#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:19:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179890 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/86/7018687.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_7018687
loop_
_publ_author_name
'Zhang, Zhan'
'Chen, Yakun'
'Dolphin, David'
_publ_section_title
;
 Diastereoselective generation of triple-stranded helicates induced by
 gem-dimethyl groups on a linker.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4751
_journal_page_last               4753
_journal_paper_doi               10.1039/c2dt12316a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C99 H78 Fe2 N12, 2(C H Cl3)'
_chemical_formula_sum            'C101 H80 Cl6 Fe2 N12'
_chemical_formula_weight         1786.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.252(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.2832(19)
_cell_length_b                   12.7319(8)
_cell_length_c                   24.0914(14)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.33
_cell_volume                     8638.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7772
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0627P)²+10.3755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                6148
_reflns_number_total             7772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12316a.txt
_cod_data_source_block           Fe-helicate
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7018687
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.20337(9) 0.0585(2) 0.66848(10) 0.0361(6) Uani 1 1 d .
H1 H 0.2096 0.1249 0.6528 0.043 Uiso 1 1 calc R
C2 C 0.22528(10) -0.0358(2) 0.65470(11) 0.0385(6) Uani 1 1 d .
H2 H 0.2485 -0.0439 0.6289 0.046 Uiso 1 1 calc R
C3 C 0.20719(9) -0.1129(2) 0.68509(10) 0.0320(6) Uani 1 1 d .
H3 H 0.2152 -0.1853 0.6846 0.038 Uiso 1 1 calc R
C4 C 0.17374(8) -0.06490(18) 0.71809(9) 0.0259(5) Uani 1 1 d .
C5 C 0.14624(8) -0.11449(19) 0.75523(10) 0.0284(5) Uani 1 1 d .
C6 C 0.11386(8) -0.06404(18) 0.78728(9) 0.0258(5) Uani 1 1 d .
C7 C 0.08137(9) -0.1131(2) 0.82060(10) 0.0307(5) Uani 1 1 d .
H7 H 0.0790 -0.1864 0.8272 0.037 Uiso 1 1 calc R
C8 C 0.05397(9) -0.03651(19) 0.84152(9) 0.0292(5) Uani 1 1 d .
C9 C 0.07012(9) 0.05898(19) 0.81991(9) 0.0298(5) Uani 1 1 d .
H9 H 0.0572 0.1259 0.8273 0.036 Uiso 1 1 calc R
C10 C 0.01476(9) -0.0497(2) 0.88050(10) 0.0369(6) Uani 1 1 d .
C11 C -0.05079(9) 0.04510(19) 0.81848(10) 0.0306(5) Uani 1 1 d .
H11 H -0.0471 0.0028 0.7867 0.037 Uiso 1 1 calc R
C12 C -0.02242(9) 0.03540(19) 0.86934(9) 0.0311(6) Uani 1 1 d .
C13 C -0.03857(9) 0.1104(2) 0.90381(9) 0.0317(6) Uani 1 1 d .
H13 H -0.0265 0.1241 0.9412 0.038 Uiso 1 1 calc R
C14 C -0.07703(9) 0.16443(18) 0.87322(9) 0.0277(5) Uani 1 1 d .
C15 C -0.10540(9) 0.24387(18) 0.89180(9) 0.0291(5) Uani 1 1 d .
C16 C -0.14503(9) 0.28699(18) 0.86059(10) 0.0287(5) Uani 1 1 d .
C17 C -0.17691(10) 0.36486(19) 0.87779(11) 0.0372(6) Uani 1 1 d .
H17 H -0.1746 0.4002 0.9127 0.045 Uiso 1 1 calc R
C18 C -0.21136(10) 0.3793(2) 0.83477(11) 0.0385(6) Uani 1 1 d .
H18 H -0.2378 0.4255 0.8343 0.046 Uiso 1 1 calc R
C19 C -0.20017(9) 0.31290(19) 0.79167(11) 0.0332(6) Uani 1 1 d .
