# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_Iron(IV)Tetrazene

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H66 Fe N12, 2(F6 P)'
_chemical_formula_sum            'C80 H66 F12 Fe N12 P2'
_chemical_formula_weight         1541.24

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1860(3)
_cell_length_b                   15.6438(4)
_cell_length_c                   17.8126(4)
_cell_angle_alpha                102.749(2)
_cell_angle_beta                 104.4250(10)
_cell_angle_gamma                98.3270(10)
_cell_volume                     3906.80(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1588
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57219
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         27.27
_reflns_number_total             17362
_reflns_number_gt                11613
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1380P)²+7.9552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17362
_refine_ls_number_parameters     970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1739
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   0.699
_refine_ls_restrained_S_all      0.699
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.51786(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 . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 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_
_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
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) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.27
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.112

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1012071'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Iron(III)Tetrazene

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H66 Fe N12, F6 P, 0.28(C2 H6), 0.45(C N)'
_chemical_formula_sum            'C81 H67.65 F6 Fe N12.45 P'
_chemical_formula_weight         1416.24

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4027(15)
_cell_length_b                   14.6327(16)
_cell_length_c                   20.937(2)
_cell_angle_alpha                75.828(2)
_cell_angle_beta                 80.550(2)
_cell_angle_gamma                66.358(2)
_cell_volume                     3365.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cube
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1471
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-AXS Smart Apex II'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32453
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.01
_diffrn_reflns_theta_max         24.77
_reflns_number_total             11519
_reflns_number_gt                8614
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0716P)²+0.5595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11519
_refine_ls_number_parameters     926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

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
C100 C 0.016(2) 0.0074(18) 0.9719(15) 0.067(8) Uani 0.551(15) 1 d P . 1
H10A H 0.0100 -0.0432 0.9508 0.100 Uiso 0.551(15) 1 calc PR . 1
H10B H 0.0980 0.0018 0.9675 0.100 Uiso 0.551(15) 1 calc PR . 1
H10C H -0.0340 0.0758 0.9505 0.100 Uiso 0.551(15) 1 calc PR . 1
N100 N 0.0727(9) -0.0021(6) 0.9014(5) 0.063(4) Uani 0.449(15) 1 d P . 2
C101 C 0.035(3) -0.003(2) 0.957(2) 0.074(10) Uani 0.449(15) 1 d P . 2
Fe1 Fe 0.97948(3) -0.01914(3) 0.694137(19) 0.01319(12) Uani 1 1 d . . .
N12 N 1.1004(2) -0.13995(17) 0.66291(11) 0.0154(5) Uani 1 1 d . . .
N3 N 1.1586(2) 0.03063(18) 0.74209(11) 0.0157(5) Uani 1 1 d . . .
N9 N 1.0401(2) 0.03722(17) 0.60847(11) 0.0149(5) Uani 1 1 d . . .
C7 C 1.2267(2) -0.1537(2) 0.79413(15) 0.0189(7) Uani 1 1 d . . .
H7A H 1.2791 -0.2204 0.7832 0.023 Uiso 1 1 calc R . .
H7B H 1.2556 -0.1480 0.8338 0.023 Uiso 1 1 calc R . .
N8 N 0.7906(2) -0.10063(18) 0.75016(11) 0.0144(5) Uani 1 1 d . . .
N7 N 0.8095(2) -0.07896(17) 0.64497(11) 0.0139(5) Uani 1 1 d . . .
C68 C 1.0128(2) 0.1390(2) 0.57125(14) 0.0171(6) Uani 1 1 d . . .
C37 C 0.6794(3) 0.3774(2) 0.69446(17) 0.0262(8) Uani 1 1 d . . .
C55 C 0.6386(2) -0.1799(2) 0.78424(14) 0.0170(6) Uani 1 1 d . . .
C31 C 1.0181(2) 0.2716(2) 0.80125(15) 0.0186(7) Uani 1 1 d . . .
N5 N 0.8057(2) 0.18778(18) 0.71025(12) 0.0172(5) Uani 1 1 d . . .
C49 C 0.6590(3) -0.1380(2) 0.61911(14) 0.0171(6) Uani 1 1 d . . .
P1 P 0.66559(8) 0.16203(9) 0.93090(5) 0.0401(3) Uani 1 1 d . . .
F1 F 0.75589(19) 0.22330(17) 0.90564(10) 0.0459(6) Uani 1 1 d . . .
F2 F 0.5638(2) 0.2702(2) 0.94249(14) 0.0759(8) Uani 1 1 d . . .
F3 F 0.63211(16) 0.18823(17) 0.85649(9) 0.0401(3) Uani 1 1 d . . .
