#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:34:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005064.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_7005064
loop_
_publ_author_name
'Eryazici, Ibrahim'
'Wang, Pingshan'
'Moorefield, Charles N.'
'Panzer, Matthew'
'Durmus, Semih'
'Shreiner, Carol D.'
'Newkome, George R.'
_publ_section_title
;
 Design, characterization, and X-ray structure of an interlocked
 dinuclear chair-like metallomacrocycle:
 [Fe(II)2(3,5-bis(2,2':6',2''-terpyridin-4'-phen-3-yl)toluene)2][4PF6-].
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              626
_journal_page_last               628
_journal_paper_doi               10.1039/b616014j
_journal_year                    2007
_chemical_formula_moiety
'C98 H68 Fe2 N12, 2(C10 H4 O8), 4(C2 H3 N), 6(O)'
_chemical_formula_sum            'C126 H88 Fe2 N16 O22'
_chemical_formula_weight         2289.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.396(2)
_cell_angle_beta                 98.395(2)
_cell_angle_gamma                98.598(2)
_cell_formula_units_Z            1
_cell_length_a                   13.6606(17)
_cell_length_b                   14.6604(18)
_cell_length_c                   15.2850(19)
_cell_measurement_reflns_used    5950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.21
_cell_volume                     2966.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25244
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_correction_T_min  0.8561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         12817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0782P)²+0.3435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                10037
_reflns_number_total             12817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616014j.txt
_cod_data_source_block           mp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7005064
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.54551(2) 0.29619(2) 0.68696(2) 0.01691(9) Uani 1 1 d . . .
O1 O 0.0594(2) 0.24874(16) 0.55224(19) 0.0744(8) Uani 1 1 d . . .
O2 O 0.14731(16) 0.20196(15) 0.66600(14) 0.0515(6) Uani 1 1 d . . .
O3 O 0.21384(15) 0.06469(14) 0.69569(13) 0.0438(5) Uani 1 1 d . . .
H3A H 0.1803 0.1080 0.6910 0.066 Uiso 1 1 calc R . .
O4 O 0.21186(15) -0.07530(14) 0.62582(13) 0.0446(5) Uani 1 1 d . . .
O5 O 0.19325(15) 0.72085(14) 1.02220(13) 0.0425(5) Uani 1 1 d . . .
H5 H 0.1814 0.6944 0.9692 0.064 Uiso 1 1 calc R . .
O6 O 0.13808(14) 0.70256(13) 1.14723(13) 0.0403(5) Uani 1 1 d . . .
O7 O 0.15071(16) 0.65162(16) 0.86682(13) 0.0517(6) Uani 1 1 d . . .
O8 O 0.02016(14) 0.56118(13) 0.78113(11) 0.0368(4) Uani 1 1 d . . .
O9 O 0.05262(15) 0.57270(13) 0.61257(12) 0.0403(5) Uani 1 1 d . . .
O10 O 0.10682(14) 0.42607(13) 0.52226(13) 0.0402(5) Uani 1 1 d . . .
O11 O 0.50250(19) 0.21001(14) 0.37717(15) 0.0617(7) Uani 1 1 d . . .
N1 N 0.58425(14) 0.17768(13) 0.71593(12) 0.0202(4) Uani 1 1 d . . .
N2 N 0.45225(13) 0.21378(12) 0.60071(12) 0.0173(4) Uani 1 1 d . . .
N3 N 0.47387(13) 0.38753(12) 0.62911(12) 0.0180(4) Uani 1 1 d . . .
N4 N 0.46809(13) 0.29494(12) 0.78591(12) 0.0201(4) Uani 1 1 d . . .
N5 N 0.63360(13) 0.38434(12) 0.77213(12) 0.0181(4) Uani 1 1 d . . .
N6 N 0.65833(14) 0.31950(12) 0.62052(12) 0.0192(4) Uani 1 1 d . . .
