#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:41:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180273 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/59/7115916.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_7115916
loop_
_publ_author_name
'S. Alan Cramer'
'Raul Hernandez Sanchez'
'Desirae F. Brakhage'
'David M. Jenkins'
_publ_section_title
;
 Probing the role of an FeIV tetrazene in catalytic aziridination
;
_journal_name_full               Chem.Commun.
_journal_page_first              13967
_journal_paper_doi               10.1039/C4cc05124F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C80 H66 Fe N12, 2(F6 P)'
_chemical_formula_sum            'C80 H66 F12 Fe N12 P2'
_chemical_formula_weight         1541.24
_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                102.749(2)
_cell_angle_beta                 104.4250(10)
_cell_angle_gamma                98.3270(10)
_cell_formula_units_Z            2
_cell_length_a                   15.1860(3)
_cell_length_b                   15.6438(4)
_cell_length_c                   17.8126(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3906.80(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57219
_diffrn_reflns_theta_full        27.27
_diffrn_reflns_theta_max         27.27
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.699
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         17362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.699
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0552
_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)+(0.1380P)²+7.9552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                11613
_reflns_number_total             17362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05124f2.cif
_cod_data_source_block           Iron(IV)Tetrazene
_cod_original_cell_volume        3906.80(15)
_cod_database_code               7115916
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
Fe1 Fe 0.51786(2) 0.71187(2) 0.66441(2) 0.01453(10) Uani 1 1 d .
N12 N 0.60467(15) 0.63479(14) 0.67956(13) 0.0166(4) Uani 1 1 d .
C37 C 0.7793(2) 0.99170(19) 0.89354(16) 0.0215(6) Uani 1 1 d .
C10 C 0.71076(18) 0.88378(18) 0.60342(15) 0.0162(5) Uani 1 1 d .
C61 C 0.20327(18) 0.81159(19) 0.51137(16) 0.0186(5) Uani 1 1 d .
N6 N 0.61785(14) 0.74924(14) 0.55182(13) 0.0153(4) Uani 1 1 d .
N10 N 0.48241(15) 0.52488(15) 0.61384(14) 0.0193(5) Uani 1 1 d .
C3 C 0.59824(17) 0.78348(17) 0.62061(15) 0.0158(5) Uani 1 1 d .
C59 C 0.1732(2) 0.6311(2) 0.24678(18) 0.0276(7) Uani 1 1 d .
H59 H 0.1196 0.5847 0.2196 0.033 Uiso 1 1 calc R
C1 C 0.43210(17) 0.73418(17) 0.72836(15) 0.0160(5) Uani 1 1 d .
N11 N 0.57087(15) 0.54617(15) 0.64922(14) 0.0184(5) Uani 1 1 d .
C14 C 0.32693(17) 0.74056(17) 0.45906(16) 0.0157(5) Uani 1 1 d .
P1 P 0.0000 0.5000 0.0000 0.0226(2) Uani 1 2 d S
F7 F 0.00399(13) 0.50202(13) 0.09146(10) 0.0339(4) Uani 1 1 d .
F9 F 0.04180(14) 0.60565(12) 0.02672(11) 0.0392(5) Uani 1 1 d .
P2 P 0.5000 1.0000 0.5000 0.0182(2) Uani 1 2 d S
F10 F 0.60127(11) 1.03225(12) 0.49189(11) 0.0295(4) Uani 1 1 d .
F12 F 0.51197(12) 0.89751(11) 0.48039(11) 0.0294(4) Uani 1 1 d .
F11 F 0.45521(12) 0.98901(12) 0.40585(10) 0.0287(4) Uani 1 1 d .
P3 P 0.54711(8) 0.91500(8) 0.19067(9) 0.0688(4) Uani 1 1 d .
C2 C 0.59859(17) 0.79227(18) 0.76920(16) 0.0162(5) Uani 1 1 d .
C4 C 0.42905(17) 0.74966(17) 0.58000(15) 0.0150(5) Uani 1 1 d .
C16 C 0.35549(18) 0.83899(18) 0.66851(15) 0.0171(5) Uani 1 1 d .
H16A H 0.2965 0.8601 0.6638 0.021 Uiso 1 1 calc R
H16B H 0.4077 0.8920 0.6905 0.021 Uiso 1 1 calc R
C17 C 0.31491(18) 0.77264(18) 0.77799(15) 0.0173(5) Uani 1 1 d .
C11 C 0.68704(17) 0.80954(17) 0.53999(16) 0.0161(5) Uani 1 1 d .
C5 C 0.48970(17) 0.63860(18) 0.81371(16) 0.0174(5) Uani 1 1 d .
H5A H 0.4937 0.5965 0.7648 0.021 Uiso 1 1 calc R
H5B H 0.4631 0.6027 0.8453 0.021 Uiso 1 1 calc R
C9 C 0.64668(19) 0.92583(17) 0.72427(15) 0.0169(5) Uani 1 1 d .