F5 F 0.7694(2) 0.06263(18) 0.91817(12) 0.0572(6) Uani 1 1 d . . .
F4 F 0.5783(2) 0.1086(2) 0.95540(12) 0.0708(8) Uani 1 1 d . . .
F6 F 0.7032(2) 0.1431(2) 1.00459(11) 0.0639(7) Uani 1 1 d . . .
C4 C 0.8543(2) -0.0696(2) 0.69668(13) 0.0145(6) Uani 1 1 d . . .
C5 C 0.9730(3) -0.2017(2) 0.88218(14) 0.0183(6) Uani 1 1 d . . .
C1 C 1.0035(2) -0.0989(2) 0.78448(14) 0.0160(6) Uani 1 1 d . . .
C2 C 1.0447(2) 0.0541(2) 0.73396(13) 0.0148(6) Uani 1 1 d . . .
C6 C 1.0905(3) -0.2218(2) 0.87170(14) 0.0187(7) Uani 1 1 d . . .
C3 C 0.8374(2) 0.1073(2) 0.67975(14) 0.0160(6) Uani 1 1 d . . .
C8 C 1.2439(2) -0.0716(2) 0.73739(14) 0.0160(6) Uani 1 1 d . . .
H8A H 1.3245 -0.0730 0.7368 0.019 Uiso 1 1 calc R . .
H8B H 1.2370 -0.0871 0.6952 0.019 Uiso 1 1 calc R . .
C14 C 0.7486(3) 0.0947(2) 0.57945(14) 0.0179(6) Uani 1 1 d . . .
H14A H 0.7616 0.1336 0.5351 0.021 Uiso 1 1 calc R . .
H14B H 0.6653 0.1008 0.5844 0.021 Uiso 1 1 calc R . .
C17 C 0.7082(2) -0.1324(2) 0.73288(14) 0.0148(6) Uani 1 1 d . . .
C12 C 0.7186(3) 0.2750(2) 0.67895(15) 0.0215(7) Uani 1 1 d . . .
C18 C 0.7984(2) -0.0857(2) 0.81544(13) 0.0173(6) Uani 1 1 d . . .
H18A H 0.7615 -0.0124 0.8169 0.021 Uiso 1 1 calc R . .
H18B H 0.7558 -0.1219 0.8494 0.021 Uiso 1 1 calc R . .
C15 C 0.8264(3) -0.0165(2) 0.58110(14) 0.0165(6) Uani 1 1 d . . .
H15A H 0.8068 -0.0402 0.5457 0.020 Uiso 1 1 calc R . .
H15B H 0.9101 -0.0241 0.5728 0.020 Uiso 1 1 calc R . .
C16 C 0.7193(2) -0.1177(2) 0.66592(14) 0.0152(6) Uani 1 1 d . . .
C13 C 0.6908(3) 0.2477(2) 0.62826(15) 0.0198(7) Uani 1 1 d . . .
C10 C 1.0621(3) 0.1735(2) 0.77952(14) 0.0170(6) Uani 1 1 d . . .
C11 C 0.8581(2) 0.1785(2) 0.76935(14) 0.0173(6) Uani 1 1 d . . .
H11A H 0.8349 0.1312 0.8061 0.021 Uiso 1 1 calc R . .
H11B H 0.8292 0.2458 0.7820 0.021 Uiso 1 1 calc R . .
N6 N 0.7638(2) 0.14503(17) 0.62929(11) 0.0158(5) Uani 1 1 d . . .
N1 N 0.9217(2) -0.12500(18) 0.82879(11) 0.0152(5) Uani 1 1 d . . .
N2 N 1.1072(2) -0.15633(17) 0.81296(11) 0.0153(5) Uani 1 1 d . . .
N11 N 1.1619(2) -0.12170(18) 0.60330(11) 0.0166(5) Uani 1 1 d . . .
N10 N 1.1303(2) -0.02839(18) 0.57510(11) 0.0176(5) Uani 1 1 d . . .
N4 N 0.9860(2) 0.14049(17) 0.75772(11) 0.0156(5) Uani 1 1 d . . .
C25 C 1.1881(3) -0.3044(2) 0.90894(15) 0.0218(7) Uani 1 1 d . . .
C19 C 0.9018(3) -0.2471(2) 0.93329(14) 0.0201(7) Uani 1 1 d . . .
C48 C 0.6106(3) 0.3281(2) 0.51568(16) 0.0242(7) Uani 1 1 d . . .
H48 H 0.6875 0.3021 0.4947 0.029 Uiso 1 1 calc R . .
C47 C 0.5139(3) 0.3857(2) 0.47763(17) 0.0309(8) Uani 1 1 d . . .
H47 H 0.5247 0.3986 0.4308 0.037 Uiso 1 1 calc R . .