H19 H -0.2181 0.3082 0.7564 0.040 Uiso 1 1 calc R
C20 C -0.01007(11) -0.1578(2) 0.87007(14) 0.0531(8) Uani 1 1 d .
H20A H -0.0366 -0.1637 0.8933 0.080 Uiso 1 1 calc R
H20B H 0.0128 -0.2143 0.8796 0.080 Uiso 1 1 calc R
H20C H -0.0220 -0.1636 0.8307 0.080 Uiso 1 1 calc R
C21 C 0.03694(12) -0.0445(3) 0.94062(11) 0.0632(11) Uani 1 1 d .
H21A H 0.0524 0.0238 0.9473 0.095 Uiso 1 1 calc R
H21B H 0.0605 -0.1006 0.9471 0.095 Uiso 1 1 calc R
H21C H 0.0121 -0.0533 0.9661 0.095 Uiso 1 1 calc R
C22 C 0.15062(9) -0.2309(2) 0.76050(11) 0.0357(6) Uani 1 1 d .
C23 C 0.13846(10) -0.2964(2) 0.71491(14) 0.0454(7) Uani 1 1 d .
H23 H 0.1274 -0.2672 0.6798 0.055 Uiso 1 1 calc R
C24 C 0.14266(11) -0.4050(3) 0.72136(19) 0.0657(11) Uani 1 1 d .
H24 H 0.1347 -0.4496 0.6903 0.079 Uiso 1 1 calc R
C25 C 0.15800(14) -0.4480(3) 0.7717(2) 0.0761(13) Uani 1 1 d .
H25 H 0.1604 -0.5221 0.7755 0.091 Uiso 1 1 calc R
C26 C 0.16985(14) -0.3849(3) 0.81622(18) 0.0743(12) Uani 1 1 d .
H26 H 0.1803 -0.4154 0.8512 0.089 Uiso 1 1 calc R
C27 C 0.16686(11) -0.2748(2) 0.81132(13) 0.0518(8) Uani 1 1 d .
H27 H 0.1759 -0.2312 0.8425 0.062 Uiso 1 1 calc R
C28 C -0.09337(10) 0.2857(2) 0.94927(10) 0.0374(6) Uani 1 1 d .
C29 C -0.05146(13) 0.3375(2) 0.96311(13) 0.0547(8) Uani 1 1 d .
H29 H -0.0291 0.3461 0.9364 0.066 Uiso 1 1 calc R
C30 C -0.04182(17) 0.3784(3) 1.01798(17) 0.0776(12) Uani 1 1 d .
H30 H -0.0129 0.4144 1.0282 0.093 Uiso 1 1 calc R
C31 C -0.07470(19) 0.3651(3) 1.05589(14) 0.0755(13) Uani 1 1 d .
H31 H -0.0685 0.3935 1.0923 0.091 Uiso 1 1 calc R
C32 C -0.11553(17) 0.3128(3) 1.04273(13) 0.0729(12) Uani 1 1 d .
H32 H -0.1374 0.3029 1.0700 0.087 Uiso 1 1 calc R
C33 C -0.12551(13) 0.2739(2) 0.98972(11) 0.0514(8) Uani 1 1 d .
H33 H -0.1547 0.2384 0.9804 0.062 Uiso 1 1 calc R
C34 C 0.22582(9) 0.12563(19) 0.80929(10) 0.0302(5) Uani 1 1 d .
H34 H 0.2393 0.0868 0.7810 0.036 Uiso 1 1 calc R
C35 C 0.24839(9) 0.14264(19) 0.86303(10) 0.0324(6) Uani 1 1 d .
H35 H 0.2791 0.1190 0.8770 0.039 Uiso 1 1 calc R
C36 C 0.21736(9) 0.19999(19) 0.89127(10) 0.0319(5) Uani 1 1 d .
H36 H 0.2224 0.2231 0.9288 0.038 Uiso 1 1 calc R
C37 C 0.17619(8) 0.21863(18) 0.85392(9) 0.0270(5) Uani 1 1 d .
C38 C 0.13649(8) 0.27975(18) 0.86356(10) 0.0281(5) Uani 1 1 d .