N7 N 0.3794(2) 0.5169(2) 0.85651(18) 0.0551(7) Uani 1 1 d . . .
N8 N 0.8474(2) 0.69561(17) 0.67024(15) 0.0420(6) Uani 1 1 d . . .
C1 C 0.65477(17) 0.16654(16) 0.78273(15) 0.0237(5) Uani 1 1 d . . .
H1 H 0.6946 0.2202 0.8185 0.028 Uiso 1 1 calc R . .
C2 C 0.6713(2) 0.07976(18) 0.80116(16) 0.0309(6) Uani 1 1 d . . .
H2 H 0.7215 0.0742 0.8493 0.037 Uiso 1 1 calc R . .
C3 C 0.6154(2) 0.00159(18) 0.75008(17) 0.0316(6) Uani 1 1 d . . .
H3 H 0.6260 -0.0586 0.7626 0.038 Uiso 1 1 calc R . .
C4 C 0.54296(19) 0.01156(17) 0.67971(16) 0.0266(5) Uani 1 1 d . . .
H4 H 0.5039 -0.0416 0.6426 0.032 Uiso 1 1 calc R . .
C5 C 0.52863(17) 0.10036(15) 0.66448(14) 0.0196(4) Uani 1 1 d . . .
C6 C 0.45209(16) 0.12147(14) 0.59530(14) 0.0185(4) Uani 1 1 d . . .
C7 C 0.38394(17) 0.05942(15) 0.53211(14) 0.0211(5) Uani 1 1 d . . .
H7 H 0.3862 -0.0053 0.5282 0.025 Uiso 1 1 calc R . .
C8 C 0.31206(17) 0.09127(15) 0.47412(14) 0.0209(5) Uani 1 1 d . . .
C9 C 0.31118(17) 0.18745(15) 0.48399(14) 0.0228(5) Uani 1 1 d . . .
H9 H 0.2614 0.2119 0.4480 0.027 Uiso 1 1 calc R . .
C10 C 0.38325(16) 0.24660(15) 0.54650(14) 0.0191(4) Uani 1 1 d . . .
C11 C 0.39629(17) 0.34858(15) 0.56252(14) 0.0197(5) Uani 1 1 d . . .
C12 C 0.33766(18) 0.40185(16) 0.51570(15) 0.0238(5) Uani 1 1 d . . .
H12 H 0.2840 0.3729 0.4697 0.029 Uiso 1 1 calc R . .
C13 C 0.35784(18) 0.49777(16) 0.53637(16) 0.0264(5) Uani 1 1 d . . .
H13 H 0.3175 0.5355 0.5057 0.032 Uiso 1 1 calc R . .
C14 C 0.43769(18) 0.53779(16) 0.60246(16) 0.0264(5) Uani 1 1 d . . .
H14 H 0.4543 0.6036 0.6167 0.032 Uiso 1 1 calc R . .
C15 C 0.49298(17) 0.48074(15) 0.64747(15) 0.0226(5) Uani 1 1 d . . .
H15 H 0.5470 0.5088 0.6935 0.027 Uiso 1 1 calc R . .
C16 C 0.23995(17) 0.02695(15) 0.40471(14) 0.0213(5) Uani 1 1 d . . .
C17 C 0.22429(18) -0.06940(16) 0.40759(15) 0.0250(5) Uani 1 1 d . . .
H17 H 0.2595 -0.0938 0.4555 0.030 Uiso 1 1 calc R . .
C18 C 0.15824(19) -0.12893(16) 0.34145(16) 0.0280(5) Uani 1 1 d . . .
H18 H 0.1491 -0.1941 0.3437 0.034 Uiso 1 1 calc R . .
C19 C 0.10510(18) -0.09471(16) 0.27177(15) 0.0263(5) Uani 1 1 d . . .
H19 H 0.0596 -0.1366 0.2268 0.032 Uiso 1 1 calc R . .