C50 C 0.5376(3) -0.1114(2) 0.62671(15) 0.0236(7) Uani 1 1 d . . .
H50 H 0.4938 -0.0812 0.6629 0.028 Uiso 1 1 calc R . .
C24 C 0.8070(3) -0.1852(3) 0.96926(15) 0.0266(7) Uani 1 1 d . . .
H24 H 0.7931 -0.1151 0.9639 0.032 Uiso 1 1 calc R . .
C22 C 0.7546(3) -0.3279(3) 1.02137(17) 0.0390(9) Uani 1 1 d . . .
H22 H 0.7037 -0.3555 1.0512 0.047 Uiso 1 1 calc R . .
C59 C 0.4821(3) -0.1671(3) 0.87067(17) 0.0345(9) Uani 1 1 d . . .
H59 H 0.4161 -0.1258 0.8946 0.041 Uiso 1 1 calc R . .
C36 C 0.9564(3) 0.3611(2) 0.75874(16) 0.0237(7) Uani 1 1 d . . .
H36 H 0.9480 0.3591 0.7149 0.028 Uiso 1 1 calc R . .
C44 C 0.4808(3) 0.3496(2) 0.61416(17) 0.0271(8) Uani 1 1 d . . .
H44 H 0.4691 0.3376 0.6610 0.033 Uiso 1 1 calc R . .
C32 C 1.0315(3) 0.2761(2) 0.86477(15) 0.0225(7) Uani 1 1 d . . .
H32 H 1.0738 0.2157 0.8942 0.027 Uiso 1 1 calc R . .
C29 C 1.3500(3) -0.4675(3) 0.91419(19) 0.0365(9) Uani 1 1 d . . .
H29 H 1.4022 -0.5216 0.8934 0.044 Uiso 1 1 calc R . .
C30 C 1.2653(3) -0.3848(2) 0.87915(17) 0.0278(8) Uani 1 1 d . . .
H30 H 1.2594 -0.3826 0.8341 0.033 Uiso 1 1 calc R . .
C54 C 0.7221(3) -0.1834(2) 0.56590(15) 0.0229(7) Uani 1 1 d . . .
H54 H 0.8054 -0.2034 0.5604 0.028 Uiso 1 1 calc R . .
C26 C 1.1973(3) -0.3068(3) 0.97406(16) 0.0312(8) Uani 1 1 d . . .
H26 H 1.1458 -0.2524 0.9949 0.037 Uiso 1 1 calc R . .
C20 C 0.9238(3) -0.3503(3) 0.94252(15) 0.0262(7) Uani 1 1 d . . .
H20 H 0.9887 -0.3929 0.9187 0.031 Uiso 1 1 calc R . .
C53 C 0.6643(3) -0.1994(3) 0.52134(16) 0.0271(8) Uani 1 1 d . . .
H53 H 0.7080 -0.2295 0.4850 0.032 Uiso 1 1 calc R . .
C35 C 0.9072(3) 0.4529(2) 0.77975(17) 0.0286(8) Uani 1 1 d . . .
H35 H 0.8644 0.5134 0.7507 0.034 Uiso 1 1 calc R . .
C27 C 1.2857(3) -0.3926(3) 1.00981(18) 0.0379(9) Uani 1 1 d . . .
H27 H 1.2941 -0.3952 1.0546 0.046 Uiso 1 1 calc R . .
C46 C 0.4020(3) 0.4237(3) 0.50888(18) 0.0331(8) Uani 1 1 d . . .
H46 H 0.3361 0.4617 0.4831 0.040 Uiso 1 1 calc R . .
C58 C 0.5169(3) -0.2704(3) 0.88638(17) 0.0323(8) Uani 1 1 d . . .
H58 H 0.4759 -0.3017 0.9212 0.039 Uiso 1 1 calc R . .
C38 C 0.6128(3) 0.4025(3) 0.7516(2) 0.0425(10) Uani 1 1 d . . .
H38 H 0.5933 0.3526 0.7843 0.051 Uiso 1 1 calc R . .
C51 C 0.4791(3) -0.1281(3) 0.58232(17) 0.0314(8) Uani 1 1 d . . .
H51 H 0.3960 -0.1096 0.5882 0.038 Uiso 1 1 calc R . .
C60 C 0.5429(3) -0.1222(3) 0.81994(17) 0.0350(9) Uani 1 1 d . . .
H60 H 0.5180 -0.0501 0.8096 0.042 Uiso 1 1 calc R . .
C34 C 0.9208(3) 0.4561(2) 0.84304(17) 0.0292(8) Uani 1 1 d . . .
H34 H 0.8868 0.5189 0.8577 0.035 Uiso 1 1 calc R . .