C39 C 0.10030(9) 0.30654(18) 0.82269(9) 0.0279(5) Uani 1 1 d .
C40 C 0.06465(9) 0.38481(19) 0.82461(10) 0.0308(5) Uani 1 1 d .
H40 H 0.0585 0.4251 0.8564 0.037 Uiso 1 1 calc R
C41 C 0.04053(8) 0.39215(18) 0.77240(10) 0.0285(5) Uani 1 1 d .
C42 C 0.06126(8) 0.31507(18) 0.74004(10) 0.0286(5) Uani 1 1 d .
H42 H 0.0512 0.3015 0.7020 0.034 Uiso 1 1 calc R
C43 C 0.0000 0.4638(3) 0.7500 0.0324(8) Uani 1 2 d S
C44 C -0.01591(10) 0.5336(2) 0.79673(13) 0.0451(7) Uani 1 1 d .
H44A H -0.0419 0.5793 0.7817 0.068 Uiso 1 1 calc R
H44B H 0.0109 0.5767 0.8121 0.068 Uiso 1 1 calc R
H44C H -0.0269 0.4893 0.8263 0.068 Uiso 1 1 calc R
C45 C 0.13163(9) 0.3180(2) 0.92150(10) 0.0324(6) Uani 1 1 d .
C46 C 0.09378(13) 0.2838(3) 0.94842(14) 0.0642(9) Uani 1 1 d .
H46 H 0.0706 0.2393 0.9296 0.077 Uiso 1 1 calc R
C47 C 0.08940(16) 0.3143(4) 1.00354(16) 0.0857(13) Uani 1 1 d .
H47 H 0.0636 0.2888 1.0224 0.103 Uiso 1 1 calc R
C48 C 0.12199(13) 0.3806(3) 1.03050(13) 0.0659(10) Uani 1 1 d .
H48 H 0.1205 0.3972 1.0687 0.079 Uiso 1 1 calc R
C49 C 0.15638(14) 0.4221(3) 1.00168(13) 0.0648(10) Uani 1 1 d .
H49 H 0.1771 0.4737 1.0188 0.078 Uiso 1 1 calc R
C50 C 0.16188(12) 0.3905(3) 0.94748(12) 0.0527(8) Uani 1 1 d .
H50 H 0.1868 0.4192 0.9283 0.063 Uiso 1 1 calc R
N1 N 0.17247(7) 0.04272(15) 0.70665(8) 0.0279(4) Uani 1 1 d .
N2 N 0.10603(7) 0.04397(15) 0.78755(7) 0.0260(4) Uani 1 1 d .
N3 N -0.08344(7) 0.12005(15) 0.81992(8) 0.0264(4) Uani 1 1 d .
N4 N -0.16101(7) 0.25681(15) 0.80629(8) 0.0274(4) Uani 1 1 d .
N5 N 0.18298(7) 0.17102(15) 0.80300(8) 0.0286(4) Uani 1 1 d .
N6 N 0.09652(7) 0.26350(15) 0.76897(8) 0.0260(4) Uani 1 1 d .
Fe1 Fe 0.133844(11) 0.15022(2) 0.740079(13) 0.02422(11) 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 0.0033 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'
Fe Fe 0.3463 0.8444 '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'
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
N1 C1 C2 111.3(2) . .
N1 C1 H1 124.3 . .
C2 C1 H1 124.3 . .
C3 C2 C1 107.2(2) . .
C3 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
C2 C3 C4 107.1(2) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
C5 C4 N1 124.5(2) . .
C5 C4 C3 127.0(2) . .
N1 C4 C3 108.4(2) . .
C4 C5 C6 125.2(2) . .
C4 C5 C22 117.3(2) . .
C6 C5 C22 117.4(2) . .
N2 C6 C5 124.4(2) . .
N2 C6 C7 108.71(19) . .
C5 C6 C7 126.7(2) . .
C8 C7 C6 108.2(2) . .
C8 C7 H7 125.9 . .
C6 C7 H7 125.9 . .
