#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106058.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_7106058
loop_
_publ_author_name
'Bin Liu'
'Yin Zhang'
'Daichao Xu'
'Wanzhi Chen'
_publ_section_title
;
 Facile Synthesis of Metal N-Heterocyclic Carbene Complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              2883
_journal_paper_doi               10.1039/c0cc05260d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C32 H29 F12 Fe N11 P2'
_chemical_formula_weight         913.45
_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                99.94(3)
_cell_angle_beta                 100.94(3)
_cell_angle_gamma                110.39(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6700(19)
_cell_length_b                   12.620(3)
_cell_length_c                   17.400(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1887.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9579
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.8819
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.1144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3355
_refine_ls_wR_factor_ref         0.3609
_reflns_number_gt                3422
_reflns_number_total             6456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC05260D.TXT
_cod_data_source_block           09
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1887.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106058
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
C1 C 0.5656(14) 0.8413(9) 0.6336(7) 0.075(3) Uani 1 1 d . . .
C2 C 0.9781(11) 0.8693(8) 0.5698(5) 0.057(2) Uani 1 1 d . . .
C3 C 1.0963(10) 1.1623(7) 0.7655(5) 0.052(2) Uani 1 1 d . . .
C5 C 1.1147(11) 0.9903(7) 0.7936(5) 0.052(2) Uani 1 1 d . . .
C7 C 0.8528(10) 0.9424(7) 0.8349(5) 0.050(2) Uani 1 1 d . . .
C9 C 0.8063(12) 0.7426(7) 0.8125(5) 0.062(2) Uani 1 1 d . . .
C12 C 1.1547(13) 1.2741(8) 0.7634(7) 0.076(3) Uani 1 1 d . . .
H12 H 1.2559 1.3218 0.7912 0.092 Uiso 1 1 calc R . .
C13 C 1.0640(15) 1.3181(8) 0.7198(6) 0.077(3) Uani 1 1 d . . .
H13 H 1.1020 1.3955 0.7171 0.093 Uiso 1 1 calc R . .
C14 C 0.8691(11) 1.1309(8) 0.6835(6) 0.060(2) Uani 1 1 d . . .
H14 H 0.7698 1.0803 0.6541 0.072 Uiso 1 1 calc R . .
C15 C 0.9142(14) 1.2432(8) 0.6800(6) 0.072(3) Uani 1 1 d . . .
H15 H 0.8467 1.2696 0.6518 0.087 Uiso 1 1 calc R . .
C16 C 1.3273(13) 1.1571(9) 0.8573(7) 0.078(3) Uani 1 1 d . . .
H16 H 1.3938 1.2355 0.8739 0.094 Uiso 1 1 calc R . .
C17 C 1.3542(12) 1.0665(10) 0.8773(6) 0.077(3) Uani 1 1 d . . .
H17 H 1.4427 1.0710 0.9123 0.092 Uiso 1 1 calc R . .
C18 C 1.2267(12) 0.8542(9) 0.8364(6) 0.069(3) Uani 1 1 d . . .
C20 C 1.276(2) 0.7333(12) 0.9082(8) 0.123(6) Uani 1 1 d . . .
H20 H 1.2990 0.7170 0.9581 0.148 Uiso 1 1 calc R . .
C21 C 0.7774(14) 0.8635(8) 0.9349(6) 0.077(3) Uani 1 1 d . . .
H21 H 0.7428 0.8088 0.9638 0.092 Uiso 1 1 calc R . .
C22 C 0.8025(15) 0.9735(10) 0.9550(6) 0.085(3) Uani 1 1 d . . .
H22 H 0.7949 1.0134 1.0032 0.102 Uiso 1 1 calc R . .
C23 C 0.7571(16) 0.6334(8) 0.8283(6) 0.091(4) Uani 1 1 d . . .
H23 H 0.7350 0.6253 0.8772 0.109 Uiso 1 1 calc R . .
C25 C 0.8592(11) 1.1383(7) 0.8934(5) 0.055(2) Uani 1 1 d . . .
C26 C 0.7476(13) 1.1586(10) 0.8487(7) 0.084(3) Uani 1 1 d . . .
H26 H 0.6601 1.0977 0.8139 0.100 Uiso 1 1 calc R . .