C20 C 0.11784(17) 0.00053(16) 0.26699(15) 0.0229(5) Uani 1 1 d . . .
C21 C 0.18663(17) 0.06019(16) 0.33352(15) 0.0231(5) Uani 1 1 d . . .
H21 H 0.1973 0.1251 0.3301 0.028 Uiso 1 1 calc R . .
C22 C 0.06018(18) 0.03819(15) 0.19299(15) 0.0233(5) Uani 1 1 d . . .
C23 C -0.04056(18) 0.00082(16) 0.16318(15) 0.0251(5) Uani 1 1 d . . .
H23 H -0.0715 -0.0484 0.1906 0.030 Uiso 1 1 calc R . .
C24 C -0.09684(18) 0.03408(17) 0.09399(16) 0.0283(5) Uani 1 1 d . . .
C25 C -0.05098(18) 0.10667(16) 0.05512(15) 0.0257(5) Uani 1 1 d . . .
H25 H -0.0886 0.1294 0.0074 0.031 Uiso 1 1 calc R . .
C26 C 0.04929(18) 0.14681(15) 0.08485(15) 0.0236(5) Uani 1 1 d . . .
C27 C 0.10444(17) 0.11191(15) 0.15348(15) 0.0225(5) Uani 1 1 d . . .
H27 H 0.1729 0.1384 0.1737 0.027 Uiso 1 1 calc R . .
C28 C -0.2059(2) -0.00782(19) 0.0631(2) 0.0382(7) Uani 1 1 d . . .
H28A H -0.2381 0.0324 0.0250 0.057 Uiso 1 1 calc R . .
H28B H -0.2396 -0.0135 0.1151 0.057 Uiso 1 1 calc R . .
H28C H -0.2108 -0.0696 0.0293 0.057 Uiso 1 1 calc R . .
C29 C 0.09506(17) 0.22599(15) 0.04335(15) 0.0224(5) Uani 1 1 d . . .
C30 C 0.07744(18) 0.22576(16) -0.04842(15) 0.0251(5) Uani 1 1 d . . .
H30 H 0.0352 0.1741 -0.0852 0.030 Uiso 1 1 calc R . .
C31 C 0.38182(16) 0.23828(16) 0.78777(15) 0.0223(5) Uani 1 1 d . . .
H31 H 0.3488 0.1992 0.7347 0.027 Uiso 1 1 calc R . .
C32 C 0.33972(18) 0.23492(17) 0.86390(16) 0.0277(5) Uani 1 1 d . . .
H32 H 0.2782 0.1945 0.8628 0.033 Uiso 1 1 calc R . .
C33 C 0.38708(18) 0.29038(17) 0.94202(16) 0.0268(5) Uani 1 1 d . . .
H33 H 0.3597 0.2877 0.9955 0.032 Uiso 1 1 calc R . .
C34 C 0.47550(17) 0.35010(16) 0.94067(15) 0.0234(5) Uani 1 1 d . . .
H34 H 0.5093 0.3898 0.9932 0.028 Uiso 1 1 calc R . .
C35 C 0.51373(16) 0.35112(15) 0.86211(14) 0.0197(5) Uani 1 1 d . . .
C36 C 0.60662(16) 0.41025(15) 0.85162(14) 0.0190(4) Uani 1 1 d . . .
C37 C 0.66181(16) 0.48536(15) 0.90932(14) 0.0205(5) Uani 1 1 d . . .
H37 H 0.6429 0.5022 0.9656 0.025 Uiso 1 1 calc R . .
C38 C 0.74575(16) 0.53666(15) 0.88457(14) 0.0199(5) Uani 1 1 d . . .
C39 C 0.77386(16) 0.50691(15) 0.80332(14) 0.0199(5) Uani 1 1 d . . .
H39 H 0.8312 0.5398 0.7853 0.024 Uiso 1 1 calc R . .