C7 C8 C9 105.3(2) . .
C7 C8 C10 128.0(2) . .
C9 C8 C10 126.7(2) . .
N2 C9 C8 112.1(2) . .
N2 C9 H9 123.9 . .
C8 C9 H9 123.9 . .
C12 C10 C21 110.8(2) . .
C12 C10 C8 110.10(19) . .
C21 C10 C8 108.7(2) . .
C12 C10 C20 108.0(2) . .
C21 C10 C20 109.4(2) . .
C8 C10 C20 109.9(2) . .
N3 C11 C12 112.5(2) . .
N3 C11 H11 123.8 . .
C12 C11 H11 123.8 . .
C13 C12 C11 105.7(2) . .
C13 C12 C10 130.9(2) . .
C11 C12 C10 123.2(2) . .
C12 C13 C14 107.6(2) . .
C12 C13 H13 126.2 . .
C14 C13 H13 126.2 . .
C15 C14 N3 124.0(2) . .
C15 C14 C13 128.1(2) . .
N3 C14 C13 107.9(2) . .
C14 C15 C16 124.6(2) . .
C14 C15 C28 118.0(2) . .
C16 C15 C28 117.4(2) . .
N4 C16 C15 124.6(2) . .
N4 C16 C17 107.7(2) . .
C15 C16 C17 127.7(2) . .
C18 C17 C16 107.4(2) . .
C18 C17 H17 126.3 . .
C16 C17 H17 126.3 . .
C17 C18 C19 106.7(2) . .
C17 C18 H18 126.6 . .
C19 C18 H18 126.6 . .
N4 C19 C18 111.5(2) . .
N4 C19 H19 124.3 . .
C18 C19 H19 124.3 . .
C10 C20 H20A 109.5 . .
C10 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C10 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C10 C21 H21A 109.5 . .
C10 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C10 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C27 C22 C23 119.4(3) . .
C27 C22 C5 119.6(3) . .
C23 C22 C5 120.9(2) . .
C24 C23 C22 119.5(3) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C25 C24 C23 120.9(4) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C26 C25 C24 120.0(3) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 120.9(4) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C22 C27 C26 119.2(3) . .
C22 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
C29 C28 C33 119.0(3) . .
C29 C28 C15 121.0(3) . .
C33 C28 C15 120.0(3) . .
C28 C29 C30 119.3(3) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C31 C30 C29 119.3(4) . .
C31 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C32 C31 C30 121.6(3) . .
C32 C31 H31 119.2 . .
C30 C31 H31 119.2 . .
C31 C32 C33 119.7(4) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C32 C33 C28 121.1(4) . .
C32 C33 H33 119.5 . .
C28 C33 H33 119.5 . .
N5 C34 C35 111.6(2) . .
N5 C34 H34 124.2 . .
C35 C34 H34 124.2 . .
C36 C35 C34 106.4(2) . .
C36 C35 H35 126.8 . .
C34 C35 H35 126.8 . .
C35 C36 C37 107.4(2) . .
C35 C36 H36 126.3 . .
C37 C36 H36 126.3 . .
N5 C37 C38 124.2(2) . .
N5 C37 C36 108.2(2) . .
C38 C37 C36 127.5(2) . .
C39 C38 C37 124.4(2) . .
C39 C38 C45 117.0(2) . .
C37 C38 C45 118.6(2) . .
C38 C39 N6 123.0(2) . .
C38 C39 C40 128.7(2) . .
N6 C39 C40 108.1(2) . .
C41 C40 C39 108.1(2) . .
C41 C40 H40 125.9 . .
C39 C40 H40 125.9 . .
C40 C41 C42 105.1(2) . .
C40 C41 C43 131.1(2) . .
C42 C41 C43 123.8(2) . .
N6 C42 C41 112.4(2) . .
N6 C42 H42 123.8 . .
C41 C42 H42 123.8 . .
C41 C43 C41 106.5(3) . 2_556
C41 C43 C44 110.17(14) . 2_556
C41 C43 C44 110.39(14) 2_556 2_556
C41 C43 C44 110.39(14) . .