C27 C 1.0084(17) 1.3312(9) 0.9450(9) 0.108(4) Uani 1 1 d . . .
H27 H 1.0990 1.3906 0.9783 0.129 Uiso 1 1 calc R . .
C28 C 0.8997(16) 1.3613(9) 0.9033(7) 0.086(3) Uani 1 1 d . . .
H28 H 0.9160 1.4394 0.9072 0.103 Uiso 1 1 calc R . .
C29 C 1.0100(14) 0.8449(10) 0.4938(6) 0.081(3) Uani 1 1 d . . .
H29A H 0.9282 0.8424 0.4516 0.122 Uiso 1 1 calc R . .
H29B H 1.0191 0.7707 0.4842 0.122 Uiso 1 1 calc R . .
H29C H 1.1044 0.9052 0.4943 0.122 Uiso 1 1 calc R . .
C30 C 0.4153(13) 0.8079(14) 0.5858(9) 0.122(5) Uani 1 1 d . . .
H30A H 0.3746 0.8636 0.6051 0.183 Uiso 1 1 calc R . .
H30B H 0.3524 0.7318 0.5892 0.183 Uiso 1 1 calc R . .
H30C H 0.4161 0.8055 0.5304 0.183 Uiso 1 1 calc R . .
C31 C 0.7676(17) 1.2742(11) 0.8563(9) 0.104(4) Uani 1 1 d . . .
H31 H 0.6898 1.2921 0.8288 0.125 Uiso 1 1 calc R . .
C32 C 1.192(2) 0.7708(13) 0.7662(7) 0.129(6) Uani 1 1 d . . .
H32 H 1.1556 0.7830 0.7164 0.155 Uiso 1 1 calc R . .
C33 C 1.209(2) 0.6746(14) 0.7696(9) 0.154(8) Uani 1 1 d . . .
H33 H 1.1905 0.6191 0.7219 0.185 Uiso 1 1 calc R . .
C34 C 1.255(3) 0.6539(15) 0.8423(10) 0.190(11) Uani 1 1 d . . .
H34 H 1.2710 0.5860 0.8454 0.228 Uiso 1 1 calc R . .
C35 C 0.742(2) 0.5405(10) 0.7726(8) 0.120(5) Uani 1 1 d . . .
H35 H 0.7025 0.4656 0.7801 0.144 Uiso 1 1 calc R . .
C36 C 0.7861(19) 0.5583(10) 0.7037(9) 0.116(5) Uani 1 1 d . . .
H36 H 0.7775 0.4940 0.6648 0.140 Uiso 1 1 calc R . .
C37 C 0.8410(17) 0.6643(8) 0.6906(7) 0.102(4) Uani 1 1 d . . .
H37 H 0.8737 0.6729 0.6443 0.122 Uiso 1 1 calc R . .
F1 F 0.4186(13) 0.7480(12) 0.3820(11) 0.234(7) Uani 1 1 d . . .
F2 F -0.0542(13) 0.3794(7) 0.4365(5) 0.156(4) Uani 1 1 d . . .
F3 F 0.4009(11) 0.3760(6) 0.0047(5) 0.141(3) Uani 1 1 d . . .
F4 F 0.4072(15) 0.5578(8) 0.0407(12) 0.229(8) Uani 1 1 d . . .
F5 F 0.6496(19) 0.7819(19) 0.4266(13) 0.318(12) Uani 1 1 d . . .
F6 F 0.616(3) 0.9265(14) 0.4532(10) 0.292(10) Uani 1 1 d . . .
F7 F 0.7297(13) 0.9045(13) 0.3650(8) 0.227(7) Uani 1 1 d . . .
F8 F 0.504(2) 0.9087(13) 0.3340(12) 0.280(10) Uani 1 1 d . . .
F9 F 0.5413(17) 0.7554(11) 0.2928(8) 0.215(6) Uani 1 1 d . . .
F10 F 0.583(2) 0.5260(10) 0.0847(7) 0.268(10) Uani 1 1 d . . .
F11 F 0.007(3) 0.5593(13) 0.4348(8) 0.281(11) Uani 1 1 d . . .
F12 F 0.1498(14) 0.5142(19) 0.4968(14) 0.310(12) Uani 1 1 d . . .
Fe1 Fe 0.90305(14) 0.92316(9) 0.73386(7) 0.0499(5) Uani 1 1 d . . .