H9A H 0.5877 0.9472 0.7136 0.020 Uiso 1 1 calc R
H9B H 0.6990 0.9786 0.7438 0.020 Uiso 1 1 calc R
C6 C 0.58741(18) 0.69084(18) 0.86381(16) 0.0190(5) Uani 1 1 d .
H6A H 0.5869 0.7118 0.9203 0.023 Uiso 1 1 calc R
H6B H 0.6302 0.6488 0.8625 0.023 Uiso 1 1 calc R
C13 C 0.46858(18) 0.68372(18) 0.44945(15) 0.0165(5) Uani 1 1 d .
H13A H 0.4819 0.7250 0.4169 0.020 Uiso 1 1 calc R
H13B H 0.4311 0.6262 0.4116 0.020 Uiso 1 1 calc R
C7 C 0.69762(18) 0.83707(19) 0.89675(16) 0.0199(6) Uani 1 1 d .
C15 C 0.29223(18) 0.78172(17) 0.51647(15) 0.0160(5) Uani 1 1 d .
C12 C 0.56027(17) 0.66669(17) 0.49474(15) 0.0166(5) Uani 1 1 d .
H12A H 0.5482 0.6212 0.5238 0.020 Uiso 1 1 calc R
H12B H 0.5935 0.6430 0.4561 0.020 Uiso 1 1 calc R
C18 C 0.35612(18) 0.72024(19) 0.82169(16) 0.0187(5) Uani 1 1 d .
C8 C 0.71268(18) 0.90467(18) 0.86220(16) 0.0192(5) Uani 1 1 d .
N8 N 0.35720(14) 0.78918(15) 0.59000(13) 0.0157(4) Uani 1 1 d .
N1 N 0.36376(14) 0.78052(15) 0.72183(13) 0.0154(4) Uani 1 1 d .
N5 N 0.65246(14) 0.86650(14) 0.65095(13) 0.0151(4) Uani 1 1 d .
N2 N 0.42781(15) 0.69749(15) 0.79002(13) 0.0177(5) Uani 1 1 d .
N3 N 0.62618(15) 0.76917(15) 0.83946(13) 0.0168(4) Uani 1 1 d .
N7 N 0.41129(14) 0.72176(14) 0.49857(13) 0.0147(4) Uani 1 1 d .
N4 N 0.65069(15) 0.87569(15) 0.78447(13) 0.0168(4) Uani 1 1 d .
C25 C 0.33177(19) 0.68672(19) 0.88640(16) 0.0207(6) Uani 1 1 d .
C20 C 0.16094(19) 0.8051(2) 0.71521(17) 0.0227(6) Uani 1 1 d .
H20 H 0.1611 0.7701 0.6644 0.027 Uiso 1 1 calc R
C22 C 0.0859(2) 0.8972(2) 0.79576(19) 0.0277(6) Uani 1 1 d .
H22 H 0.0363 0.9270 0.7995 0.033 Uiso 1 1 calc R
C19 C 0.23483(18) 0.81422(18) 0.78394(17) 0.0197(5) Uani 1 1 d .
C24 C 0.23163(19) 0.8629(2) 0.85868(17) 0.0235(6) Uani 1 1 d .
H24 H 0.2806 0.8684 0.9057 0.028 Uiso 1 1 calc R
C26 C 0.2429(2) 0.6356(2) 0.87158(18) 0.0253(6) Uani 1 1 d .
H26 H 0.1991 0.6226 0.8200 0.030 Uiso 1 1 calc R
C27 C 0.2183(2) 0.6037(2) 0.93154(19) 0.0295(7) Uani 1 1 d .
H27 H 0.1574 0.5695 0.9213 0.035 Uiso 1 1 calc R
C30 C 0.3945(2) 0.7062(2) 0.96250(18) 0.0267(6) Uani 1 1 d .
H30 H 0.4546 0.7423 0.9737 0.032 Uiso 1 1 calc R
C21 C 0.0878(2) 0.8471(2) 0.72142(19) 0.0272(6) Uani 1 1 d .
H21 H 0.0386 0.8417 0.6746 0.033 Uiso 1 1 calc R
C28 C 0.2825(2) 0.6215(2) 1.00694(19) 0.0307(7) Uani 1 1 d .
H28 H 0.2661 0.5980 1.0476 0.037 Uiso 1 1 calc R
C23 C 0.1566(2) 0.9034(2) 0.86442(19) 0.0269(6) Uani 1 1 d .
H23 H 0.1540 0.9352 0.9155 0.032 Uiso 1 1 calc R
C29 C 0.3699(2) 0.6732(2) 1.02248(19) 0.0315(7) Uani 1 1 d .
H29 H 0.4135 0.6863 1.0742 0.038 Uiso 1 1 calc R
C32 C 0.7351(2) 0.8756(2) 1.04655(18) 0.0279(6) Uani 1 1 d .
H32 H 0.6930 0.9150 1.0443 0.033 Uiso 1 1 calc R
C31 C 0.74653(18) 0.82680(19) 0.97607(17) 0.0208(6) Uani 1 1 d .