C41 C43 C44 110.17(14) 2_556 .
C44 C43 C44 109.2(3) 2_556 .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C50 C45 C46 118.7(3) . .
C50 C45 C38 122.6(2) . .
C46 C45 C38 118.6(2) . .
C45 C46 C47 120.0(3) . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 120.5(4) . .
C48 C47 H47 119.8 . .
C46 C47 H47 119.8 . .
C49 C48 C47 118.8(3) . .
C49 C48 H48 120.6 . .
C47 C48 H48 120.6 . .
C48 C49 C50 121.1(3) . .
C48 C49 H49 119.4 . .
C50 C49 H49 119.4 . .
C45 C50 C49 120.4(3) . .
C45 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
C1 N1 C4 105.98(19) . .
C1 N1 Fe1 126.70(17) . .
C4 N1 Fe1 127.32(15) . .
C9 N2 C6 105.72(19) . .
C9 N2 Fe1 126.64(16) . .
C6 N2 Fe1 126.87(15) . .
C11 N3 C14 106.4(2) . .
C11 N3 Fe1 125.26(16) . 2_556
C14 N3 Fe1 128.16(16) . 2_556
C19 N4 C16 106.77(19) . .
C19 N4 Fe1 125.33(16) . 2_556
C16 N4 Fe1 127.87(16) . 2_556
C34 N5 C37 106.5(2) . .
C34 N5 Fe1 126.44(16) . .
C37 N5 Fe1 125.97(16) . .
C42 N6 C39 106.27(19) . .
C42 N6 Fe1 125.39(16) . .
C39 N6 Fe1 128.34(15) . .
N6 Fe1 N4 86.83(8) . 2_556
N6 Fe1 N1 175.95(8) . .
N4 Fe1 N1 89.26(8) 2_556 .
N6 Fe1 N3 91.55(8) . 2_556
N4 Fe1 N3 90.68(8) 2_556 2_556
N1 Fe1 N3 87.46(8) . 2_556
N6 Fe1 N5 89.59(8) . .
N4 Fe1 N5 93.41(8) 2_556 .
N1 Fe1 N5 91.68(8) . .
N3 Fe1 N5 175.80(8) 2_556 .
N6 Fe1 N2 92.43(8) . .
N4 Fe1 N2 179.24(8) 2_556 .
N1 Fe1 N2 91.49(8) . .
N3 Fe1 N2 89.51(8) 2_556 .
N5 Fe1 N2 86.40(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.340(3) .
C1 C2 1.405(4) .
C1 H1 0.9500 .
C2 C3 1.353(4) .
C2 H2 0.9500 .
C3 C4 1.428(3) .
C3 H3 0.9500 .
C4 C5 1.390(3) .
C4 N1 1.397(3) .
C5 C6 1.406(3) .
C5 C22 1.492(3) .
C6 N2 1.393(3) .
C6 C7 1.419(3) .
C7 C8 1.371(3) .
C7 H7 0.9500 .
C8 C9 1.415(3) .
C8 C10 1.526(3) .
C9 N2 1.349(3) .
C9 H9 0.9500 .
C10 C12 1.516(3) .
C10 C21 1.526(4) .
C10 C20 1.556(4) .
C11 N3 1.331(3) .
C11 C12 1.407(3) .
C11 H11 0.9500 .
C12 C13 1.371(3) .
C13 C14 1.432(3) .
C13 H13 0.9500 .
C14 C15 1.390(3) .
C14 N3 1.399(3) .
C15 C16 1.403(3) .
C15 C28 1.493(3) .
C16 N4 1.398(3) .
C16 C17 1.427(3) .
C17 C18 1.368(4) .
C17 H17 0.9500 .
C18 C19 1.397(4) .
C18 H18 0.9500 .
C19 N4 1.337(3) .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.386(4) .
C22 C23 1.397(4) .
C23 C24 1.395(4) .
C23 H23 0.9500 .
C24 C25 1.364(6) .
C24 H24 0.9500 .
C25 C26 1.358(6) .