N1 N 0.6887(10) 0.8742(6) 0.6718(5) 0.0572(18) Uani 1 1 d . . .
N2 N 0.9509(8) 0.8854(6) 0.6299(4) 0.0526(17) Uani 1 1 d . . .
N3 N 0.9532(8) 1.0865(5) 0.7248(4) 0.0439(15) Uani 1 1 d . . .
N4 N 0.8493(10) 0.7595(6) 0.7442(5) 0.067(2) Uani 1 1 d . . .
N5 N 0.8426(9) 1.0219(6) 0.8930(4) 0.0565(18) Uani 1 1 d . . .
N6 N 0.8125(9) 0.8432(6) 0.8612(4) 0.062(2) Uani 1 1 d . . .
N7 N 1.1800(9) 1.1088(6) 0.8067(4) 0.0565(18) Uani 1 1 d . . .
N8 N 1.2273(9) 0.9659(7) 0.8366(4) 0.0607(19) Uani 1 1 d . . .
N9 N 0.9910(10) 1.2225(7) 0.9404(6) 0.087(3) Uani 1 1 d . . .
N10 N 1.2671(15) 0.8364(9) 0.9069(5) 0.104(4) Uani 1 1 d . . .
P1 P 0.5000 0.5000 0.0000 0.0606(9) Uani 1 2 d S . .
P2 P 0.0000 0.5000 0.5000 0.0698(11) Uani 1 2 d S . .
P3 P 0.5762(4) 0.8408(4) 0.3770(2) 0.0967(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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N1 C1 C30 176.3(12) . . ?
N2 C2 C29 178.1(10) . . ?
C12 C3 N3 124.0(8) . . ?
C12 C3 N7 123.8(9) . . ?
N3 C3 N7 112.1(7) . . ?
N8 C5 N7 103.1(8) . . ?
N8 C5 Fe1 143.3(6) . . ?
N7 C5 Fe1 113.2(6) . . ?
N5 C7 N6 104.0(7) . . ?
N5 C7 Fe1 142.3(6) . . ?
N6 C7 Fe1 113.7(6) . . ?
N4 C9 N6 112.9(7) . . ?
N4 C9 C23 122.3(8) . . ?
N6 C9 C23 124.8(8) . . ?
C3 C12 C13 119.5(10) . . ?
C3 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C15 117.7(9) . . ?
C12 C13 H13 121.2 . . ?
C15 C13 H13 121.2 . . ?
N3 C14 C15 125.6(10) . . ?
N3 C14 H14 117.2 . . ?
C15 C14 H14 117.2 . . ?
C14 C15 C13 117.9(10) . . ?
C14 C15 H15 121.1 . . ?
C13 C15 H15 121.1 . . ?
C17 C16 N7 105.4(9) . . ?
C17 C16 H16 127.3 . . ?
N7 C16 H16 127.3 . . ?
C16 C17 N8 107.8(9) . . ?
C16 C17 H17 126.1 . . ?
N8 C17 H17 126.1 . . ?
N10 C18 C32 121.7(10) . . ?
N10 C18 N8 116.0(8) . . ?
C32 C18 N8 122.2(9) . . ?
C34 C20 N10 123.2(12) . . ?
C34 C20 H20 118.4 . . ?
N10 C20 H20 118.4 . . ?
C22 C21 N6 106.3(8) . . ?
C22 C21 H21 126.9 . . ?
N6 C21 H21 126.9 . . ?
C21 C22 N5 108.6(9) . . ?
C21 C22 H22 125.7 . . ?
N5 C22 H22 125.7 . . ?
C35 C23 C9 119.2(10) . . ?
C35 C23 H23 120.4 . . ?
C9 C23 H23 120.4 . . ?
C26 C25 N9 123.8(9) . . ?
C26 C25 N5 120.4(9) . . ?
N9 C25 N5 115.8(9) . . ?
C25 C26 C31 117.1(11) . . ?
C25 C26 H26 121.4 . . ?
C31 C26 H26 121.4 . . ?
N9 C27 C28 123.0(12) . . ?
N9 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C31 C28 C27 117.9(10) . . ?
C31 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C2 C29 H29A 109.5 . . ?
C2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C30 H30A 109.5 . . ?