C34 C 0.8445(2) 0.8092(2) 1.12387(19) 0.0362(8) Uani 1 1 d .
H34 H 0.8788 0.8039 1.1745 0.043 Uiso 1 1 calc R
C36 C 0.8071(2) 0.7667(2) 0.97996(18) 0.0271(6) Uani 1 1 d .
H36 H 0.8148 0.7322 0.9319 0.033 Uiso 1 1 calc R
C35 C 0.8554(2) 0.7579(2) 1.0537(2) 0.0348(8) Uani 1 1 d .
H35 H 0.8958 0.7169 1.0564 0.042 Uiso 1 1 calc R
C33 C 0.7849(2) 0.8673(2) 1.12087(18) 0.0343(7) Uani 1 1 d .
H33 H 0.7776 0.9017 1.1692 0.041 Uiso 1 1 calc R
C42 C 0.8742(2) 0.9950(2) 0.9090(2) 0.0341(7) Uani 1 1 d .
H42 H 0.8967 0.9412 0.9003 0.041 Uiso 1 1 calc R
C39 C 0.8107(3) 1.1535(2) 0.9365(2) 0.0373(8) Uani 1 1 d .
H39 H 0.7889 1.2076 0.9464 0.045 Uiso 1 1 calc R
C40 C 0.9041(3) 1.1564(2) 0.9504(2) 0.0391(8) Uani 1 1 d .
H40 H 0.9468 1.2126 0.9691 0.047 Uiso 1 1 calc R
C38 C 0.7477(2) 1.0713(2) 0.90789(19) 0.0308(7) Uani 1 1 d .
H38 H 0.6830 1.0696 0.8981 0.037 Uiso 1 1 calc R
C41 C 0.9363(3) 1.0780(3) 0.9373(2) 0.0456(9) Uani 1 1 d .
H41 H 1.0012 1.0805 0.9477 0.055 Uiso 1 1 calc R
C47 C 0.85634(19) 1.12021(19) 0.67481(17) 0.0226(6) Uani 1 1 d .
H47 H 0.8492 1.1804 0.6899 0.027 Uiso 1 1 calc R
C48 C 0.77935(18) 1.04972(18) 0.64995(16) 0.0193(5) Uani 1 1 d .
H48 H 0.7194 1.0621 0.6475 0.023 Uiso 1 1 calc R
C44 C 0.87811(19) 0.94421(19) 0.63250(17) 0.0205(6) Uani 1 1 d .
H44 H 0.8858 0.8841 0.6184 0.025 Uiso 1 1 calc R
C46 C 0.9439(2) 1.10227(19) 0.67741(17) 0.0238(6) Uani 1 1 d .
H46 H 0.9964 1.1504 0.6934 0.029 Uiso 1 1 calc R
C43 C 0.78914(18) 0.96118(18) 0.62864(15) 0.0164(5) Uani 1 1 d .
C45 C 0.95489(19) 1.0145(2) 0.65680(18) 0.0245(6) Uani 1 1 d .
H45 H 1.0150 1.0025 0.6593 0.029 Uiso 1 1 calc R
C49 C 0.72066(18) 0.79139(19) 0.46825(16) 0.0203(6) Uani 1 1 d .
C50 C 0.75764(19) 0.7156(2) 0.44723(18) 0.0254(6) Uani 1 1 d .
H50 H 0.7624 0.6748 0.4797 0.030 Uiso 1 1 calc R
C51 C 0.7872(2) 0.7006(2) 0.3788(2) 0.0346(8) Uani 1 1 d .
H51 H 0.8111 0.6486 0.3637 0.042 Uiso 1 1 calc R
C52 C 0.7820(2) 0.7605(2) 0.3325(2) 0.0404(9) Uani 1 1 d .
H52 H 0.8030 0.7498 0.2860 0.049 Uiso 1 1 calc R
C54 C 0.7144(2) 0.8517(2) 0.42082(18) 0.0284(7) Uani 1 1 d .
H54 H 0.6885 0.9027 0.4344 0.034 Uiso 1 1 calc R
C53 C 0.7465(3) 0.8361(3) 0.3530(2) 0.0425(9) Uani 1 1 d .
H53 H 0.7441 0.8774 0.3211 0.051 Uiso 1 1 calc R
C55 C 0.28944(18) 0.71823(18) 0.36992(16) 0.0181(5) Uani 1 1 d .
C56 C 0.33054(19) 0.7677(2) 0.32648(16) 0.0206(6) Uani 1 1 d .
H56 H 0.3842 0.8141 0.3535 0.025 Uiso 1 1 calc R
C60 C 0.21133(19) 0.64921(19) 0.32963(17) 0.0225(6) Uani 1 1 d .
H60 H 0.1842 0.6145 0.3589 0.027 Uiso 1 1 calc R
C58 C 0.2137(2) 0.6810(2) 0.20395(18) 0.0304(7) Uani 1 1 d .