C40 C 0.71774(16) 0.42950(15) 0.74948(14) 0.0187(4) Uani 1 1 d . . .
C41 C 0.73625(16) 0.38561(15) 0.66396(14) 0.0189(4) Uani 1 1 d . . .
C42 C 0.82536(17) 0.40526(16) 0.63070(15) 0.0228(5) Uani 1 1 d . . .
H42 H 0.8783 0.4521 0.6621 0.027 Uiso 1 1 calc R . .
C43 C 0.83565(18) 0.35566(16) 0.55143(16) 0.0257(5) Uani 1 1 d . . .
H43 H 0.8964 0.3668 0.5281 0.031 Uiso 1 1 calc R . .
C44 C 0.75638(19) 0.28957(16) 0.50648(15) 0.0251(5) Uani 1 1 d . . .
H44 H 0.7616 0.2552 0.4514 0.030 Uiso 1 1 calc R . .
C45 C 0.66931(18) 0.27401(15) 0.54249(14) 0.0224(5) Uani 1 1 d . . .
H45 H 0.6148 0.2291 0.5105 0.027 Uiso 1 1 calc R . .
C46 C 0.80464(16) 0.62020(15) 0.94244(15) 0.0199(5) Uani 1 1 d . . .
C47 C 0.82116(17) 0.62376(16) 1.03504(15) 0.0221(5) Uani 1 1 d . . .
H47 H 0.7921 0.5733 1.0620 0.026 Uiso 1 1 calc R . .
C48 C 0.88011(17) 0.70107(16) 1.08725(15) 0.0237(5) Uani 1 1 d . . .
H48 H 0.8914 0.7038 1.1504 0.028 Uiso 1 1 calc R . .
C49 C 0.84622(16) 0.69567(15) 0.90445(15) 0.0212(5) Uani 1 1 d . . .
H49 H 0.8342 0.6936 0.8414 0.025 Uiso 1 1 calc R . .
C50 C 0.04849(19) 0.08682(19) 0.54813(17) 0.0333(6) Uani 1 1 d . . .
C51 C 0.08540(19) 0.00574(18) 0.56669(16) 0.0311(6) Uani 1 1 d . . .
C52 C 0.03583(19) -0.07824(19) 0.51766(17) 0.0338(6) Uani 1 1 d . . .
H52 H 0.0610 -0.1333 0.5298 0.041 Uiso 1 1 calc R . .
C53 C 0.0879(2) 0.1865(2) 0.5907(2) 0.0458(7) Uani 1 1 d . . .
C54 C 0.1766(2) -0.0031(2) 0.63364(17) 0.0345(6) Uani 1 1 d . . .
C55 C 0.02552(17) 0.53481(16) 1.08679(15) 0.0229(5) Uani 1 1 d . . .
H55 H 0.0434 0.5595 1.1482 0.028 Uiso 1 1 calc R . .
C56 C 0.06598(17) 0.58598(16) 1.02593(15) 0.0226(5) Uani 1 1 d . . .
C57 C 0.03884(17) 0.54928(16) 0.93492(15) 0.0232(5) Uani 1 1 d . . .
C58 C 0.13544(18) 0.67549(17) 1.06941(17) 0.0282(5) Uani 1 1 d . . .
C59 C 0.07187(19) 0.59114(18) 0.85490(17) 0.0306(6) Uani 1 1 d . . .
C60 C 0.3146(2) 0.4828(2) 0.80185(19) 0.0400(7) Uani 1 1 d . . .
C61 C 0.2311(2) 0.4377(2) 0.73244(19) 0.0445(7) Uani 1 1 d . . .
H61A H 0.2330 0.3709 0.7217 0.067 Uiso 1 1 calc R . .
H61B H 0.2368 0.4649 0.6772 0.067 Uiso 1 1 calc R . .
H61C H 0.1676 0.4471 0.7517 0.067 Uiso 1 1 calc R . .