C1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 C26 120.3(12) . . ?
C28 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C33 C32 C18 119.3(12) . . ?
C33 C32 H32 120.3 . . ?
C18 C32 H32 120.3 . . ?
C32 C33 C34 120.6(13) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C20 C34 C33 117.7(12) . . ?
C20 C34 H34 121.2 . . ?
C33 C34 H34 121.2 . . ?
C23 C35 C36 118.1(11) . . ?
C23 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C37 C36 C35 122.4(11) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C36 C37 N4 120.6(11) . . ?
C36 C37 H37 119.7 . . ?
N4 C37 H37 119.7 . . ?
C7 Fe1 C5 88.1(3) . . ?
C7 Fe1 N1 92.2(3) . . ?
C5 Fe1 N1 172.8(3) . . ?
C7 Fe1 N2 173.7(3) . . ?
C5 Fe1 N2 92.6(3) . . ?
N1 Fe1 N2 87.9(3) . . ?
C7 Fe1 N3 97.6(3) . . ?
C5 Fe1 N3 81.2(3) . . ?
N1 Fe1 N3 91.6(3) . . ?
N2 Fe1 N3 88.7(3) . . ?
C7 Fe1 N4 81.4(3) . . ?
C5 Fe1 N4 99.4(3) . . ?
N1 Fe1 N4 87.7(3) . . ?
N2 Fe1 N4 92.3(3) . . ?
N3 Fe1 N4 178.8(3) . . ?
C1 N1 Fe1 176.5(8) . . ?
C2 N2 Fe1 176.3(7) . . ?
C14 N3 C3 115.2(7) . . ?
C14 N3 Fe1 129.9(6) . . ?
C3 N3 Fe1 114.9(5) . . ?
C37 N4 C9 117.2(8) . . ?
C37 N4 Fe1 128.8(7) . . ?
C9 N4 Fe1 113.8(6) . . ?
C7 N5 C22 110.3(8) . . ?
C7 N5 C25 128.1(7) . . ?
C22 N5 C25 121.5(7) . . ?
C7 N6 C9 118.2(7) . . ?
C7 N6 C21 110.6(7) . . ?
C9 N6 C21 131.1(7) . . ?
C5 N7 C16 112.4(8) . . ?
C5 N7 C3 117.8(8) . . ?
C16 N7 C3 129.8(8) . . ?
C5 N8 C17 111.3(8) . . ?
C5 N8 C18 126.7(8) . . ?
C17 N8 C18 121.8(9) . . ?
C27 N9 C25 117.7(10) . . ?
C18 N10 C20 117.2(10) . . ?
F10 P1 F10 180.0(10) . 2_665 ?
F10 P1 F4 80.3(11) . . ?
F10 P1 F4 99.7(11) 2_665 . ?
F10 P1 F4 99.7(11) . 2_665 ?
F10 P1 F4 80.3(11) 2_665 2_665 ?
F4 P1 F4 180.0(13) . 2_665 ?
F10 P1 F3 89.2(6) . . ?
F10 P1 F3 90.8(6) 2_665 . ?
F4 P1 F3 93.5(5) . . ?
F4 P1 F3 86.5(5) 2_665 . ?
F10 P1 F3 90.8(6) . 2_665 ?
F10 P1 F3 89.2(6) 2_665 2_665 ?
F4 P1 F3 86.5(5) . 2_665 ?
F4 P1 F3 93.5(5) 2_665 2_665 ?
F3 P1 F3 180.0(7) . 2_665 ?
F12 P2 F12 180.0(19) 2_566 . ?
F12 P2 F11 82.4(12) 2_566 2_566 ?
F12 P2 F11 97.6(12) . 2_566 ?
F12 P2 F11 97.6(12) 2_566 . ?
F12 P2 F11 82.4(12) . . ?
F11 P2 F11 180.000(9) 2_566 . ?
F12 P2 F2 93.8(8) 2_566 . ?
F12 P2 F2 86.2(8) . . ?
F11 P2 F2 89.9(6) 2_566 . ?
F11 P2 F2 90.1(6) . . ?
F12 P2 F2 86.2(8) 2_566 2_566 ?
F12 P2 F2 93.8(8) . 2_566 ?
F11 P2 F2 90.1(6) 2_566 2_566 ?