C52 C 0.5430(3) -0.1719(3) 0.52915(16) 0.0318(8) Uani 1 1 d . . .
H52 H 0.5036 -0.1830 0.4983 0.038 Uiso 1 1 calc R . .
C41 C 0.6690(4) 0.5508(3) 0.6569(2) 0.0449(10) Uani 1 1 d . . .
H41 H 0.6891 0.6009 0.6247 0.054 Uiso 1 1 calc R . .
C23 C 0.7337(3) -0.2262(3) 1.01251(16) 0.0346(9) Uani 1 1 d . . .
H23 H 0.6685 -0.1838 1.0363 0.042 Uiso 1 1 calc R . .
C45 C 0.3853(3) 0.4072(3) 0.57661(17) 0.0312(8) Uani 1 1 d . . .
H45 H 0.3086 0.4351 0.5975 0.037 Uiso 1 1 calc R . .
C42 C 0.7082(3) 0.4518(3) 0.64775(18) 0.0356(9) Uani 1 1 d . . .
H42 H 0.7558 0.4341 0.6088 0.043 Uiso 1 1 calc R . .
C43 C 0.5940(3) 0.3090(2) 0.58420(15) 0.0210(7) Uani 1 1 d . . .
C21 C 0.8498(3) -0.3908(3) 0.98693(17) 0.0367(9) Uani 1 1 d . . .
H21 H 0.8644 -0.4613 0.9937 0.044 Uiso 1 1 calc R . .
C33 C 0.9836(3) 0.3683(2) 0.88543(16) 0.0265(7) Uani 1 1 d . . .
H33 H 0.9939 0.3712 0.9288 0.032 Uiso 1 1 calc R . .
C39 C 0.5743(4) 0.5030(3) 0.7609(3) 0.0580(13) Uani 1 1 d . . .
H39 H 0.5297 0.5209 0.8005 0.070 Uiso 1 1 calc R . .
C28 C 1.3581(3) -0.4708(3) 0.9793(2) 0.0394(10) Uani 1 1 d . . .
H28 H 1.4151 -0.5285 1.0037 0.047 Uiso 1 1 calc R . .
C57 C 0.6118(4) -0.3281(3) 0.8511(2) 0.0597(14) Uani 1 1 d . . .
H57 H 0.6363 -0.4001 0.8613 0.072 Uiso 1 1 calc R . .
C56 C 0.6730(4) -0.2831(3) 0.8005(2) 0.0479(11) Uani 1 1 d . . .
H56 H 0.7395 -0.3247 0.7770 0.058 Uiso 1 1 calc R . .
C40 C 0.6006(4) 0.5755(3) 0.7133(2) 0.0515(11) Uani 1 1 d . . .
H40 H 0.5709 0.6437 0.7194 0.062 Uiso 1 1 calc R . .
C61 C 1.1398(3) -0.2467(2) 0.68773(14) 0.0163(6) Uani 1 1 d . . .
C65 C 1.1010(3) -0.3952(2) 0.74983(15) 0.0240(7) Uani 1 1 d . . .
H65 H 1.0471 -0.4225 0.7765 0.029 Uiso 1 1 calc R . .
C73 C 0.9666(3) 0.1669(2) 0.51000(14) 0.0203(7) Uani 1 1 d . . .
H73 H 0.9502 0.1186 0.4941 0.024 Uiso 1 1 calc R . .
C71 C 0.9668(3) 0.3356(2) 0.49226(16) 0.0247(7) Uani 1 1 d . . .
C72 C 0.9439(3) 0.2636(2) 0.47159(15) 0.0220(7) Uani 1 1 d . . .
H72 H 0.9119 0.2802 0.4301 0.026 Uiso 1 1 calc R . .
C62 C 1.2548(3) -0.3125(2) 0.67351(15) 0.0223(7) Uani 1 1 d . . .
H62 H 1.3096 -0.2853 0.6477 0.027 Uiso 1 1 calc R . .
C64 C 1.2152(3) -0.4612(2) 0.73529(16) 0.0251(7) Uani 1 1 d . . .
C63 C 1.2906(3) -0.4170(2) 0.69636(16) 0.0273(8) Uani 1 1 d . . .
H63 H 1.3691 -0.4597 0.6850 0.033 Uiso 1 1 calc R . .
C66 C 1.0636(3) -0.2915(2) 0.72679(14) 0.0198(7) Uani 1 1 d . . .
H66 H 0.9845 -0.2495 0.7376 0.024 Uiso 1 1 calc R . .
C70 C 1.0113(3) 0.3090(2) 0.55410(16) 0.0288(8) Uani 1 1 d . . .
H70 H 1.0260 0.3581 0.5700 0.035 Uiso 1 1 calc R . .