C62 C 0.9292(2) 0.72928(19) 0.68250(17) 0.0352(6) Uani 1 1 d . . .
C63 C 1.0349(2) 0.7743(2) 0.6991(2) 0.0454(7) Uani 1 1 d . . .
H63A H 1.0389 0.8420 0.7105 0.068 Uiso 1 1 calc R . .
H63B H 1.0658 0.7584 0.6467 0.068 Uiso 1 1 calc R . .
H63C H 1.0705 0.7526 0.7512 0.068 Uiso 1 1 calc R . .
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'
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'
Fe Fe 0.3463 0.8444 '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 N5 176.37(8) . . ?
N2 Fe1 N4 98.42(8) . . ?
N5 Fe1 N4 80.63(8) . . ?
N2 Fe1 N1 80.73(8) . . ?
N5 Fe1 N1 102.71(8) . . ?
N4 Fe1 N1 88.32(8) . . ?
N2 Fe1 N6 100.47(8) . . ?
N5 Fe1 N6 80.72(8) . . ?
N4 Fe1 N6 160.80(7) . . ?
N1 Fe1 N6 91.32(8) . . ?
N2 Fe1 N3 80.75(7) . . ?
N5 Fe1 N3 95.79(7) . . ?
N4 Fe1 N3 93.90(8) . . ?
N1 Fe1 N3 161.48(7) . . ?
N6 Fe1 N3 92.52(7) . . ?
C1 N1 C5 118.4(2) . . ?
C1 N1 Fe1 126.65(16) . . ?
C5 N1 Fe1 114.86(14) . . ?
C10 N2 C6 119.98(18) . . ?
C10 N2 Fe1 119.95(15) . . ?
C6 N2 Fe1 120.02(14) . . ?
C15 N3 C11 117.64(19) . . ?
C15 N3 Fe1 128.04(15) . . ?
C11 N3 Fe1 114.32(14) . . ?
C31 N4 C35 118.15(19) . . ?
C31 N4 Fe1 126.59(15) . . ?
C35 N4 Fe1 114.89(14) . . ?
C40 N5 C36 120.28(18) . . ?
C40 N5 Fe1 119.44(14) . . ?
C36 N5 Fe1 119.79(15) . . ?
C45 N6 C41 117.61(19) . . ?
C45 N6 Fe1 127.78(15) . . ?
C41 N6 Fe1 114.43(14) . . ?
N1 C1 C2 122.0(2) . . ?
C3 C2 C1 120.0(2) . . ?
C2 C3 C4 118.9(2) . . ?
C5 C4 C3 118.8(2) . . ?
N1 C5 C4 121.8(2) . . ?
N1 C5 C6 113.29(19) . . ?
C4 C5 C6 124.9(2) . . ?
N2 C6 C7 120.96(19) . . ?
N2 C6 C5 111.07(18) . . ?
C7 C6 C5 127.9(2) . . ?
C6 C7 C8 120.5(2) . . ?
C7 C8 C9 117.3(2) . . ?
C7 C8 C16 121.7(2) . . ?
C9 C8 C16 121.1(2) . . ?
C10 C9 C8 119.7(2) . . ?
N2 C10 C9 121.5(2) . . ?
N2 C10 C11 111.64(18) . . ?
C9 C10 C11 126.9(2) . . ?
N3 C11 C12 122.1(2) . . ?
N3 C11 C10 113.27(18) . . ?
C12 C11 C10 124.7(2) . . ?
C11 C12 C13 119.4(2) . . ?
C14 C13 C12 118.8(2) . . ?
C15 C14 C13 119.0(2) . . ?
N3 C15 C14 123.0(2) . . ?
C21 C16 C17 118.1(2) . . ?
C21 C16 C8 120.8(2) . . ?
C17 C16 C8 121.0(2) . . ?
C18 C17 C16 120.5(2) . . ?
C17 C18 C19 120.6(2) . . ?
C18 C19 C20 120.6(2) . . ?