F11 P2 F2 89.9(6) . 2_566 ?
F2 P2 F2 180.0(4) . 2_566 ?
F6 P3 F5 84.1(12) . . ?
F6 P3 F8 90.4(11) . . ?
F5 P3 F8 174.4(12) . . ?
F6 P3 F7 90.0(9) . . ?
F5 P3 F7 87.4(10) . . ?
F8 P3 F7 93.3(12) . . ?
F6 P3 F9 175.8(9) . . ?
F5 P3 F9 97.5(12) . . ?
F8 P3 F9 88.1(9) . . ?
F7 P3 F9 86.3(8) . . ?
F6 P3 F1 99.5(9) . . ?
F5 P3 F1 85.5(10) . . ?
F8 P3 F1 94.8(10) . . ?
F7 P3 F1 167.5(9) . . ?
F9 P3 F1 84.5(8) . . ?
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
C1 N1 1.137(13) . ?
C1 C30 1.405(16) . ?
C2 N2 1.128(10) . ?
C2 C29 1.422(12) . ?
C3 C12 1.335(12) . ?
C3 N3 1.343(11) . ?
C3 N7 1.397(10) . ?
C5 N8 1.358(11) . ?
C5 N7 1.363(11) . ?
C5 Fe1 1.915(10) . ?
C7 N5 1.340(10) . ?
C7 N6 1.361(10) . ?
C7 Fe1 1.910(8) . ?
C9 N4 1.358(11) . ?
C9 N6 1.375(11) . ?
C9 C23 1.388(12) . ?
C12 C13 1.373(14) . ?
C12 H12 0.9300 . ?
C13 C15 1.382(15) . ?
C13 H13 0.9300 . ?
C14 N3 1.313(11) . ?
C14 C15 1.347(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.343(15) . ?
C16 N7 1.382(12) . ?
C16 H16 0.9300 . ?
C17 N8 1.375(13) . ?
C17 H17 0.9300 . ?
C18 N10 1.297(12) . ?
C18 C32 1.366(14) . ?
C18 N8 1.407(12) . ?
C20 C34 1.316(18) . ?
C20 N10 1.340(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.294(14) . ?
C21 N6 1.391(11) . ?
C21 H21 0.9300 . ?
C22 N5 1.382(11) . ?
C22 H22 0.9300 . ?
C23 C35 1.330(14) . ?
C23 H23 0.9300 . ?
C25 C26 1.334(14) . ?
C25 N9 1.336(12) . ?
C25 N5 1.419(11) . ?
C26 C31 1.382(15) . ?
C26 H26 0.9300 . ?
C27 N9 1.308(14) . ?
C27 C28 1.364(17) . ?
C27 H27 0.9300 . ?
C28 C31 1.350(16) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C32 C33 1.293(17) . ?
C32 H32 0.9300 . ?
C33 C34 1.359(19) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.375(17) . ?
C35 H35 0.9300 . ?
C36 C37 1.334(15) . ?
C36 H36 0.9300 . ?
C37 N4 1.355(12) . ?
C37 H37 0.9300 . ?
F1 P3 1.595(12) . ?
F2 P2 1.567(7) . ?
F3 P1 1.550(6) . ?
F4 P1 1.536(10) . ?
F5 P3 1.469(13) . ?
F6 P3 1.448(12) . ?
F7 P3 1.496(10) . ?
F8 P3 1.492(13) . ?
F9 P3 1.560(11) . ?
F10 P1 1.458(10) . ?
F11 P2 1.462(10) . ?
F12 P2 1.409(13) . ?
Fe1 N1 1.967(9) . ?
Fe1 N2 1.971(7) . ?
Fe1 N3 1.989(6) . ?
Fe1 N4 1.996(8) . ?
P1 F10 1.458(10) 2_665 ?
P1 F4 1.536(10) 2_665 ?
P1 F3 1.550(6) 2_665 ?
P2 F12 1.409(13) 2_566 ?
P2 F11 1.462(10) 2_566 ?
P2 F2 1.567(7) 2_566 ?
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
N3 C3 C12 C13 2.5(15) . . . . ?
N7 C3 C12 C13 178.6(8) . . . . ?
C3 C12 C13 C15 0.4(15) . . . . ?
N3 C14 C15 C13 3.4(15) . . . . ?