C25 H25 0.9500 .
C26 C27 1.408(5) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.371(4) .
C28 C33 1.400(4) .
C29 C30 1.423(5) .
C29 H29 0.9500 .
C30 C31 1.372(6) .
C30 H30 0.9500 .
C31 C32 1.345(6) .
C31 H31 0.9500 .
C32 C33 1.375(4) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 N5 1.338(3) .
C34 C35 1.407(3) .
C34 H34 0.9500 .
C35 C36 1.370(3) .
C35 H35 0.9500 .
C36 C37 1.425(3) .
C36 H36 0.9500 .
C37 N5 1.397(3) .
C37 C38 1.403(3) .
C38 C39 1.396(3) .
C38 C45 1.497(3) .
C39 N6 1.401(3) .
C39 C40 1.421(3) .
C40 C41 1.378(3) .
C40 H40 0.9500 .
C41 C42 1.414(3) .
C41 C43 1.525(3) .
C42 N6 1.336(3) .
C42 H42 0.9500 .
C43 C41 1.525(3) 2_556
C43 C44 1.533(3) 2_556
C43 C44 1.533(3) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C50 1.370(4) .
C45 C46 1.373(4) .
C46 C47 1.400(5) .
C46 H46 0.9500 .
C47 C48 1.369(6) .
C47 H47 0.9500 .
C48 C49 1.353(5) .
C48 H48 0.9500 .
C49 C50 1.389(4) .
C49 H49 0.9500 .
C50 H50 0.9500 .
N1 Fe1 1.9688(19) .
N2 Fe1 1.9802(19) .
N3 Fe1 1.9728(19) 2_556
N4 Fe1 1.9589(19) 2_556
N5 Fe1 1.978(2) .
N6 Fe1 1.9528(19) .
Fe1 N4 1.9589(19) 2_556
Fe1 N3 1.9728(19) 2_556
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_4
N1 C1 C2 C3 0.4(3) .
C1 C2 C3 C4 -0.1(3) .
C2 C3 C4 C5 179.3(2) .
C2 C3 C4 N1 -0.1(3) .
N1 C4 C5 C6 -1.1(4) .
C3 C4 C5 C6 179.6(2) .
N1 C4 C5 C22 177.4(2) .
C3 C4 C5 C22 -1.9(4) .
C4 C5 C6 N2 -2.2(4) .
C22 C5 C6 N2 179.3(2) .
C4 C5 C6 C7 172.2(2) .
C22 C5 C6 C7 -6.3(4) .
N2 C6 C7 C8 -0.4(3) .
C5 C6 C7 C8 -175.5(2) .
C6 C7 C8 C9 0.6(3) .
C6 C7 C8 C10 -178.7(2) .
C7 C8 C9 N2 -0.6(3) .
C10 C8 C9 N2 178.7(2) .
C7 C8 C10 C12 -149.5(3) .
C9 C8 C10 C12 31.4(4) .
C7 C8 C10 C21 88.9(3) .
C9 C8 C10 C21 -90.2(3) .
C7 C8 C10 C20 -30.8(4) .
C9 C8 C10 C20 150.2(3) .
N3 C11 C12 C13 -0.8(3) .
N3 C11 C12 C10 174.9(2) .
C21 C10 C12 C13 -1.3(4) .
C8 C10 C12 C13 -121.6(3) .
C20 C10 C12 C13 118.4(3) .
C21 C10 C12 C11 -175.8(3) .
C8 C10 C12 C11 63.9(3) .
C20 C10 C12 C11 -56.0(3) .
C11 C12 C13 C14 0.4(3) .
C10 C12 C13 C14 -174.8(2) .
C12 C13 C14 C15 177.4(2) .
C12 C13 C14 N3 0.0(3) .
N3 C14 C15 C16 2.6(4) .
C13 C14 C15 C16 -174.4(2) .
N3 C14 C15 C28 -178.2(2) .
C13 C14 C15 C28 4.8(4) .
C14 C15 C16 N4 -0.8(4) .
