11B-O12B
 with sigma of 0.04
 O2-C16A \\sim O2-C16B
 with sigma of 0.02
 N3-C17A \\sim N3-C17B
 with sigma of 0.02
 O10A-O12A \\sim O10B-O11B
 with sigma of 0.04
 Cl2A-O12A \\sim Cl2B-O11B
 with sigma of 0.04
 C17A-C23A \\sim C17B-C23B
 with sigma of 0.04
 C20A-C22A \\sim C20B-C22B
 with sigma of 0.04
 C17A-C18A \\sim C17B-C18B
 with sigma of 0.02
 C18A-C19A \\sim C18B-C19B
 with sigma of 0.02
 C18A-C23A \\sim C18B-C23B
 with sigma of 0.02
 C16A-C17A \\sim C16B-C17B
 with sigma of 0.02
 C19A-C21A \\sim C19B-C21B
 with sigma of 0.04
 C20A-C21A \\sim C20B-C21B
 with sigma of 0.02
 C21A-C23A \\sim C21B-C23B
 with sigma of 0.04
 C21A-C22A \\sim C21B-C22B
 with sigma of 0.02
 C19A-C20A \\sim C19B-C20B
 with sigma of 0.02
 C22A-C23A \\sim C22B-C23B
 with sigma of 0.02
 C18A-C20A \\sim C18B-C20B
 with sigma of 0.04
 C19A-C23A \\sim C19B-C23B
 with sigma of 0.04
 O2-C17A \\sim O2-C17B
 with sigma of 0.04
 N3-C16A \\sim N3-C16B
 with sigma of 0.04
 N3-C18A \\sim N3-C18B
 with sigma of 0.04
 C16A-C18A \\sim C16B-C18B
 with sigma of 0.04
 C17A-C19A \\sim C17B-C19B
 with sigma of 0.04
 Cl2A-O10A \\sim Cl2B-O10B
 with sigma of 0.02
 O10A-O11A \\sim O10B-O12B
 with sigma of 0.04
 O9A-O11A \\sim O9B-O12B
 with sigma of 0.04
 Cl2A-O11A \\sim Cl2B-O12B
 with sigma of 0.04
 Cl2A-O9A \\sim Cl2B-O9B
 with sigma of 0.02
 O9A-O10A \\sim O9B-O10B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O11B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 O12B, Cl2B, O9B, O10B, O11B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O11B, Cl2B, O9B, O10B, O12B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C16B, C17B, C18B, C19B, C20B,
 C21B, C22B, C23B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C16B)=Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(C19B)=
 Sof(H19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22B)=
 Sof(C23B)=Sof(H23B)=1-FVAR(1)
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C19A)=
 Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=
 Sof(C23A)=Sof(H23A)=FVAR(1)
 Fixed Sof: Cl2A(0.75) O9A(0.75) O10A(0.75) O12A(0.75) O11A(0.75) Cl2B(0.25)
 O9B(0.25) O10B(0.25) O11B(0.25) O12B(0.25)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C17A(H17A), C30(H30), C40(H40), C17B(H17B)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16A(H16A,H16B), C31(H31A,H31B), C39(H39A,H39B), C16B(H16C,H16D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46), C19B(H19B), C20B(H20B), C21B(H21B),
 C22B(H22B), C23B(H23B)
6.d Fitted hexagon refined as free rotating group:
 C18A(C19A,C20A,C21A,C22A,C23A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Fe1 Fe 0.26373(4) 0.50712(4) 0.37252(2) 0.03145(14) Uani 1 1 d . . . . .
O1 O 0.1835(3) 0.7735(2) 0.43844(12) 0.0585(9) Uani 1 1 d . . . . .
O2 O 0.3151(3) 0.2363(2) 0.43881(11) 0.0536(8) Uani 1 1 d D . . . .
O3 O 0.5717(3) 0.5959(3) 0.31676(14) 0.0637(10) Uani 1 1 d . . . . .
O4 O -0.0132(3) 0.4180(3) 0.29830(13) 0.0602(9) Uani 1 1 d . . . . .
N1 N 0.2172(3) 0.6575(2) 0.38491(11) 0.0380(7) Uani 1 1 d . . . . .
N2 N 0.2508(2) 0.5052(2) 0.43560(11) 0.0357(7) Uani 1 1 d . . . . .
N3 N 0.3027(3) 0.3561(3) 0.38579(11) 0.0390(8) Uani 1 1 d D . . . .
N4 N 0.4306(3) 0.5543(2) 0.36496(13) 0.0423(8) Uani 1 1 d . . . . .
N5 N 0.2777(3) 0.5084(2) 0.30965(12) 0.0410(7) Uani 1 1 d . . . . .
N6 N 0.1042(3) 0.4595(3) 0.35516(12) 0.0412(8) Uani 1 1 d . . . . .
C1 C 0.0916(4) 0.7535(3) 0.33297(15) 0.0443(10) Uani 1 1 d . . . . .
C2 C -0.0175(4) 0.7843(4) 0.3483(2) 0.0614(14) Uani 1 1 d . . . . .
H2 H -0.024424 0.812464 0.376870 0.074 Uiso 1 1 calc R U . . .