H58 H 0.1874 0.6687 0.1474 0.036 Uiso 1 1 calc R
C57 C 0.2925(2) 0.7487(2) 0.24316(18) 0.0275(6) Uani 1 1 d .
H57 H 0.3204 0.7820 0.2134 0.033 Uiso 1 1 calc R
C62 C 0.12029(19) 0.7470(2) 0.48200(18) 0.0240(6) Uani 1 1 d .
H62 H 0.1217 0.6853 0.4654 0.029 Uiso 1 1 calc R
C66 C 0.20041(19) 0.9017(2) 0.53640(17) 0.0222(6) Uani 1 1 d .
H66 H 0.2565 0.9460 0.5565 0.027 Uiso 1 1 calc R
C65 C 0.1155(2) 0.9270(2) 0.53211(18) 0.0272(6) Uani 1 1 d .
H65 H 0.1139 0.9885 0.5499 0.033 Uiso 1 1 calc R
C63 C 0.0358(2) 0.7729(2) 0.47711(18) 0.0285(7) Uani 1 1 d .
H63 H -0.0205 0.7288 0.4567 0.034 Uiso 1 1 calc R
C64 C 0.0332(2) 0.8624(2) 0.50179(18) 0.0283(7) Uani 1 1 d .
H64 H -0.0249 0.8798 0.4981 0.034 Uiso 1 1 calc R
C72 C 0.31710(19) 0.51965(18) 0.48953(17) 0.0211(6) Uani 1 1 d .
H72 H 0.3625 0.5192 0.4612 0.025 Uiso 1 1 calc R
C70 C 0.1576(2) 0.4760(2) 0.48927(19) 0.0267(6) Uani 1 1 d .
C71 C 0.22459(19) 0.47802(19) 0.44869(17) 0.0234(6) Uani 1 1 d .
H71 H 0.2072 0.4507 0.3924 0.028 Uiso 1 1 calc R
C68 C 0.2767(2) 0.5637(2) 0.61210(18) 0.0246(6) Uani 1 1 d .
H68 H 0.2935 0.5939 0.6677 0.030 Uiso 1 1 calc R
C67 C 0.34346(18) 0.56191(18) 0.57151(16) 0.0190(5) Uani 1 1 d .
C69 C 0.1845(2) 0.5208(2) 0.57095(19) 0.0275(6) Uani 1 1 d .
H69 H 0.1390 0.5222 0.5992 0.033 Uiso 1 1 calc R
C73 C 0.0589(2) 0.4242(2) 0.4453(2) 0.0385(8) Uani 1 1 d .
H73A H 0.0295 0.4541 0.4058 0.058 Uiso 1 1 calc R
H73B H 0.0233 0.4220 0.4840 0.058 Uiso 1 1 calc R
H73C H 0.0601 0.3630 0.4175 0.058 Uiso 1 1 calc R
C77 C 0.89524(19) 0.6702(2) 0.79522(17) 0.0231(6) Uani 1 1 d .
C76 C 0.86209(19) 0.7284(2) 0.75172(18) 0.0246(6) Uani 1 1 d .
H76 H 0.9052 0.7761 0.7472 0.029 Uiso 1 1 calc R
C74 C 0.70364(18) 0.64956(18) 0.72041(16) 0.0191(5) Uani 1 1 d .
C75 C 0.76789(19) 0.71893(18) 0.71470(17) 0.0210(6) Uani 1 1 d .
H75 H 0.7474 0.7599 0.6855 0.025 Uiso 1 1 calc R
C79 C 0.73494(19) 0.59097(19) 0.76491(17) 0.0220(6) Uani 1 1 d .
H79 H 0.6917 0.5437 0.7699 0.026 Uiso 1 1 calc R
C78 C 0.8296(2) 0.6021(2) 0.80197(18) 0.0245(6) Uani 1 1 d .
H78 H 0.8501 0.5623 0.8326 0.029 Uiso 1 1 calc R
C80 C 0.9978(2) 0.6777(2) 0.8326(2) 0.0330(7) Uani 1 1 d .
H80A H 1.0068 0.6554 0.8806 0.050 Uiso 1 1 calc R
H80B H 1.0302 0.7407 0.8478 0.050 Uiso 1 1 calc R
H80C H 1.0230 0.6421 0.7937 0.050 Uiso 1 1 calc R
N9 N 0.44190(15) 0.59579(14) 0.61343(13) 0.0172(4) Uani 1 1 d .
F6 F 0.49563(17) 0.9985(2) 0.19899(19) 0.1011(13) Uani 1 1 d .
F3 F 0.6274(2) 0.97667(19) 0.1773(2) 0.0873(10) Uani 1 1 d .
F2 F 0.5987(2) 0.83309(17) 0.1808(2) 0.0866(10) Uani 1 1 d .
F4 F 0.6011(4) 0.9490(2) 0.2831(2) 0.1282(17) Uani 1 1 d .