C69 C 1.0347(3) 0.2125(2) 0.59296(15) 0.0244(7) Uani 1 1 d . . .
H69 H 1.0658 0.1963 0.6346 0.029 Uiso 1 1 calc R . .
C67 C 1.2555(3) -0.5749(3) 0.76185(19) 0.0393(9) Uani 1 1 d . . .
H67A H 1.2628 -0.6097 0.7259 0.059 Uiso 1 1 calc R . .
H67B H 1.1975 -0.5890 0.7965 0.059 Uiso 1 1 calc R . .
H67C H 1.3322 -0.5995 0.7802 0.059 Uiso 1 1 calc R . .
C74 C 0.9462(3) 0.4398(3) 0.44866(18) 0.0338(8) Uani 1 1 d . . .
H74A H 0.9128 0.4448 0.4081 0.051 Uiso 1 1 calc R . .
H74B H 1.0213 0.4494 0.4375 0.051 Uiso 1 1 calc R . .
H74C H 0.8911 0.4925 0.4723 0.051 Uiso 1 1 calc R . .
C9 C 1.1725(3) 0.1044(2) 0.76911(14) 0.0179(6) Uani 1 1 d . . .
C75 C 1.2877(3) 0.1121(2) 0.76866(15) 0.0207(7) Uani 1 1 d . . .
C76 C 1.3598(3) 0.1109(2) 0.70990(16) 0.0250(7) Uani 1 1 d . . .
H76 H 1.3372 0.0995 0.6723 0.030 Uiso 1 1 calc R . .
C77 C 1.3226(3) 0.1288(2) 0.82271(17) 0.0267(7) Uani 1 1 d . . .
H77 H 1.2753 0.1289 0.8633 0.032 Uiso 1 1 calc R . .
C79 C 1.4973(3) 0.1436(2) 0.76042(18) 0.0308(8) Uani 1 1 d . . .
H79 H 1.5687 0.1543 0.7578 0.037 Uiso 1 1 calc R . .
C78 C 1.4648(3) 0.1263(2) 0.70607(17) 0.0290(8) Uani 1 1 d . . .
H78 H 1.5137 0.1248 0.6660 0.035 Uiso 1 1 calc R . .
C80 C 1.4270(3) 0.1456(3) 0.81812(18) 0.0332(8) Uani 1 1 d . . .
H80 H 1.4494 0.1585 0.8553 0.040 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
C100 C100 1.17(6) 2_557 ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
N100 C101 1.17(5) . ?
C101 C101 1.89(9) 2_557 ?
Fe1 N9 1.947(2) . ?
Fe1 C4 1.958(3) . ?
Fe1 C2 1.963(3) . ?
Fe1 C1 1.963(3) . ?
Fe1 C3 1.976(3) . ?
Fe1 N12 1.980(2) . ?
N12 N11 1.377(3) . ?
N12 C61 1.422(4) . ?
N3 C2 1.343(4) . ?
N3 C9 1.412(4) . ?
N3 C8 1.461(4) . ?
N9 N10 1.368(3) . ?
N9 C68 1.433(4) . ?
C7 N2 1.483(3) . ?
C7 C8 1.525(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C4 1.354(3) . ?
N8 C17 1.406(4) . ?
N8 C18 1.460(3) . ?
N7 C4 1.353(4) . ?
N7 C16 1.411(3) . ?
N7 C15 1.459(3) . ?
C68 C73 1.392(4) . ?
C68 C69 1.396(4) . ?
C37 C38 1.377(5) . ?
C37 C42 1.395(5) . ?
C37 C12 1.480(4) . ?
C55 C56 1.363(5) . ?
C55 C60 1.377(4) . ?
C55 C17 1.481(4) . ?
C31 C32 1.387(4) . ?
C31 C36 1.393(4) . ?
C31 C10 1.476(4) . ?
N5 C3 1.365(4) . ?
N5 C12 1.394(4) . ?
N5 C11 1.443(4) . ?
C49 C50 1.388(4) . ?
C49 C54 1.398(4) . ?
C49 C16 1.473(4) . ?
P1 F4 1.531(3) . ?
P1 F5 1.555(3) . ?
P1 F3 1.593(2) . ?
P1 F6 1.612(2) . ?
P1 F2 1.626(3) . ?
P1 F1 1.648(2) . ?
C5 C6 1.357(4) . ?
C5 N1 1.400(4) . ?
C5 C19 1.476(4) . ?
C1 N2 1.363(4) . ?
C1 N1 1.365(4) . ?
C2 N4 1.351(4) . ?
C6 N2 1.404(4) . ?
C6 C25 1.486(4) . ?
C3 N6 1.372(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C14 N6 1.490(4) . ?
C14 C15 1.518(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C17 C16 1.358(4) . ?