C3 C -0.1157(6) 0.7743(5) 0.3226(3) 0.084(2) Uani 1 1 d . . . . .
H3 H -0.189542 0.798033 0.333036 0.100 Uiso 1 1 calc R U . . .
C4 C -0.1078(7) 0.7308(5) 0.2826(3) 0.098(3) Uani 1 1 d . . . . .
H4 H -0.176960 0.719504 0.265892 0.118 Uiso 1 1 calc R U . . .
C5 C -0.0001(8) 0.7028(4) 0.2658(2) 0.090(2) Uani 1 1 d . . . . .
H5 H 0.005355 0.674887 0.237199 0.108 Uiso 1 1 calc R U . . .
C6 C 0.1002(5) 0.7156(4) 0.29086(17) 0.0574(13) Uani 1 1 d . . . . .
H6 H 0.174817 0.698307 0.279099 0.069 Uiso 1 1 calc R U . . .
C7 C 0.2004(4) 0.7578(3) 0.36114(16) 0.0474(11) Uani 1 1 d . . . . .
H7 H 0.270266 0.770735 0.342110 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2008(6) 0.8362(4) 0.39875(19) 0.0690(16) Uani 1 1 d . . . . .
H8A H 0.276524 0.873883 0.399970 0.083 Uiso 1 1 calc R U . . .
H8B H 0.136516 0.887220 0.395263 0.083 Uiso 1 1 calc R U . . .
C9 C 0.2041(4) 0.6760(3) 0.42602(15) 0.0432(10) Uani 1 1 d . . . . .
C10 C 0.2198(4) 0.5915(3) 0.45736(13) 0.0396(9) Uani 1 1 d . . . . .
C11 C 0.2104(4) 0.5927(4) 0.50268(15) 0.0509(11) Uani 1 1 d . . . . .
H11 H 0.186968 0.653708 0.517731 0.061 Uiso 1 1 calc R U . . .
C12 C 0.2360(4) 0.5024(4) 0.52515(15) 0.0572(12) Uani 1 1 d . . . . .
H12 H 0.231077 0.501740 0.556110 0.069 Uiso 1 1 calc R U . . .
C13 C 0.2689(4) 0.4127(4) 0.50312(14) 0.0493(10) Uani 1 1 d . . . . .
H13 H 0.287127 0.350714 0.518492 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2742(4) 0.4169(3) 0.45771(14) 0.0395(9) Uani 1 1 d . . . . .
C15 C 0.3006(4) 0.3349(3) 0.42667(14) 0.0411(9) Uani 1 1 d . . . . .
C16A C 0.3101(9) 0.1765(7) 0.3973(3) 0.049(2) Uani 0.692(12) 1 d D . P A 1
H16A H 0.236033 0.136641 0.395420 0.059 Uiso 0.692(12) 1 calc R U P A 1
H16B H 0.376965 0.127640 0.395360 0.059 Uiso 0.692(12) 1 calc R U P A 1
C17A C 0.3167(10) 0.2583(7) 0.3604(3) 0.042(3) Uani 0.692(12) 1 d D . P A 1
H17A H 0.247668 0.249475 0.340577 0.050 Uiso 0.692(12) 1 calc R U P A 1
C18A C 0.4288(4) 0.2588(7) 0.33331(18) 0.036(2) Uani 0.692(12) 1 d DG . P A 1
C19A C 0.5359(5) 0.2397(6) 0.35352(15) 0.0444(16) Uani 0.692(12) 1 d DG . P A 1
H19A H 0.537983 0.218116 0.383174 0.053 Uiso 0.692(12) 1 calc R U P A 1
C20A C 0.6399(4) 0.2520(4) 0.3303(2) 0.0523(18) Uani 0.692(12) 1 d DG . P A 1
H20A H 0.713058 0.238898 0.344162 0.063 Uiso 0.692(12) 1 calc R U P A 1
C21A C 0.6368(4) 0.2835(5) 0.2870(2) 0.057(2) Uani 0.692(12) 1 d DG . P A 1
H21A H 0.707845 0.291959 0.271123 0.068 Uiso 0.692(12) 1 calc R U P A 1
C22A C 0.5297(6) 0.3027(5) 0.26675(15) 0.054(2) Uani 0.692(12) 1 d DG . P A 1
H22A H 0.527557 0.324238 0.237097 0.065 Uiso 0.692(12) 1 calc R U P A 1
C23A C 0.4257(4) 0.2904(5) 0.28992(17) 0.0429(17) Uani 0.692(12) 1 d DG . P A 1
H23A H 0.352479 0.303456 0.276108 0.051 Uiso 0.692(12) 1 calc R U P A 1
C24 C 0.5525(4) 0.5305(4) 0.43186(19) 0.0554(12) Uani 1 1 d . . . . .
C25 C 0.5957(5) 0.4299(5) 0.4266(2) 0.0712(17) Uani 1 1 d . . . . .
H25 H 0.610994 0.403317 0.398247 0.085 Uiso 1 1 calc R U . . .
C26 C 0.6161(7) 0.3692(6) 0.4631(3) 0.101(3) Uani 1 1 d . . . . .