F5 F 0.4961(4) 0.8820(4) 0.1007(3) 0.203(3) Uani 1 1 d .
F1 F 0.4672(5) 0.8567(3) 0.2062(6) 0.286(5) Uani 1 1 d .
F8 F 0.10300(12) 0.48184(15) 0.01628(12) 0.0400(5) 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
N9 Fe1 N12 77.13(9) . .
N9 Fe1 C1 88.31(10) . .
N12 Fe1 C1 124.58(10) . .
N9 Fe1 C3 127.62(10) . .
N12 Fe1 C3 90.81(10) . .
C1 Fe1 C3 136.33(11) . .
N9 Fe1 C2 143.98(10) . .
N12 Fe1 C2 85.44(10) . .
C1 Fe1 C2 75.95(10) . .
C3 Fe1 C2 83.29(11) . .
N9 Fe1 C4 84.42(10) . .
N12 Fe1 C4 143.27(10) . .
C1 Fe1 C4 85.74(10) . .
C3 Fe1 C4 75.68(10) . .
C2 Fe1 C4 125.44(10) . .
N11 N12 C74 108.5(2) . .
N11 N12 Fe1 117.10(16) . .
C74 N12 Fe1 134.38(17) . .
C42 C37 C38 119.4(3) . .
C42 C37 C8 120.3(3) . .
C38 C37 C8 120.3(3) . .
C11 C10 N5 105.5(2) . .
C11 C10 C43 130.0(2) . .
N5 C10 C43 123.8(2) . .
C66 C61 C62 119.4(2) . .
C66 C61 C15 121.8(2) . .
C62 C61 C15 118.7(2) . .
C3 N6 C11 111.0(2) . .
C3 N6 C12 120.8(2) . .
C11 N6 C12 127.4(2) . .
N11 N10 N9 113.9(2) . .
N6 C3 N5 105.3(2) . .
N6 C3 Fe1 122.31(19) . .
N5 C3 Fe1 131.97(19) . .
C58 C59 C60 119.9(3) . .
C58 C59 H59 120.0 . .
C60 C59 H59 120.1 . .
N1 C1 N2 104.7(2) . .
N1 C1 Fe1 131.61(19) . .
N2 C1 Fe1 123.57(18) . .
N10 N11 N12 113.9(2) . .
C15 C14 N7 107.0(2) . .
C15 C14 C55 129.7(2) . .
N7 C14 C55 123.2(2) . .
F8 P1 F8 180.00(4) . 2_565
F8 P1 F9 89.87(11) . .
F8 P1 F9 90.13(11) 2_565 .
F8 P1 F9 90.13(11) . 2_565
F8 P1 F9 89.87(11) 2_565 2_565
F9 P1 F9 180.0 . 2_565
F8 P1 F7 90.32(10) . 2_565
F8 P1 F7 89.68(10) 2_565 2_565
F9 P1 F7 89.69(10) . 2_565
F9 P1 F7 90.31(10) 2_565 2_565
F8 P1 F7 89.68(10) . .
F8 P1 F7 90.32(10) 2_565 .
F9 P1 F7 90.31(10) . .
F9 P1 F7 89.69(10) 2_565 .
F7 P1 F7 180.00(14) 2_565 .
F10 P2 F10 180.000(1) 2_676 .
F10 P2 F11 89.93(9) 2_676 .
F10 P2 F11 90.07(9) . .
F10 P2 F11 90.07(9) 2_676 2_676
F10 P2 F11 89.93(9) . 2_676
F11 P2 F11 180.000(1) . 2_676
F10 P2 F12 90.16(9) 2_676 2_676
F10 P2 F12 89.84(9) . 2_676
F11 P2 F12 89.88(9) . 2_676
F11 P2 F12 90.12(9) 2_676 2_676
F10 P2 F12 89.84(9) 2_676 .
F10 P2 F12 90.16(9) . .
F11 P2 F12 90.12(9) . .
F11 P2 F12 89.88(9) 2_676 .
F12 P2 F12 180.000(1) 2_676 .
F5 P3 F1 88.7(5) . .
F5 P3 F3 92.6(3) . .
F1 P3 F3 178.0(2) . .
F5 P3 F4 179.1(3) . .
F1 P3 F4 92.0(4) . .
F3 P3 F4 86.8(2) . .
F5 P3 F2 88.6(2) . .
F1 P3 F2 90.4(3) . .
F3 P3 F2 91.21(16) . .
F4 P3 F2 90.8(2) . .
F5 P3 F6 90.5(2) . .
F1 P3 F6 90.7(3) . .
F3 P3 F6 87.78(17) . .
F4 P3 F6 90.00(18) . .
F2 P3 F6 178.7(2) . .
N4 C2 N3 104.1(2) . .
N4 C2 Fe1 128.54(19) . .
N3 C2 Fe1 126.45(19) . .
N8 C4 N7 103.9(2) . .
N8 C4 Fe1 126.25(18) . .