C19 C20 C21 118.3(2) . . ?
C19 C20 C22 121.0(2) . . ?
C21 C20 C22 120.7(2) . . ?
C16 C21 C20 121.8(2) . . ?
C23 C22 C27 118.9(2) . . ?
C23 C22 C20 119.7(2) . . ?
C27 C22 C20 121.4(2) . . ?
C24 C23 C22 121.3(2) . . ?
C25 C24 C23 118.8(2) . . ?
C25 C24 C28 121.1(2) . . ?
C23 C24 C28 120.1(2) . . ?
C24 C25 C26 121.2(2) . . ?
C27 C26 C25 119.1(2) . . ?
C27 C26 C29 121.2(2) . . ?
C25 C26 C29 119.7(2) . . ?
C26 C27 C22 120.7(2) . . ?
C30 C29 C49 117.9(2) . 2_666 ?
C30 C29 C26 121.1(2) . . ?
C49 C29 C26 121.0(2) 2_666 . ?
C48 C30 C29 121.3(2) 2_666 . ?
N4 C31 C32 122.2(2) . . ?
C31 C32 C33 119.8(2) . . ?
C32 C33 C34 118.5(2) . . ?
C35 C34 C33 119.1(2) . . ?
N4 C35 C34 122.2(2) . . ?
N4 C35 C36 113.15(19) . . ?
C34 C35 C36 124.6(2) . . ?
N5 C36 C37 120.9(2) . . ?
N5 C36 C35 110.74(18) . . ?
C37 C36 C35 128.3(2) . . ?
C36 C37 C38 119.6(2) . . ?
C39 C38 C37 118.4(2) . . ?
C39 C38 C46 120.0(2) . . ?
C37 C38 C46 121.6(2) . . ?
C40 C39 C38 119.5(2) . . ?
N5 C40 C39 121.1(2) . . ?
N5 C40 C41 110.96(18) . . ?
C39 C40 C41 127.9(2) . . ?
N6 C41 C42 122.2(2) . . ?
N6 C41 C40 113.32(19) . . ?
C42 C41 C40 124.4(2) . . ?
C43 C42 C41 118.9(2) . . ?
C42 C43 C44 119.1(2) . . ?
C43 C44 C45 119.2(2) . . ?
N6 C45 C44 122.9(2) . . ?
C49 C46 C47 119.2(2) . . ?
C49 C46 C38 119.9(2) . . ?
C47 C46 C38 120.8(2) . . ?
C48 C47 C46 119.6(2) . . ?
C30 C48 C47 120.4(2) 2_666 . ?
C29 C49 C46 121.5(2) 2_666 . ?
C52 C50 C51 118.1(2) 2_556 . ?
C52 C50 C53 113.2(3) 2_556 . ?
C51 C50 C53 128.7(2) . . ?
C52 C51 C50 117.7(2) . . ?
C52 C51 C54 114.2(2) . . ?
C50 C51 C54 128.1(2) . . ?
C51 C52 C50 124.2(3) . 2_556 ?
O1 C53 O2 122.8(3) . . ?
O1 C53 C50 117.9(3) . . ?
O2 C53 C50 119.2(3) . . ?
O4 C54 O3 122.4(3) . . ?
O4 C54 C51 118.4(2) . . ?
O3 C54 C51 119.2(3) . . ?
C57 C55 C56 125.0(2) 2_567 . ?
C55 C56 C57 117.3(2) . . ?
C55 C56 C58 113.3(2) . . ?
C57 C56 C58 129.4(2) . . ?
C55 C57 C56 117.7(2) 2_567 . ?
C55 C57 C59 114.3(2) 2_567 . ?
C56 C57 C59 128.0(2) . . ?
O6 C58 O5 120.8(2) . . ?
O6 C58 C56 119.8(2) . . ?
O5 C58 C56 119.3(2) . . ?