H26 H 0.645500 0.300740 0.459649 0.121 Uiso 1 1 calc R U . . .
C27 C 0.5943(7) 0.4070(9) 0.5040(3) 0.109(3) Uani 1 1 d . . . . .
H27 H 0.607924 0.364094 0.528683 0.131 Uiso 1 1 calc R U . . .
C28 C 0.5532(6) 0.5057(9) 0.5098(3) 0.104(3) Uani 1 1 d . . . . .
H28 H 0.538439 0.531458 0.538311 0.125 Uiso 1 1 calc R U . . .
C29 C 0.5334(5) 0.5670(6) 0.4739(2) 0.0754(19) Uani 1 1 d . . . . .
H29 H 0.506136 0.636002 0.477947 0.090 Uiso 1 1 calc R U . . .
C30 C 0.5260(4) 0.5969(4) 0.39283(19) 0.0542(12) Uani 1 1 d . . . . .
H30 H 0.502590 0.667611 0.403110 0.065 Uiso 1 1 calc R U . . .
C31 C 0.6263(5) 0.6080(5) 0.3594(2) 0.0779(19) Uani 1 1 d . . . . .
H31A H 0.663940 0.676977 0.361959 0.093 Uiso 1 1 calc R U . . .
H31B H 0.686570 0.553806 0.364119 0.093 Uiso 1 1 calc R U . . .
C32 C 0.4634(4) 0.5622(3) 0.32504(18) 0.0512(12) Uani 1 1 d . . . . .
C33 C 0.3802(4) 0.5367(3) 0.29058(15) 0.0466(11) Uani 1 1 d . . . . .
C34 C 0.3920(6) 0.5386(4) 0.24555(17) 0.0621(15) Uani 1 1 d . . . . .
H34 H 0.464546 0.557728 0.232552 0.075 Uiso 1 1 calc R U . . .
C35 C 0.2974(6) 0.5125(4) 0.21993(17) 0.0653(15) Uani 1 1 d . . . . .
H35 H 0.304312 0.513835 0.189020 0.078 Uiso 1 1 calc R U . . .
C36 C 0.1907(5) 0.4838(4) 0.23940(16) 0.0579(13) Uani 1 1 d . . . . .
H36 H 0.124121 0.466219 0.222243 0.069 Uiso 1 1 calc R U . . .
C37 C 0.1862(4) 0.4820(3) 0.28459(14) 0.0451(10) Uani 1 1 d . . . . .
C38 C 0.0884(4) 0.4540(3) 0.31365(16) 0.0459(10) Uani 1 1 d . . . . .
C39 C -0.0849(5) 0.4036(5) 0.3374(2) 0.0680(15) Uani 1 1 d . . . . .
H39A H -0.123052 0.334558 0.337111 0.082 Uiso 1 1 calc R U . . .
H39B H -0.146529 0.457591 0.339164 0.082 Uiso 1 1 calc R U . . .
C40 C 0.0002(4) 0.4126(4) 0.37642(18) 0.0529(11) Uani 1 1 d . . . . .
H40 H 0.021278 0.341161 0.386496 0.064 Uiso 1 1 calc R U . . .
C41 C -0.0447(4) 0.4731(4) 0.41460(16) 0.0478(11) Uani 1 1 d . . . . .
C42 C -0.0796(4) 0.5760(4) 0.40924(17) 0.0529(12) Uani 1 1 d . . . . .
H42 H -0.075115 0.607194 0.381183 0.063 Uiso 1 1 calc R U . . .
C43 C -0.1204(5) 0.6331(5) 0.44404(19) 0.0680(15) Uani 1 1 d . . . . .
H43 H -0.144828 0.702810 0.439735 0.082 Uiso 1 1 calc R U . . .
C44 C -0.1261(6) 0.5898(6) 0.4850(2) 0.0781(18) Uani 1 1 d . . . . .
H44 H -0.154106 0.629405 0.508977 0.094 Uiso 1 1 calc R U . . .
C45 C -0.0909(6) 0.4888(7) 0.4910(2) 0.085(2) Uani 1 1 d . . . . .
H45 H -0.093948 0.459060 0.519328 0.102 Uiso 1 1 calc R U . . .
C46 C -0.0509(5) 0.4300(5) 0.4562(2) 0.0714(17) Uani 1 1 d . . . . .
H46 H -0.027718 0.359978 0.460775 0.086 Uiso 1 1 calc R U . . .
Cl1 Cl 0.53866(14) 0.89153(10) 0.38055(5) 0.0628(4) Uani 1 1 d . . . . .
O5 O 0.4867(7) 0.8588(6) 0.41965(15) 0.131(2) Uani 1 1 d . . . . .
O6 O 0.6593(5) 0.8655(5) 0.3825(2) 0.124(2) Uani 1 1 d . . . . .
O7 O 0.4873(5) 0.8337(5) 0.34649(15) 0.0971(16) Uani 1 1 d . . . . .
O8 O 0.5293(7) 0.9964(3) 0.3738(3) 0.174(4) Uani 1 1 d . . . . .