C12 C13 C15 C14 -3.1(15) . . . . ?
N7 C16 C17 N8 2.4(12) . . . . ?
N6 C21 C22 N5 4.1(14) . . . . ?
N4 C9 C23 C35 -4(2) . . . . ?
N6 C9 C23 C35 173.3(13) . . . . ?
N9 C25 C26 C31 -4.3(17) . . . . ?
N5 C25 C26 C31 175.8(10) . . . . ?
N9 C27 C28 C31 1(2) . . . . ?
C27 C28 C31 C26 -3(2) . . . . ?
C25 C26 C31 C28 4.1(19) . . . . ?
N10 C18 C32 C33 -5(3) . . . . ?
N8 C18 C32 C33 172.4(16) . . . . ?
C18 C32 C33 C34 3(3) . . . . ?
N10 C20 C34 C33 -6(4) . . . . ?
C32 C33 C34 C20 2(4) . . . . ?
C9 C23 C35 C36 4(2) . . . . ?
C23 C35 C36 C37 -1(3) . . . . ?
C35 C36 C37 N4 -3(3) . . . . ?
N5 C7 Fe1 C5 81.0(11) . . . . ?
N6 C7 Fe1 C5 -98.5(7) . . . . ?
N5 C7 Fe1 N1 -91.8(11) . . . . ?
N6 C7 Fe1 N1 88.7(7) . . . . ?
N5 C7 Fe1 N2 178(2) . . . . ?
N6 C7 Fe1 N2 -2(3) . . . . ?
N5 C7 Fe1 N3 0.1(11) . . . . ?
N6 C7 Fe1 N3 -179.4(6) . . . . ?
N5 C7 Fe1 N4 -179.2(11) . . . . ?
N6 C7 Fe1 N4 1.3(7) . . . . ?
N8 C5 Fe1 C7 80.2(9) . . . . ?
N7 C5 Fe1 C7 -90.8(6) . . . . ?
N8 C5 Fe1 N1 173(2) . . . . ?
N7 C5 Fe1 N1 2(3) . . . . ?
N8 C5 Fe1 N2 -93.5(9) . . . . ?
N7 C5 Fe1 N2 95.5(6) . . . . ?
N8 C5 Fe1 N3 178.2(10) . . . . ?
N7 C5 Fe1 N3 7.2(5) . . . . ?
N8 C5 Fe1 N4 -0.8(10) . . . . ?
N7 C5 Fe1 N4 -171.7(6) . . . . ?
C30 C1 N1 Fe1 -130(18) . . . . ?
C7 Fe1 N1 C1 -132(14) . . . . ?
C5 Fe1 N1 C1 136(13) . . . . ?
N2 Fe1 N1 C1 42(14) . . . . ?
N3 Fe1 N1 C1 130(14) . . . . ?
N4 Fe1 N1 C1 -51(14) . . . . ?
C29 C2 N2 Fe1 -152(24) . . . . ?
C7 Fe1 N2 C2 169(11) . . . . ?
C5 Fe1 N2 C2 -95(12) . . . . ?
N1 Fe1 N2 C2 78(12) . . . . ?
N3 Fe1 N2 C2 -14(12) . . . . ?
N4 Fe1 N2 C2 165(12) . . . . ?
C15 C14 N3 C3 -0.7(13) . . . . ?
C15 C14 N3 Fe1 -178.9(7) . . . . ?
C12 C3 N3 C14 -2.3(12) . . . . ?
N7 C3 N3 C14 -178.9(7) . . . . ?
C12 C3 N3 Fe1 176.1(8) . . . . ?
N7 C3 N3 Fe1 -0.4(8) . . . . ?
C7 Fe1 N3 C14 -98.8(7) . . . . ?
C5 Fe1 N3 C14 174.4(7) . . . . ?
N1 Fe1 N3 C14 -6.3(7) . . . . ?
N2 Fe1 N3 C14 81.5(7) . . . . ?
N4 Fe1 N3 C14 -65(15) . . . . ?
C7 Fe1 N3 C3 83.1(6) . . . . ?
C5 Fe1 N3 C3 -3.8(6) . . . . ?
N1 Fe1 N3 C3 175.5(6) . . . . ?
N2 Fe1 N3 C3 -96.6(6) . . . . ?