C12 C13 1.357(4) . ?
C18 N1 1.451(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C13 N6 1.406(4) . ?
C13 C43 1.480(4) . ?
C10 C9 1.359(4) . ?
C10 N4 1.395(4) . ?
C11 N4 1.455(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N11 N10 1.272(3) . ?
C25 C26 1.378(4) . ?
C25 C30 1.396(5) . ?
C19 C20 1.393(4) . ?
C19 C24 1.399(4) . ?
C48 C43 1.390(4) . ?
C48 C47 1.399(4) . ?
C48 H48 0.9500 . ?
C47 C46 1.387(5) . ?
C47 H47 0.9500 . ?
C50 C51 1.387(4) . ?
C50 H50 0.9500 . ?
C24 C23 1.381(4) . ?
C24 H24 0.9500 . ?
C22 C23 1.375(5) . ?
C22 C21 1.391(5) . ?
C22 H22 0.9500 . ?
C59 C58 1.364(5) . ?
C59 C60 1.386(5) . ?
C59 H59 0.9500 . ?
C36 C35 1.383(4) . ?
C36 H36 0.9500 . ?
C44 C45 1.382(4) . ?
C44 C43 1.394(4) . ?
C44 H44 0.9500 . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C29 C28 1.372(5) . ?
C29 C30 1.380(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C54 C53 1.379(4) . ?
C54 H54 0.9500 . ?
C26 C27 1.429(5) . ?
C26 H26 0.9500 . ?
C20 C21 1.394(5) . ?
C20 H20 0.9500 . ?
C53 C52 1.385(5) . ?
C53 H53 0.9500 . ?
C35 C34 1.377(5) . ?
C35 H35 0.9500 . ?
C27 C28 1.366(5) . ?
C27 H27 0.9500 . ?
C46 C45 1.374(5) . ?
C46 H46 0.9500 . ?
C58 C57 1.366(5) . ?
C58 H58 0.9500 . ?
C38 C39 1.405(5) . ?
C38 H38 0.9500 . ?
C51 C52 1.390(5) . ?
C51 H51 0.9500 . ?
C60 H60 0.9500 . ?
C34 C33 1.382(5) . ?
C34 H34 0.9500 . ?
C52 H52 0.9500 . ?
C41 C40 1.370(6) . ?
C41 C42 1.383(5) . ?
C41 H41 0.9500 . ?
C23 H23 0.9500 . ?
C45 H45 0.9500 . ?
C42 H42 0.9500 . ?
C21 H21 0.9500 . ?
C33 H33 0.9500 . ?
C39 C40 1.370(6) . ?
C39 H39 0.9500 . ?
C28 H28 0.9500 . ?
C57 C56 1.387(5) . ?
C57 H57 0.9500 . ?
C56 H56 0.9500 . ?
C40 H40 0.9500 . ?
C61 C62 1.396(4) . ?
C61 C66 1.405(4) . ?
C65 C66 1.378(4) . ?
C65 C64 1.391(4) . ?
C65 H65 0.9500 . ?
C73 C72 1.388(4) . ?
C73 H73 0.9500 . ?
C71 C72 1.372(4) . ?
C71 C70 1.396(4) . ?
C71 C74 1.519(4) . ?
C72 H72 0.9500 . ?
C62 C63 1.390(4) . ?
C62 H62 0.9500 . ?
C64 C63 1.390(4) . ?
C64 C67 1.516(4) . ?
C63 H63 0.9500 . ?
C66 H66 0.9500 . ?
C70 C69 1.388(4) . ?
C70 H70 0.9500 . ?
C69 H69 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C9 C75 1.476(4) . ?
C75 C77 1.382(4) . ?
C75 C76 1.397(4) . ?
C76 C78 1.393(4) . ?
C76 H76 0.9500 . ?
C77 C80 1.395(5) . ?
C77 H77 0.9500 . ?
C79 C80 1.368(5) . ?
C79 C78 1.377(5) . ?
C79 H79 0.9500 . ?
C78 H78 0.9500 . ?
C80 H80 0.9500 . ?

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
N100 C101 C101 176(4) . 2_557 ?
N9 Fe1 C4 118.34(11) . . ?
N9 Fe1 C2 87.75(10) . . ?
C4 Fe1 C2 147.82(12) . . ?
N9 Fe1 C1 151.03(11) . . ?
C4 Fe1 C1 85.48(11) . . ?
C2 Fe1 C1 77.02(11) . . ?
N9 Fe1 C3 85.16(10) . . ?
C4 Fe1 C3 77.10(11) . . ?
C2 Fe1 C3 87.54(12) . . ?
C1 Fe1 C3 118.10(12) . . ?
N9 Fe1 N12 76.08(9) . . ?