Cl2A Cl -0.0634(4) 0.1190(3) 0.37628(19) 0.0679(15) Uani 0.75 1 d D . P B 1
O9A O 0.0555(7) 0.1465(8) 0.3859(4) 0.164(4) Uani 0.75 1 d D . P B 1
O10A O -0.1328(10) 0.1760(9) 0.4034(3) 0.101(4) Uani 0.75 1 d D . P B 1
O12A O -0.0775(9) 0.0120(4) 0.3854(3) 0.121(3) Uani 0.75 1 d D . P B 1
O11A O -0.0836(10) 0.1410(8) 0.33231(19) 0.125(3) Uani 0.75 1 d D . P B 1
C16B C 0.356(3) 0.1784(19) 0.4011(7) 0.087(11) Uani 0.308(12) 1 d D . P A 2
H16C H 0.313421 0.111844 0.397851 0.105 Uiso 0.308(12) 1 calc R U P A 2
H16D H 0.441406 0.164627 0.402674 0.105 Uiso 0.308(12) 1 calc R U P A 2
C17B C 0.326(3) 0.2545(16) 0.3635(7) 0.049(7) Uani 0.308(12) 1 d D . P A 2
H17B H 0.252646 0.230673 0.348627 0.059 Uiso 0.308(12) 1 calc R U P A 2
C18B C 0.4211(15) 0.270(2) 0.3296(6) 0.045(4) Uani 0.308(12) 1 d D . P A 2
C19B C 0.5396(15) 0.2593(19) 0.3367(6) 0.057(5) Uani 0.308(12) 1 d D . P A 2
H19B H 0.567087 0.242665 0.365147 0.068 Uiso 0.308(12) 1 calc R U P A 2
C20B C 0.6214(17) 0.273(2) 0.3025(7) 0.065(5) Uani 0.308(12) 1 d D . P A 2
H20B H 0.703715 0.266854 0.306866 0.078 Uiso 0.308(12) 1 calc R U P A 2
C21B C 0.5727(16) 0.2960(15) 0.2617(6) 0.054(4) Uani 0.308(12) 1 d D . P A 2
H21B H 0.624472 0.314295 0.238599 0.065 Uiso 0.308(12) 1 calc R U P A 2
C22B C 0.4529(15) 0.2937(11) 0.2528(6) 0.054(4) Uani 0.308(12) 1 d D . P A 2
H22B H 0.423615 0.304496 0.224152 0.064 Uiso 0.308(12) 1 calc R U P A 2
C23B C 0.3795(15) 0.2753(16) 0.2871(5) 0.048(4) Uani 0.308(12) 1 d D . P A 2
H23B H 0.297987 0.266088 0.281711 0.058 Uiso 0.308(12) 1 calc R U P A 2
Cl2B Cl -0.0508(12) 0.1095(10) 0.3766(6) 0.057(4) Uani 0.25 1 d D . P C 2
O9B O 0.023(2) 0.1761(14) 0.3490(6) 0.084(4) Uani 0.25 1 d D . P C 2
O10B O -0.081(3) 0.178(2) 0.4101(9) 0.090(8) Uani 0.25 1 d D . P C 2
O11B O 0.0281(19) 0.0397(16) 0.3882(7) 0.094(5) Uani 0.25 1 d D U P C 2
O12B O -0.147(2) 0.072(3) 0.3560(13) 0.192(12) Uani 0.25 1 d D . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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'
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 Fe1 N1 78.90(13) . . ?
N2 Fe1 N3 78.77(13) . . ?
N2 Fe1 N4 101.00(14) . . ?
N2 Fe1 N6 101.12(14) . . ?
N3 Fe1 N1 157.66(15) . . ?
N4 Fe1 N1 88.85(14) . . ?
N4 Fe1 N3 96.08(14) . . ?
N5 Fe1 N1 101.42(13) . . ?
N5 Fe1 N2 179.58(15) . . ?
N5 Fe1 N3 100.91(13) . . ?
N5 Fe1 N4 78.74(16) . . ?
N5 Fe1 N6 79.14(15) . . ?
N6 Fe1 N1 96.03(14) . . ?
N6 Fe1 N3 87.58(14) . . ?
N6 Fe1 N4 157.87(16) . . ?
C9 O1 C8 105.0(4) . . ?
C15 O2 C16A 104.5(4) . . ?
C15 O2 C16B 107.9(9) . . ?
C32 O3 C31 105.0(4) . . ?
C38 O4 C39 103.9(4) . . ?
C7 N1 Fe1 139.6(3) . . ?
C9 N1 Fe1 112.7(3) . . ?
C9 N1 C7 107.5(3) . . ?
C10 N2 Fe1 120.2(3) . . ?
C10 N2 C14 120.1(4) . . ?
C14 N2 Fe1 119.7(3) . . ?
C15 N3 Fe1 113.3(3) . . ?
C15 N3 C17A 109.3(5) . . ?
C15 N3 C17B 105.2(9) . . ?
C17A N3 Fe1 136.7(5) . . ?
C17B N3 Fe1 141.4(10) . . ?
C30 N4 Fe1 137.5(3) . . ?
C32 N4 Fe1 114.2(3) . . ?
C32 N4 C30 107.8(4) . . ?
C33 N5 Fe1 120.2(3) . . ?