C28 C15 C16 N4 179.9(2) .
C14 C15 C16 C17 176.9(2) .
C28 C15 C16 C17 -2.3(4) .
N4 C16 C17 C18 0.8(3) .
C15 C16 C17 C18 -177.3(2) .
C16 C17 C18 C19 -1.1(3) .
C17 C18 C19 N4 1.1(3) .
C4 C5 C22 C27 118.2(3) .
C6 C5 C22 C27 -63.2(3) .
C4 C5 C22 C23 -61.9(3) .
C6 C5 C22 C23 116.7(3) .
C27 C22 C23 C24 0.3(4) .
C5 C22 C23 C24 -179.6(2) .
C22 C23 C24 C25 0.7(4) .
C23 C24 C25 C26 -0.6(5) .
C24 C25 C26 C27 -0.4(5) .
C23 C22 C27 C26 -1.3(4) .
C5 C22 C27 C26 178.6(3) .
C25 C26 C27 C22 1.4(5) .
C14 C15 C28 C29 64.6(3) .
C16 C15 C28 C29 -116.2(3) .
C14 C15 C28 C33 -116.6(3) .
C16 C15 C28 C33 62.7(3) .
C33 C28 C29 C30 -0.4(4) .
C15 C28 C29 C30 178.5(3) .
C28 C29 C30 C31 -0.1(5) .
C29 C30 C31 C32 1.2(6) .
C30 C31 C32 C33 -1.8(6) .
C31 C32 C33 C28 1.4(5) .
C29 C28 C33 C32 -0.3(4) .
C15 C28 C33 C32 -179.2(3) .
N5 C34 C35 C36 1.0(3) .
C34 C35 C36 C37 -0.8(3) .
C35 C36 C37 N5 0.3(3) .
C35 C36 C37 C38 -175.5(2) .
N5 C37 C38 C39 -4.4(4) .
C36 C37 C38 C39 170.8(2) .
N5 C37 C38 C45 174.5(2) .
C36 C37 C38 C45 -10.2(4) .
C37 C38 C39 N6 8.8(4) .
C45 C38 C39 N6 -170.2(2) .
C37 C38 C39 C40 -165.0(2) .
C45 C38 C39 C40 16.0(4) .
C38 C39 C40 C41 172.5(2) .
N6 C39 C40 C41 -2.0(3) .
C39 C40 C41 C42 1.8(3) .
C39 C40 C41 C43 -178.4(2) .
C40 C41 C42 N6 -1.0(3) .
C43 C41 C42 N6 179.2(2) .
C40 C41 C43 C41 -122.6(3) 2_556
C42 C41 C43 C41 57.14(19) 2_556
C40 C41 C43 C44 117.7(3) 2_556
C42 C41 C43 C44 -62.6(3) 2_556
C40 C41 C43 C44 -3.0(4) .
C42 C41 C43 C44 176.7(2) .
C39 C38 C45 C50 -113.6(3) .
C37 C38 C45 C50 67.4(3) .
C39 C38 C45 C46 62.6(3) .
C37 C38 C45 C46 -116.4(3) .
C50 C45 C46 C47 -6.6(5) .
C38 C45 C46 C47 177.1(3) .
C45 C46 C47 C48 1.8(7) .
C46 C47 C48 C49 4.8(7) .
C47 C48 C49 C50 -6.5(6) .
C46 C45 C50 C49 5.0(5) .
C38 C45 C50 C49 -178.8(3) .
C48 C49 C50 C45 1.6(6) .
C2 C1 N1 C4 -0.4(3) .
C2 C1 N1 Fe1 178.98(18) .
C5 C4 N1 C1 -179.1(2) .
C3 C4 N1 C1 0.3(3) .
C5 C4 N1 Fe1 1.5(3) .
C3 C4 N1 Fe1 -179.07(16) .
C8 C9 N2 C6 0.3(3) .
C8 C9 N2 Fe1 170.74(16) .
C5 C6 N2 C9 175.3(2) .
C7 C6 N2 C9 0.0(3) .
C5 C6 N2 Fe1 4.9(3) .