N4 Fe1 N3 C3 117(15) . . . . ?
C36 C37 N4 C9 3(2) . . . . ?
C36 C37 N4 Fe1 -172.4(11) . . . . ?
N6 C9 N4 C37 -177.3(10) . . . . ?
C23 C9 N4 C37 0.6(17) . . . . ?
N6 C9 N4 Fe1 -1.4(11) . . . . ?
C23 C9 N4 Fe1 176.6(9) . . . . ?
C7 Fe1 N4 C37 175.5(11) . . . . ?
C5 Fe1 N4 C37 -98.0(11) . . . . ?
N1 Fe1 N4 C37 82.9(11) . . . . ?
N2 Fe1 N4 C37 -4.9(11) . . . . ?
N3 Fe1 N4 C37 141(15) . . . . ?
C7 Fe1 N4 C9 0.1(7) . . . . ?
C5 Fe1 N4 C9 86.7(7) . . . . ?
N1 Fe1 N4 C9 -92.5(7) . . . . ?
N2 Fe1 N4 C9 179.7(7) . . . . ?
N3 Fe1 N4 C9 -34(15) . . . . ?
N6 C7 N5 C22 2.2(11) . . . . ?
Fe1 C7 N5 C22 -177.3(9) . . . . ?
N6 C7 N5 C25 -174.0(8) . . . . ?
Fe1 C7 N5 C25 6.4(17) . . . . ?
C21 C22 N5 C7 -4.2(14) . . . . ?
C21 C22 N5 C25 172.4(10) . . . . ?
C26 C25 N5 C7 75.2(13) . . . . ?
N9 C25 N5 C7 -104.7(11) . . . . ?
C26 C25 N5 C22 -100.7(12) . . . . ?
N9 C25 N5 C22 79.4(12) . . . . ?
N5 C7 N6 C9 177.7(8) . . . . ?
Fe1 C7 N6 C9 -2.6(11) . . . . ?
N5 C7 N6 C21 0.3(11) . . . . ?
Fe1 C7 N6 C21 -180.0(7) . . . . ?
N4 C9 N6 C7 2.6(13) . . . . ?
C23 C9 N6 C7 -175.3(10) . . . . ?
N4 C9 N6 C21 179.4(10) . . . . ?
C23 C9 N6 C21 1.5(19) . . . . ?
C22 C21 N6 C7 -2.9(13) . . . . ?
C22 C21 N6 C9 -179.8(11) . . . . ?
N8 C5 N7 C16 -1.1(9) . . . . ?
Fe1 C5 N7 C16 173.4(6) . . . . ?
N8 C5 N7 C3 175.6(7) . . . . ?
Fe1 C5 N7 C3 -10.0(9) . . . . ?
C17 C16 N7 C5 -0.9(11) . . . . ?
C17 C16 N7 C3 -177.0(9) . . . . ?
C12 C3 N7 C5 -169.8(9) . . . . ?
N3 C3 N7 C5 6.8(10) . . . . ?
C12 C3 N7 C16 6.2(15) . . . . ?
N3 C3 N7 C16 -177.3(8) . . . . ?
N7 C5 N8 C17 2.6(9) . . . . ?
Fe1 C5 N8 C17 -168.9(8) . . . . ?
N7 C5 N8 C18 -172.0(8) . . . . ?
Fe1 C5 N8 C18 16.5(14) . . . . ?
C16 C17 N8 C5 -3.3(12) . . . . ?
C16 C17 N8 C18 171.7(9) . . . . ?
N10 C18 N8 C5 -132.8(11) . . . . ?
C32 C18 N8 C5 49.8(16) . . . . ?
N10 C18 N8 C17 53.1(14) . . . . ?
C32 C18 N8 C17 -124.4(14) . . . . ?
C28 C27 N9 C25 -1(2) . . . . ?
C26 C25 N9 C27 2.8(17) . . . . ?
N5 C25 N9 C27 -177.3(10) . . . . ?
C32 C18 N10 C20 1(2) . . . . ?
N8 C18 N10 C20 -176.1(12) . . . . ?
C34 C20 N10 C18 4(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
1 0.500 0.500 0.500 154.7 -8.8
2 0.479 0.136 0.198 9.6 -0.2
3 0.521 0.864 0.801 9.6 -0.6