C37 N5 Fe1 120.3(3) . . ?
C37 N5 C33 119.5(4) . . ?
C38 N6 Fe1 114.2(3) . . ?
C38 N6 C40 107.4(4) . . ?
C40 N6 Fe1 137.6(3) . . ?
C2 C1 C7 122.1(5) . . ?
C6 C1 C2 118.8(5) . . ?
C6 C1 C7 119.2(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(7) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.0(6) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N1 C7 C1 110.5(3) . . ?
N1 C7 H7 109.0 . . ?
N1 C7 C8 101.7(4) . . ?
C1 C7 H7 109.0 . . ?
C1 C7 C8 117.1(4) . . ?
C8 C7 H7 109.0 . . ?
O1 C8 C7 105.0(4) . . ?
O1 C8 H8A 110.8 . . ?
O1 C8 H8B 110.8 . . ?
C7 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.8 . . ?
O1 C9 C10 122.4(4) . . ?
N1 C9 O1 118.2(4) . . ?
N1 C9 C10 119.3(4) . . ?
N2 C10 C9 108.8(4) . . ?
N2 C10 C11 121.5(4) . . ?
C11 C10 C9 129.6(4) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 121.2 . . ?
C12 C13 C14 117.6(4) . . ?
C14 C13 H13 121.2 . . ?
N2 C14 C13 121.6(4) . . ?
N2 C14 C15 109.0(4) . . ?
C13 C14 C15 129.4(4) . . ?
O2 C15 C14 122.4(4) . . ?
N3 C15 O2 118.3(4) . . ?
N3 C15 C14 119.2(4) . . ?
O2 C16A H16A 110.6 . . ?
O2 C16A H16B 110.6 . . ?
O2 C16A C17A 105.7(7) . . ?
H16A C16A H16B 108.7 . . ?
C17A C16A H16A 110.6 . . ?
C17A C16A H16B 110.6 . . ?
N3 C17A C16A 100.9(7) . . ?
N3 C17A H17A 109.2 . . ?
N3 C17A C18A 111.7(8) . . ?
C16A C17A H17A 109.2 . . ?
C18A C17A C16A 116.2(8) . . ?
C18A C17A H17A 109.2 . . ?
C19A C18A C17A 119.5(6) . . ?
C19A C18A C23A 120.0 . . ?
C23A C18A C17A 120.1(6) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C18A C23A H23A 120.0 . . ?
C22A C23A C18A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C25 C24 C30 120.6(5) . . ?
C29 C24 C25 118.5(6) . . ?
C29 C24 C30 120.9(5) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(7) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(8) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(8) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(8) . . ?
C29 C28 H28 120.4 . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.5(7) . . ?
C28 C29 H29 119.3 . . ?
N4 C30 C24 113.2(4) . . ?
N4 C30 H30 108.8 . . ?
N4 C30 C31 101.2(4) . . ?
C24 C30 H30 108.8 . . ?
C24 C30 C31 115.7(4) . . ?
C31 C30 H30 108.8 . . ?
O3 C31 C30 105.7(4) . . ?
O3 C31 H31A 110.6 . . ?
O3 C31 H31B 110.6 . . ?
C30 C31 H31A 110.6 . . ?
C30 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
O3 C32 C33 122.6(5) . . ?
N4 C32 O3 118.5(5) . . ?
N4 C32 C33 118.9(4) . . ?
N5 C33 C32 108.0(4) . . ?
N5 C33 C34 121.1(5) . . ?
C34 C33 C32 130.9(5) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(5) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 121.3 . . ?
C37 C36 C35 117.5(5) . . ?
C37 C36 H36 121.3 . . ?
N5 C37 C36 122.7(5) . . ?
N5 C37 C38 107.8(4) . . ?
C36 C37 C38 129.6(5) . . ?
O4 C38 C37 122.0(4) . . ?
N6 C38 O4 119.4(5) . . ?
N6 C38 C37 118.6(4) . . ?
O4 C39 H39A 110.6 . . ?
O4 C39 H39B 110.6 . . ?
O4 C39 C40 105.9(4) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
N6 C40 C39 101.1(4) . . ?
N6 C40 H40 108.7 . . ?
N6 C40 C41 113.9(4) . . ?
C39 C40 H40 108.7 . . ?
C41 C40 C39 115.4(4) . . ?
C41 C40 H40 108.7 . . ?
C42 C41 C40 120.1(4) . . ?
C46 C41 C40 121.7(5) . . ?
C46 C41 C42 118.2(5) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(5) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(6) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(6) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.8(6) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.1(6) . . ?
C45 C46 H46 119.9 . . ?
O5 Cl1 O6 107.6(5) . . ?
O5 Cl1 O7 107.4(4) . . ?
O7 Cl1 O6 108.0(3) . . ?
O8 Cl1 O5 113.1(5) . . ?
O8 Cl1 O6 108.3(5) . . ?
O8 Cl1 O7 112.2(5) . . ?
O10A Cl2A O9A 106.8(7) . . ?
O10A Cl2A O12A 109.8(7) . . ?
O10A Cl2A O11A 112.6(8) . . ?
O12A Cl2A O9A 108.0(7) . . ?