O8 C59 O7 124.0(2) . . ?
O8 C59 C57 116.9(2) . . ?
O7 C59 C57 119.1(2) . . ?
N7 C60 C61 179.1(3) . . ?
N8 C62 C63 179.1(3) . . ?
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 N2 1.8749(17) . ?
Fe1 N5 1.8751(18) . ?
Fe1 N4 1.9682(19) . ?
Fe1 N1 1.9678(19) . ?
Fe1 N6 1.9749(19) . ?
Fe1 N3 1.9840(18) . ?
O1 C53 1.220(4) . ?
O2 C53 1.285(3) . ?
O3 C54 1.282(3) . ?
O4 C54 1.228(3) . ?
O5 C58 1.305(3) . ?
O6 C58 1.205(3) . ?
O7 C59 1.265(3) . ?
O8 C59 1.236(3) . ?
N1 C1 1.340(3) . ?
N1 C5 1.360(3) . ?
N2 C10 1.343(3) . ?
N2 C6 1.346(3) . ?
N3 C15 1.342(3) . ?
N3 C11 1.364(3) . ?
N4 C31 1.342(3) . ?
N4 C35 1.358(3) . ?
N5 C40 1.349(3) . ?
N5 C36 1.351(3) . ?
N6 C45 1.340(3) . ?
N6 C41 1.362(3) . ?
N7 C60 1.136(4) . ?
N8 C62 1.132(4) . ?
C1 C2 1.377(3) . ?
C2 C3 1.368(4) . ?
C3 C4 1.387(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.468(3) . ?
C6 C7 1.384(3) . ?
C7 C8 1.394(3) . ?
C8 C9 1.403(3) . ?
C8 C16 1.476(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.467(3) . ?
C11 C12 1.381(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.382(3) . ?
C16 C21 1.395(3) . ?
C16 C17 1.403(3) . ?
C17 C18 1.378(3) . ?
C18 C19 1.384(3) . ?
C19 C20 1.393(3) . ?
C20 C21 1.400(3) . ?
C20 C22 1.488(3) . ?
C22 C23 1.392(3) . ?
C22 C27 1.398(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.389(3) . ?
C24 C28 1.508(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.391(3) . ?
C26 C29 1.484(3) . ?
C29 C30 1.388(3) . ?
C29 C49 1.390(3) 2_666 ?
C30 C48 1.377(3) 2_666 ?
C31 C32 1.374(3) . ?
C32 C33 1.381(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.378(3) . ?
C35 C36 1.466(3) . ?
C36 C37 1.378(3) . ?
C37 C38 1.398(3) . ?
C38 C39 1.396(3) . ?
C38 C46 1.478(3) . ?
C39 C40 1.379(3) . ?
C40 C41 1.464(3) . ?
C41 C42 1.390(3) . ?
C42 C43 1.379(3) . ?
C43 C44 1.380(3) . ?
C44 C45 1.381(3) . ?
C46 C49 1.391(3) . ?
C46 C47 1.394(3) . ?
C47 C48 1.381(3) . ?
C48 C30 1.377(3) 2_666 ?
C49 C29 1.390(3) 2_666 ?
C50 C52 1.394(4) 2_556 ?
C50 C51 1.400(4) . ?
C50 C53 1.516(4) . ?
C51 C52 1.390(4) . ?
C51 C54 1.523(4) . ?
C52 C50 1.394(4) 2_556 ?
C55 C57 1.379(3) 2_567 ?
C55 C56 1.384(3) . ?
C56 C57 1.409(3) . ?
C56 C58 1.521(3) . ?
C57 C55 1.379(3) 2_567 ?
C57 C59 1.524(3) . ?
C60 C61 1.458(4) . ?
C62 C63 1.467(4) . ?
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
1 -0.005 0.324 0.717 9.0 0.0
2 0.005 0.676 0.283 9.0 0.3
3 0.500 1.000 1.000 441.4 95.8