C4 Fe1 N12 91.88(10) . . ?
C2 Fe1 N12 113.81(11) . . ?
C1 Fe1 N12 87.61(11) . . ?
C3 Fe1 N12 150.51(11) . . ?
N11 N12 C61 109.1(2) . . ?
N11 N12 Fe1 116.47(17) . . ?
C61 N12 Fe1 134.38(19) . . ?
C2 N3 C9 111.4(2) . . ?
C2 N3 C8 119.0(2) . . ?
C9 N3 C8 128.0(2) . . ?
N10 N9 C68 109.1(2) . . ?
N10 N9 Fe1 117.92(17) . . ?
C68 N9 Fe1 132.91(18) . . ?
N2 C7 C8 119.6(2) . . ?
N2 C7 H7A 107.4 . . ?
C8 C7 H7A 107.4 . . ?
N2 C7 H7B 107.4 . . ?
C8 C7 H7B 107.4 . . ?
H7A C7 H7B 106.9 . . ?
C4 N8 C17 112.2(2) . . ?
C4 N8 C18 121.0(2) . . ?
C17 N8 C18 126.2(2) . . ?
C4 N7 C16 111.7(2) . . ?
C4 N7 C15 116.5(2) . . ?
C16 N7 C15 127.4(2) . . ?
C73 C68 C69 117.4(3) . . ?
C73 C68 N9 120.1(3) . . ?
C69 C68 N9 122.4(3) . . ?
C38 C37 C42 119.3(3) . . ?
C38 C37 C12 122.7(3) . . ?
C42 C37 C12 118.0(3) . . ?
C56 C55 C60 118.1(3) . . ?
C56 C55 C17 120.5(3) . . ?
C60 C55 C17 121.3(3) . . ?
C32 C31 C36 119.0(3) . . ?
C32 C31 C10 121.1(3) . . ?
C36 C31 C10 119.8(3) . . ?
C3 N5 C12 112.8(2) . . ?
C3 N5 C11 121.4(2) . . ?
C12 N5 C11 125.8(2) . . ?
C50 C49 C54 118.5(3) . . ?
C50 C49 C16 120.4(3) . . ?
C54 C49 C16 121.0(3) . . ?
F4 P1 F5 93.40(16) . . ?
F4 P1 F3 92.29(13) . . ?
F5 P1 F3 90.43(12) . . ?
F4 P1 F6 92.03(14) . . ?
F5 P1 F6 91.09(14) . . ?
F3 P1 F6 175.33(15) . . ?
F4 P1 F2 90.76(16) . . ?
F5 P1 F2 175.84(15) . . ?
F3 P1 F2 89.53(14) . . ?
F6 P1 F2 88.64(15) . . ?
F4 P1 F1 177.83(15) . . ?
F5 P1 F1 88.72(13) . . ?
F3 P1 F1 88.18(11) . . ?
F6 P1 F1 87.44(12) . . ?
F2 P1 F1 87.12(14) . . ?
N7 C4 N8 104.1(2) . . ?
N7 C4 Fe1 127.7(2) . . ?
N8 C4 Fe1 128.2(2) . . ?
C6 C5 N1 105.4(2) . . ?
C6 C5 C19 132.9(3) . . ?
N1 C5 C19 121.6(3) . . ?
N2 C1 N1 103.6(2) . . ?
N2 C1 Fe1 128.3(2) . . ?
N1 C1 Fe1 127.1(2) . . ?
N3 C2 N4 104.5(2) . . ?
N3 C2 Fe1 127.4(2) . . ?
N4 C2 Fe1 128.0(2) . . ?
C5 C6 N2 107.1(2) . . ?
C5 C6 C25 128.3(3) . . ?
N2 C6 C25 124.2(3) . . ?
N5 C3 N6 103.2(2) . . ?
N5 C3 Fe1 126.2(2) . . ?
N6 C3 Fe1 129.2(2) . . ?
N3 C8 C7 113.2(2) . . ?
N3 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
N3 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
N6 C14 C15 118.0(2) . . ?
N6 C14 H14A 107.8 . . ?
C15 C14 H14A 107.8 . . ?
N6 C14 H14B 107.8 . . ?
C15 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
C16 C17 N8 105.8(2) . . ?
C16 C17 C55 133.0(3) . . ?
N8 C17 C55 121.0(2) . . ?
C13 C12 N5 105.7(3) . . ?
C13 C12 C37 128.8(3) . . ?
N5 C12 C37 125.0(3) . . ?
N1 C18 N8 108.9(2) . . ?
N1 C18 H18A 109.9 . . ?
N8 C18 H18A 109.9 . . ?
N1 C18 H18B 109.9 . . ?
N8 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
N7 C15 C14 110.7(2) . . ?