C7 C6 N2 Fe1 -170.35(15) .
C12 C11 N3 C14 0.8(3) .
C12 C11 N3 Fe1 -174.15(16) 2_556
C15 C14 N3 C11 -178.0(2) .
C13 C14 N3 C11 -0.5(3) .
C15 C14 N3 Fe1 -3.3(3) 2_556
C13 C14 N3 Fe1 174.25(16) 2_556
C18 C19 N4 C16 -0.6(3) .
C18 C19 N4 Fe1 177.53(17) 2_556
C15 C16 N4 C19 178.0(2) .
C17 C16 N4 C19 -0.1(3) .
C15 C16 N4 Fe1 -0.1(3) 2_556
C17 C16 N4 Fe1 -178.20(16) 2_556
C35 C34 N5 C37 -0.8(3) .
C35 C34 N5 Fe1 -169.33(16) .
C38 C37 N5 C34 176.3(2) .
C36 C37 N5 C34 0.3(3) .
C38 C37 N5 Fe1 -15.1(3) .
C36 C37 N5 Fe1 168.89(16) .
C41 C42 N6 C39 -0.2(3) .
C41 C42 N6 Fe1 179.29(15) .
C38 C39 N6 C42 -173.5(2) .
C40 C39 N6 C42 1.4(3) .
C38 C39 N6 Fe1 7.0(3) .
C40 C39 N6 Fe1 -178.12(16) .
C42 N6 Fe1 N4 68.90(19) 2_556
C39 N6 Fe1 N4 -111.7(2) 2_556
C42 N6 Fe1 N1 54.0(12) .
C39 N6 Fe1 N1 -126.5(11) .
C42 N6 Fe1 N3 -21.70(19) 2_556
C39 N6 Fe1 N3 157.72(19) 2_556
C42 N6 Fe1 N5 162.34(19) .
C39 N6 Fe1 N5 -18.2(2) .
C42 N6 Fe1 N2 -111.28(19) .
C39 N6 Fe1 N2 68.1(2) .
C1 N1 Fe1 N6 16.0(13) .
C4 N1 Fe1 N6 -164.7(11) .
C1 N1 Fe1 N4 1.1(2) 2_556
C4 N1 Fe1 N4 -179.6(2) 2_556
C1 N1 Fe1 N3 91.8(2) 2_556
C4 N1 Fe1 N3 -88.9(2) 2_556
C1 N1 Fe1 N5 -92.3(2) .
C4 N1 Fe1 N5 87.0(2) .
C1 N1 Fe1 N2 -178.7(2) .
C4 N1 Fe1 N2 0.6(2) .
C34 N5 Fe1 N6 -171.8(2) .
C37 N5 Fe1 N6 21.81(19) .
C34 N5 Fe1 N4 -85.0(2) 2_556
C37 N5 Fe1 N4 108.61(19) 2_556
C34 N5 Fe1 N1 4.4(2) .
C37 N5 Fe1 N1 -162.04(19) .
C34 N5 Fe1 N3 82.5(11) 2_556
C37 N5 Fe1 N3 -83.9(11) 2_556
C34 N5 Fe1 N2 95.7(2) .
C37 N5 Fe1 N2 -70.65(19) .
C9 N2 Fe1 N6 6.9(2) .
C6 N2 Fe1 N6 175.37(19) .
C9 N2 Fe1 N4 20(7) 2_556
C6 N2 Fe1 N4 -171(100) 2_556
C9 N2 Fe1 N1 -172.0(2) .
C6 N2 Fe1 N1 -3.6(2) .
C9 N2 Fe1 N3 -84.6(2) 2_556
C6 N2 Fe1 N3 83.84(19) 2_556
C9 N2 Fe1 N5 96.4(2) .
C6 N2 Fe1 N5 -95.20(19) .
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 0.250 -0.250 0.000 343 119 ' '
2 0.250 0.250 0.500 343 119 ' '
3 0.750 -0.250 0.500 343 119 ' '
4 0.750 0.250 1.000 343 119 ' '