O11A Cl2A O9A 107.7(7) . . ?
O11A Cl2A O12A 111.7(6) . . ?
O2 C16B H16C 111.5 . . ?
O2 C16B H16D 111.5 . . ?
O2 C16B C17B 101.3(14) . . ?
H16C C16B H16D 109.3 . . ?
C17B C16B H16C 111.5 . . ?
C17B C16B H16D 111.5 . . ?
N3 C17B C16B 104.6(16) . . ?
N3 C17B H17B 109.1 . . ?
N3 C17B C18B 109.0(17) . . ?
C16B C17B H17B 109.1 . . ?
C18B C17B C16B 116(2) . . ?
C18B C17B H17B 109.1 . . ?
C19B C18B C17B 125.6(18) . . ?
C19B C18B C23B 119.3(14) . . ?
C23B C18B C17B 113.9(17) . . ?
C18B C19B H19B 119.4 . . ?
C18B C19B C20B 121.2(16) . . ?
C20B C19B H19B 119.4 . . ?
C19B C20B H20B 122.4 . . ?
C21B C20B C19B 115.3(16) . . ?
C21B C20B H20B 122.4 . . ?
C20B C21B H21B 118.0 . . ?
C22B C21B C20B 123.9(17) . . ?
C22B C21B H21B 118.0 . . ?
C21B C22B H22B 121.4 . . ?
C23B C22B C21B 117.2(16) . . ?
C23B C22B H22B 121.4 . . ?
C18B C23B H23B 119.3 . . ?
C22B C23B C18B 121.4(16) . . ?
C22B C23B H23B 119.3 . . ?
O10B Cl2B O9B 101.1(16) . . ?
O11B Cl2B O9B 99.4(15) . . ?
O11B Cl2B O10B 114(2) . . ?
O11B Cl2B O12B 115(2) . . ?
O12B Cl2B O9B 114(2) . . ?
O12B Cl2B O10B 112(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 2.045(3) . ?
Fe1 N2 1.938(3) . ?
Fe1 N3 2.037(3) . ?
Fe1 N4 2.009(4) . ?
Fe1 N5 1.932(4) . ?
Fe1 N6 1.990(4) . ?
O1 C8 1.473(7) . ?
O1 C9 1.333(5) . ?
O2 C15 1.334(5) . ?
O2 C16A 1.487(10) . ?
O2 C16B 1.453(18) . ?
O3 C31 1.455(8) . ?
O3 C32 1.332(6) . ?
O4 C38 1.332(6) . ?
O4 C39 1.462(7) . ?
N1 C7 1.496(5) . ?
N1 C9 1.290(6) . ?
N2 C10 1.344(5) . ?
N2 C14 1.351(5) . ?
N3 C15 1.282(5) . ?
N3 C17A 1.490(10) . ?
N3 C17B 1.501(19) . ?
N4 C30 1.487(6) . ?
N4 C32 1.282(6) . ?
N5 C33 1.355(6) . ?
N5 C37 1.339(6) . ?
N6 C38 1.286(6) . ?
N6 C40 1.480(6) . ?
C1 C2 1.386(7) . ?
C1 C6 1.383(7) . ?
C1 C7 1.511(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.351(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(9) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.532(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.462(6) . ?
C10 C11 1.392(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(6) . ?
C14 C15 1.453(6) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.547(9) . ?
C17A H17A 1.0000 . ?
C17A C18A 1.522(9) . ?
C18A C19A 1.3900 . ?
C18A C23A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C24 C25 1.396(7) . ?
C24 C29 1.388(8) . ?
C24 C30 1.501(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(11) . ?
C29 H29 0.9500 . ?
C30 H30 1.0000 . ?
C30 C31 1.540(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.456(7) . ?
C33 C34 1.386(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.404(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(6) . ?
C37 C38 1.471(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.543(7) . ?
C40 H40 1.0000 . ?
C40 C41 1.496(7) . ?
C41 C42 1.395(7) . ?
C41 C46 1.392(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.374(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.374(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(10) . ?
C46 H46 0.9500 . ?
Cl1 O5 1.401(5) . ?
Cl1 O6 1.416(6) . ?
Cl1 O7 1.409(5) . ?
Cl1 O8 1.371(5) . ?
Cl2A O9A 1.431(9) . ?
Cl2A O10A 1.363(8) . ?
Cl2A O12A 1.415(7) . ?
Cl2A O11A 1.395(8) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.55(2) . ?
C17B H17B 1.0000 . ?
C17B C18B 1.512(19) . ?
C18B C19B 1.373(18) . ?
C18B C23B 1.389(18) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.414(19) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.40(2) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.390(18) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.362(17) . ?
C23B H23B 0.9500 . ?
Cl2B O9B 1.470(19) . ?
Cl2B O10B 1.395(19) . ?
Cl2B O11B 1.32(2) . ?
Cl2B O12B 1.35(2) . ?
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 C7 C1 71.2(5) . . . . ?
Fe1 N1 C7 C8 -163.7(4) . . . . ?
Fe1 N1 C9 O1 174.4(3) . . . . ?
Fe1 N1 C9 C10 -1.6(5) . . . . ?