N7 C4 Fe1 127.82(18) . .
N8 C16 N1 108.7(2) . .
N8 C16 H16A 110.0 . .
N1 C16 H16A 110.0 . .
N8 C16 H16B 110.0 . .
N1 C16 H16B 109.9 . .
H16A C16 H16B 108.3 . .
C18 C17 N1 106.1(2) . .
C18 C17 C19 129.9(2) . .
N1 C17 C19 124.1(2) . .
C10 C11 N6 106.9(2) . .
C10 C11 C49 130.0(2) . .
N6 C11 C49 123.1(2) . .
N2 C5 C6 112.3(2) . .
N2 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
N2 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
N5 C9 N4 108.1(2) . .
N5 C9 H9A 110.1 . .
N4 C9 H9A 110.1 . .
N5 C9 H9B 110.1 . .
N4 C9 H9B 110.1 . .
H9A C9 H9B 108.4 . .
N3 C6 C5 116.9(2) . .
N3 C6 H6A 108.1 . .
C5 C6 H6A 108.1 . .
N3 C6 H6B 108.1 . .
C5 C6 H6B 108.1 . .
H6A C6 H6B 107.3 . .
N7 C13 C12 116.6(2) . .
N7 C13 H13A 108.2 . .
C12 C13 H13A 108.2 . .
N7 C13 H13B 108.2 . .
C12 C13 H13B 108.2 . .
H13A C13 H13B 107.3 . .
C8 C7 N3 107.0(2) . .
C8 C7 C31 130.3(3) . .
N3 C7 C31 122.6(2) . .
C14 C15 N8 106.0(2) . .
C14 C15 C61 131.5(2) . .
N8 C15 C61 122.4(2) . .
N6 C12 C13 110.4(2) . .
N6 C12 H12A 109.6 . .
C13 C12 H12A 109.6 . .
N6 C12 H12B 109.6 . .
C13 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
C17 C18 N2 106.2(2) . .
C17 C18 C25 130.1(2) . .
N2 C18 C25 123.7(2) . .
C7 C8 N4 105.7(2) . .
C7 C8 C37 130.8(2) . .
N4 C8 C37 123.5(2) . .
C4 N8 C15 112.0(2) . .
C4 N8 C16 122.0(2) . .
C15 N8 C16 125.9(2) . .
C1 N1 C17 111.7(2) . .
C1 N1 C16 120.1(2) . .
C17 N1 C16 127.7(2) . .
C3 N5 C10 111.3(2) . .
C3 N5 C9 120.8(2) . .
C10 N5 C9 127.9(2) . .
C1 N2 C18 111.3(2) . .
C1 N2 C5 121.2(2) . .
C18 N2 C5 127.4(2) . .
C2 N3 C7 110.9(2) . .
C2 N3 C6 129.9(2) . .
C7 N3 C6 118.9(2) . .
C4 N7 C14 110.9(2) . .
C4 N7 C13 130.5(2) . .
C14 N7 C13 118.3(2) . .
C2 N4 C8 112.3(2) . .
C2 N4 C9 123.2(2) . .
C8 N4 C9 124.3(2) . .
C30 C25 C26 119.1(3) . .
C30 C25 C18 121.6(3) . .
C26 C25 C18 119.3(2) . .
C21 C20 C19 120.1(3) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C23 C22 C21 119.7(3) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C24 C19 C20 119.2(2) . .
C24 C19 C17 120.0(2) . .
C20 C19 C17 120.8(2) . .
C23 C24 C19 120.2(3) . .
C23 C24 H24 119.9 . .
C19 C24 H24 119.9 . .
C27 C26 C25 120.4(3) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C28 120.1(3) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C25 C30 C29 120.5(3) . .
C25 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C20 C21 C22 120.5(3) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C29 C28 C27 119.9(3) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C22 C23 C24 120.2(3) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C28 C29 C30 120.1(3) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C32 C33 120.4(3) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C32 C31 C36 119.3(3) . .
C32 C31 C7 121.6(3) . .
C36 C31 C7 119.1(3) . .
C33 C34 C35 120.8(3) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C35 C36 C31 120.0(3) . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
C36 C35 C34 119.8(3) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C34 C33 C32 119.7(3) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C37 C42 C41 119.6(3) . .
C37 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
C40 C39 C38 120.1(3) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C39 C40 C41 120.2(3) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C39 C38 C37 120.2(3) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C40 C41 C42 120.5(3) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
C46 C47 C48 119.7(3) . .
C46 C47 H47 120.2 . .
C48 C47 H47 120.2 . .
C47 C48 C43 120.7(2) . .
C47 C48 H48 119.6 . .
C43 C48 H48 119.6 . .
C45 C44 C43 120.5(3) . .
C45 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
C45 C46 C47 120.3(3) . .
C45 C46 H46 119.8 . .
C47 C46 H46 119.8 . .
C48 C43 C44 118.9(2) . .
C48 C43 C10 123.3(2) . .
C44 C43 C10 117.9(2) . .