N7 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
N7 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 N7 106.2(2) . . ?
C17 C16 C49 131.5(3) . . ?
N7 C16 C49 122.2(2) . . ?
C12 C13 N6 107.0(2) . . ?
C12 C13 C43 127.5(3) . . ?
N6 C13 C43 125.3(3) . . ?
C9 C10 N4 105.9(2) . . ?
C9 C10 C31 132.6(3) . . ?
N4 C10 C31 121.2(2) . . ?
N5 C11 N4 109.7(2) . . ?
N5 C11 H11A 109.7 . . ?
N4 C11 H11A 109.7 . . ?
N5 C11 H11B 109.7 . . ?
N4 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C3 N6 C13 111.2(2) . . ?
C3 N6 C14 130.8(2) . . ?
C13 N6 C14 118.0(2) . . ?
C1 N1 C5 112.5(2) . . ?
C1 N1 C18 121.8(2) . . ?
C5 N1 C18 125.2(2) . . ?
C1 N2 C6 111.2(2) . . ?
C1 N2 C7 130.4(2) . . ?
C6 N2 C7 118.2(2) . . ?
N10 N11 N12 114.6(2) . . ?
N11 N10 N9 114.9(2) . . ?
C2 N4 C10 112.1(2) . . ?
C2 N4 C11 120.5(2) . . ?
C10 N4 C11 126.4(2) . . ?
C26 C25 C30 119.6(3) . . ?
C26 C25 C6 120.7(3) . . ?
C30 C25 C6 119.4(3) . . ?
C20 C19 C24 119.9(3) . . ?
C20 C19 C5 119.9(3) . . ?
C24 C19 C5 120.0(3) . . ?
C43 C48 C47 120.0(3) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C46 C47 C48 119.4(3) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C51 C50 C49 121.2(3) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C23 C24 C19 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C58 C59 C60 120.2(3) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C35 C36 C31 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C25 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C53 C54 C49 120.5(3) . . ?
C53 C54 H54 119.7 . . ?
C49 C54 H54 119.7 . . ?
C25 C26 C27 118.9(3) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C45 C46 C47 120.9(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C59 C58 C57 118.8(3) . . ?
C59 C58 H58 120.6 . . ?
C57 C58 H58 120.6 . . ?
C37 C38 C39 119.0(4) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C50 C51 C52 119.5(3) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C55 C60 C59 121.3(3) . . ?
C55 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C53 C52 C51 119.8(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C40 C41 C42 118.8(4) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C46 C45 C44 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C41 C42 C37 121.4(4) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
C48 C43 C44 119.2(3) . . ?
C48 C43 C13 123.7(3) . . ?
C44 C43 C13 117.2(3) . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C27 C28 C29 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C58 C57 C56 121.0(4) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C55 C56 C57 120.6(3) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C39 C40 C41 120.9(4) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C62 C61 C66 116.6(3) . . ?
C62 C61 N12 122.0(3) . . ?
C66 C61 N12 121.4(3) . . ?
C66 C65 C64 122.2(3) . . ?
C66 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
C72 C73 C68 121.5(3) . . ?
C72 C73 H73 119.3 . . ?
C68 C73 H73 119.3 . . ?
C72 C71 C70 117.6(3) . . ?
C72 C71 C74 120.9(3) . . ?
C70 C71 C74 121.5(3) . . ?
C71 C72 C73 121.4(3) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C63 C62 C61 121.2(3) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C63 C64 C65 116.4(3) . . ?
C63 C64 C67 122.0(3) . . ?
C65 C64 C67 121.6(3) . . ?
C64 C63 C62 122.1(3) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C65 C66 C61 121.4(3) . . ?
C65 C66 H66 119.3 . . ?
C61 C66 H66 119.3 . . ?
C69 C70 C71 121.6(3) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 H70 119.2 . . ?
C70 C69 C68 120.5(3) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C10 C9 N3 106.1(2) . . ?
C10 C9 C75 129.3(3) . . ?
N3 C9 C75 123.0(3) . . ?
C77 C75 C76 118.6(3) . . ?
C77 C75 C9 122.4(3) . . ?
C76 C75 C9 118.8(3) . . ?
C78 C76 C75 120.5(3) . . ?
C78 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C75 C77 C80 120.5(3) . . ?
C75 C77 H77 119.8 . . ?
C80 C77 H77 119.8 . . ?
C80 C79 C78 120.2(3) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C79 C78 C76 119.8(3) . . ?
C79 C78 H78 120.1 . . ?
C76 C78 H78 120.1 . . ?
C79 C80 C77 120.4(3) . . ?
C79 C80 H80 119.8 . . ?
C77 C80 H80 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        24.77
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.180
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 1012072'