Fe1 N2 C10 C9 -1.5(4) . . . . ?
Fe1 N2 C10 C11 -179.7(3) . . . . ?
Fe1 N2 C14 C13 178.4(3) . . . . ?
Fe1 N2 C14 C15 -3.0(4) . . . . ?
Fe1 N3 C15 O2 174.5(3) . . . . ?
Fe1 N3 C15 C14 -1.1(5) . . . . ?
Fe1 N3 C17A C16A -164.1(5) . . . . ?
Fe1 N3 C17A C18A 71.7(11) . . . . ?
Fe1 N3 C17B C16B 176.8(16) . . . . ?
Fe1 N3 C17B C18B 52(3) . . . . ?
Fe1 N4 C30 C24 54.1(6) . . . . ?
Fe1 N4 C30 C31 178.5(4) . . . . ?
Fe1 N4 C32 O3 178.0(3) . . . . ?
Fe1 N4 C32 C33 -0.3(5) . . . . ?
Fe1 N5 C33 C32 -0.3(4) . . . . ?
Fe1 N5 C33 C34 -179.7(3) . . . . ?
Fe1 N5 C37 C36 178.6(3) . . . . ?
Fe1 N5 C37 C38 -1.0(4) . . . . ?
Fe1 N6 C38 O4 176.6(3) . . . . ?
Fe1 N6 C38 C37 0.2(5) . . . . ?
Fe1 N6 C40 C39 179.2(4) . . . . ?
Fe1 N6 C40 C41 54.7(6) . . . . ?
O1 C9 C10 N2 -173.8(4) . . . . ?
O1 C9 C10 C11 4.2(8) . . . . ?
O2 C16A C17A N3 -9.9(9) . . . . ?
O2 C16A C17A C18A 111.2(9) . . . . ?
O2 C16B C17B N3 15(3) . . . . ?
O2 C16B C17B C18B 135(2) . . . . ?
O3 C32 C33 N5 -177.9(4) . . . . ?
O3 C32 C33 C34 1.5(7) . . . . ?
O4 C39 C40 N6 14.9(5) . . . . ?
O4 C39 C40 C41 138.3(4) . . . . ?
N1 C7 C8 O1 -15.5(5) . . . . ?
N1 C9 C10 N2 2.0(6) . . . . ?
N1 C9 C10 C11 180.0(5) . . . . ?
N2 C10 C11 C12 1.2(7) . . . . ?
N2 C14 C15 O2 -172.8(4) . . . . ?
N2 C14 C15 N3 2.5(6) . . . . ?
N3 C17A C18A C19A 77.9(8) . . . . ?
N3 C17A C18A C23A -94.5(9) . . . . ?
N3 C17B C18B C19B 90(3) . . . . ?
N3 C17B C18B C23B -103(2) . . . . ?
N4 C30 C31 O3 13.2(5) . . . . ?
N4 C32 C33 N5 0.4(5) . . . . ?
N4 C32 C33 C34 179.8(4) . . . . ?
N5 C33 C34 C35 0.7(6) . . . . ?
N5 C37 C38 O4 -175.8(4) . . . . ?
N5 C37 C38 N6 0.5(5) . . . . ?
N6 C40 C41 C42 58.3(6) . . . . ?
N6 C40 C41 C46 -120.4(5) . . . . ?
C1 C2 C3 C4 2.4(9) . . . . ?
C1 C7 C8 O1 105.1(5) . . . . ?
C2 C1 C6 C5 -4.0(7) . . . . ?
C2 C1 C7 N1 90.7(5) . . . . ?
C2 C1 C7 C8 -25.1(6) . . . . ?
C2 C3 C4 C5 -4.7(10) . . . . ?
C3 C4 C5 C6 2.5(10) . . . . ?
C4 C5 C6 C1 1.9(8) . . . . ?
C6 C1 C2 C3 1.9(7) . . . . ?
C6 C1 C7 N1 -87.8(5) . . . . ?
C6 C1 C7 C8 156.4(4) . . . . ?
C7 N1 C9 O1 -2.0(5) . . . . ?
C7 N1 C9 C10 -177.9(4) . . . . ?
C7 C1 C2 C3 -176.6(5) . . . . ?
C7 C1 C6 C5 174.5(4) . . . . ?
C8 O1 C9 N1 -8.7(6) . . . . ?
C8 O1 C9 C10 167.2(4) . . . . ?
C9 O1 C8 C7 14.9(6) . . . . ?
C9 N1 C7 C1 -114.0(4) . . . . ?
C9 N1 C7 C8 11.1(5) . . . . ?
C9 C10 C11 C12 -176.5(4) . . . . ?
C10 N2 C14 C13 -1.0(6) . . . . ?
C10 N2 C14 C15 177.7(3) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C12 C13 C14 N2 1.3(7) . . . . ?
C12 C13 C14 C15 -177.1(5) . . . . ?
C13 C14 C15 O2 5.8(8) . . . . ?
C13 C14 C15 N3 -178.9(5) . . . . ?
C14 N2 C10 C9 177.8(3) . . . . ?
C14 N2 C10 C11 -0.3(6) . . . . ?