C46 C45 C44 119.9(3) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C54 C49 C50 120.1(3) . .
C54 C49 C11 118.4(2) . .
C50 C49 C11 121.5(3) . .
C51 C50 C49 119.5(3) . .
C51 C50 H50 120.2 . .
C49 C50 H50 120.2 . .
C52 C51 C50 120.3(3) . .
C52 C51 H51 119.8 . .
C50 C51 H51 119.8 . .
C51 C52 C53 120.7(3) . .
C51 C52 H52 119.6 . .
C53 C52 H52 119.6 . .
C49 C54 C53 119.2(3) . .
C49 C54 H54 120.4 . .
C53 C54 H54 120.4 . .
C52 C53 C54 120.0(3) . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C60 C55 C56 119.8(3) . .
C60 C55 C14 120.0(2) . .
C56 C55 C14 120.2(2) . .
C55 C56 C57 119.8(3) . .
C55 C56 H56 120.1 . .
C57 C56 H56 120.1 . .
C59 C60 C55 120.2(3) . .
C59 C60 H60 119.9 . .
C55 C60 H60 119.9 . .
C59 C58 C57 120.5(3) . .
C59 C58 H58 119.8 . .
C57 C58 H58 119.8 . .
C58 C57 C56 119.8(3) . .
C58 C57 H57 120.1 . .
C56 C57 H57 120.1 . .
C63 C62 C61 120.1(3) . .
C63 C62 H62 120.0 . .
C61 C62 H62 120.0 . .
C61 C66 C65 120.2(3) . .
C61 C66 H66 119.9 . .
C65 C66 H66 119.9 . .
C64 C65 C66 120.0(3) . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C64 C63 C62 120.4(3) . .
C64 C63 H63 119.8 . .
C62 C63 H63 119.8 . .
C63 C64 C65 119.9(3) . .
C63 C64 H64 120.1 . .
C65 C64 H64 120.1 . .
C67 C72 C71 120.5(3) . .
C67 C72 H72 119.8 . .
C71 C72 H72 119.8 . .
C71 C70 C69 118.1(3) . .
C71 C70 C73 120.0(3) . .
C69 C70 C73 121.8(3) . .
C70 C71 C72 120.7(3) . .
C70 C71 H71 119.6 . .
C72 C71 H71 119.6 . .
C67 C68 C69 119.7(3) . .
C67 C68 H68 120.2 . .
C69 C68 H68 120.2 . .
C68 C67 C72 119.4(3) . .
C68 C67 N9 121.8(2) . .
C72 C67 N9 118.6(2) . .
C70 C69 C68 121.5(3) . .
C70 C69 H69 119.3 . .
C68 C69 H69 119.3 . .
C70 C73 H73A 109.5 . .
C70 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C70 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C76 C77 C78 117.3(3) . .
C76 C77 C80 122.2(3) . .
C78 C77 C80 120.4(3) . .
C75 C76 C77 122.0(3) . .
C75 C76 H76 119.0 . .
C77 C76 H76 119.0 . .
C75 C74 C79 119.2(2) . .
C75 C74 N12 121.8(2) . .
C79 C74 N12 119.0(2) . .
C76 C75 C74 120.0(3) . .
C76 C75 H75 120.0 . .
C74 C75 H75 120.0 . .
C78 C79 C74 119.8(3) . .
C78 C79 H79 120.1 . .
C74 C79 H79 120.1 . .
C79 C78 C77 121.7(3) . .
C79 C78 H78 119.2 . .
C77 C78 H78 119.2 . .
C77 C80 H80A 109.5 . .
C77 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C77 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
N10 N9 C67 107.7(2) . .
N10 N9 Fe1 117.98(17) . .
C67 N9 Fe1 134.30(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N9 1.896(2) .
Fe1 N12 1.921(2) .
Fe1 C1 1.952(3) .
Fe1 C3 1.954(3) .
Fe1 C2 1.987(3) .
Fe1 C4 2.011(2) .
N12 N11 1.343(3) .
N12 C74 1.457(3) .
C37 C42 1.389(4) .
C37 C38 1.393(4) .
C37 C8 1.474(4) .
C10 C11 1.361(4) .
C10 N5 1.407(3) .
C10 C43 1.470(4) .
C61 C66 1.391(4) .
C61 C62 1.397(4) .
C61 C15 1.481(3) .
N6 C3 1.347(3) .
N6 C11 1.396(3) .
N6 C12 1.455(3) .
N10 N11 1.292(3) .
N10 N9 1.345(3) .
C3 N5 1.347(3) .
C59 C58 1.387(5) .
C59 C60 1.391(4) .
C59 H59 0.9500 .
C1 N1 1.346(3) .
C1 N2 1.357(3) .
C14 C15 1.347(4) .
C14 N7 1.405(3) .
C14 C55 1.488(4) .
P1 F8 1.5970(18) .
P1 F8 1.5970(18) 2_565
P1 F9 1.5999(18) .