C15 O2 C16A C17A 11.4(8) . . . . ?
C15 O2 C16B C17B -16(3) . . . . ?
C15 N3 C17A C16A 5.1(9) . . . . ?
C15 N3 C17A C18A -119.1(7) . . . . ?
C15 N3 C17B C16B -9(2) . . . . ?
C15 N3 C17B C18B -133.2(16) . . . . ?
C16A O2 C15 N3 -9.2(7) . . . . ?
C16A O2 C15 C14 166.2(5) . . . . ?
C16A C17A C18A C19A -37.2(11) . . . . ?
C16A C17A C18A C23A 150.4(7) . . . . ?
C17A N3 C15 O2 2.5(7) . . . . ?
C17A N3 C15 C14 -173.0(6) . . . . ?
C17A C18A C19A C20A -172.4(8) . . . . ?
C17A C18A C23A C22A 172.3(9) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C18A C23A C22A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C18A 0.0 . . . . ?
C23A C18A C19A C20A 0.0 . . . . ?
C24 C25 C26 C27 0.0(11) . . . . ?
C24 C30 C31 O3 135.9(4) . . . . ?
C25 C24 C29 C28 -1.7(8) . . . . ?
C25 C24 C30 N4 63.6(6) . . . . ?
C25 C24 C30 C31 -52.5(6) . . . . ?
C25 C26 C27 C28 -0.7(12) . . . . ?
C26 C27 C28 C29 0.2(12) . . . . ?
C27 C28 C29 C24 1.1(10) . . . . ?
C29 C24 C25 C26 1.2(8) . . . . ?
C29 C24 C30 N4 -115.7(5) . . . . ?
C29 C24 C30 C31 128.2(5) . . . . ?
C30 N4 C32 O3 5.2(5) . . . . ?
C30 N4 C32 C33 -173.1(4) . . . . ?
C30 C24 C25 C26 -178.1(6) . . . . ?
C30 C24 C29 C28 177.5(5) . . . . ?
C31 O3 C32 N4 3.9(6) . . . . ?
C31 O3 C32 C33 -177.8(4) . . . . ?
C32 O3 C31 C30 -10.8(5) . . . . ?
C32 N4 C30 C24 -135.6(4) . . . . ?
C32 N4 C30 C31 -11.2(5) . . . . ?
C32 C33 C34 C35 -178.6(4) . . . . ?
C33 N5 C37 C36 -1.1(6) . . . . ?
C33 N5 C37 C38 179.3(3) . . . . ?
C33 C34 C35 C36 -0.3(7) . . . . ?
C34 C35 C36 C37 -0.7(7) . . . . ?
C35 C36 C37 N5 1.4(6) . . . . ?
C35 C36 C37 C38 -179.0(4) . . . . ?
C36 C37 C38 O4 4.6(7) . . . . ?
C36 C37 C38 N6 -179.1(4) . . . . ?
C37 N5 C33 C32 179.4(3) . . . . ?
C37 N5 C33 C34 -0.1(6) . . . . ?
C38 O4 C39 C40 -12.7(5) . . . . ?
C38 N6 C40 C39 -12.0(5) . . . . ?
C38 N6 C40 C41 -136.5(4) . . . . ?
C39 O4 C38 N6 5.4(6) . . . . ?
C39 O4 C38 C37 -178.3(4) . . . . ?
C39 C40 C41 C42 -58.1(6) . . . . ?
C39 C40 C41 C46 123.2(5) . . . . ?
C40 N6 C38 O4 4.8(5) . . . . ?
C40 N6 C38 C37 -171.6(4) . . . . ?
C40 C41 C42 C43 -179.5(5) . . . . ?
C40 C41 C46 C45 178.7(5) . . . . ?
C41 C42 C43 C44 0.9(9) . . . . ?
C42 C41 C46 C45 0.0(8) . . . . ?
C42 C43 C44 C45 -0.1(10) . . . . ?
C43 C44 C45 C46 -0.7(10) . . . . ?
C44 C45 C46 C41 0.7(10) . . . . ?
C46 C41 C42 C43 -0.8(7) . . . . ?
C16B O2 C15 N3 12.4(18) . . . . ?
C16B O2 C15 C14 -172.3(18) . . . . ?
C16B C17B C18B C19B -28(3) . . . . ?
C16B C17B C18B C23B 140(2) . . . . ?
C17B N3 C15 O2 -1.7(13) . . . . ?
C17B N3 C15 C14 -177.2(12) . . . . ?
C17B C18B C19B C20B 179(3) . . . . ?
C17B C18B C23B C22B 177(2) . . . . ?
C18B C19B C20B C21B -1(3) . . . . ?
C19B C18B C23B C22B -15(3) . . . . ?
C19B C20B C21B C22B -8(3) . . . . ?
C20B C21B C22B C23B 5(3) . . . . ?
C21B C22B C23B C18B 6(3) . . . . ?
C23B C18B C19B C20B 12(3) . . . . ?
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 0.230 0.006 0.288 66 22 MeOH
2 0.270 -0.006 0.788 65 22 MeOH
3 0.730 0.494 0.712 66 22 MeOH
4 0.770 0.506 0.212 66 22 MeOH