P1 F9 1.5999(18) 2_565
P1 F7 1.6082(17) 2_565
P1 F7 1.6082(17) .
P2 F10 1.5996(16) 2_676
P2 F10 1.5996(16) .
P2 F11 1.6047(16) .
P2 F11 1.6047(16) 2_676
P2 F12 1.6108(16) 2_676
P2 F12 1.6108(16) .
P3 F5 1.528(4) .
P3 F1 1.529(4) .
P3 F3 1.543(3) .
P3 F4 1.576(4) .
P3 F2 1.596(3) .
P3 F6 1.615(3) .
C2 N4 1.356(3) .
C2 N3 1.362(3) .
C4 N8 1.359(3) .
C4 N7 1.363(3) .
C16 N8 1.451(3) .
C16 N1 1.453(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.363(4) .
C17 N1 1.402(3) .
C17 C19 1.475(4) .
C11 C49 1.477(4) .
C5 N2 1.461(3) .
C5 C6 1.527(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C9 N5 1.456(3) .
C9 N4 1.457(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C6 N3 1.480(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C13 N7 1.475(3) .
C13 C12 1.518(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C7 C8 1.355(4) .
C7 N3 1.408(3) .
C7 C31 1.478(4) .
C15 N8 1.399(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C18 N2 1.400(3) .
C18 C25 1.471(4) .
C8 N4 1.400(3) .
C25 C30 1.388(4) .
C25 C26 1.396(4) .
C20 C21 1.384(4) .
C20 C19 1.404(4) .
C20 H20 0.9500 .
C22 C23 1.387(4) .
C22 C21 1.392(4) .
C22 H22 0.9500 .
C19 C24 1.396(4) .
C24 C23 1.395(4) .
C24 H24 0.9500 .
C26 C27 1.382(4) .
C26 H26 0.9500 .
C27 C28 1.391(5) .
C27 H27 0.9500 .
C30 C29 1.390(4) .
C30 H30 0.9500 .
C21 H21 0.9500 .
C28 C29 1.379(5) .
C28 H28 0.9500 .
C23 H23 0.9500 .
C29 H29 0.9500 .
C32 C31 1.383(4) .
C32 C33 1.396(4) .
C32 H32 0.9500 .
C31 C36 1.408(4) .
C34 C33 1.373(5) .
C34 C35 1.389(5) .
C34 H34 0.9500 .
C36 C35 1.382(4) .
C36 H36 0.9500 .
C35 H35 0.9500 .
C33 H33 0.9500 .
C42 C41 1.396(5) .
C42 H42 0.9500 .
C39 C40 1.369(5) .
C39 C38 1.393(5) .
C39 H39 0.9500 .
C40 C41 1.380(5) .
C40 H40 0.9500 .
C38 H38 0.9500 .
C41 H41 0.9500 .
C47 C46 1.390(4) .
C47 C48 1.390(4) .
C47 H47 0.9500 .
C48 C43 1.393(4) .
C48 H48 0.9500 .
C44 C45 1.387(4) .
C44 C43 1.402(4) .
C44 H44 0.9500 .
C46 C45 1.387(4) .
C46 H46 0.9500 .
C45 H45 0.9500 .
C49 C54 1.396(4) .
C49 C50 1.401(4) .
C50 C51 1.386(4) .
C50 H50 0.9500 .
C51 C52 1.375(5) .
C51 H51 0.9500 .
C52 C53 1.383(5) .
C52 H52 0.9500 .
C54 C53 1.398(4) .
C54 H54 0.9500 .
C53 H53 0.9500 .
C55 C60 1.397(4) .
C55 C56 1.397(4) .
C56 C57 1.398(4) .
C56 H56 0.9500 .
C60 H60 0.9500 .
C58 C57 1.390(5) .
C58 H58 0.9500 .
C57 H57 0.9500 .
C62 C63 1.388(4) .
C62 H62 0.9500 .
C66 C65 1.392(4) .
C66 H66 0.9500 .
C65 C64 1.391(4) .
C65 H65 0.9500 .
C63 C64 1.382(5) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C72 C67 1.391(4) .
C72 C71 1.394(4) .
C72 H72 0.9500 .
C70 C71 1.388(4) .
C70 C69 1.395(4) .
C70 C73 1.517(4) .
C71 H71 0.9500 .
C68 C67 1.385(4) .
C68 C69 1.395(4) .
C68 H68 0.9500 .
C67 N9 1.454(3) .
C69 H69 0.9500 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C77 C76 1.390(4) .
C77 C78 1.397(4) .
C77 C80 1.510(4) .
C76 C75 1.389(4) .
C76 H76 0.9500 .
C74 C75 1.390(4) .
C74 C79 1.398(4) .
C75 H75 0.9500 .
C79 C78 1.392(4) .
C79 H79 0.9500 .
C78 H78 0.9500 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
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 0.500 0.500 1.000 525 122 ' '
2 0.500 0.000 0.000 67 13 ' '
