##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section B. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section B, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_PTZ_LS-dis_P-1
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2011-09-05
_journal_date_accepted     2011-12-11
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2012
_journal_volume     68
_journal_issue      1
_journal_page_first     40
_journal_page_last     56
_journal_paper_category     FA
_journal_paper_doi     10.1107/S0108768111053298
_journal_coeditor_code     PC5004
_chemical_name_systematic
;
 ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H48 Fe N24, 2(B F4)'
_chemical_formula_sum     'C24 H48 B2 F8 Fe N24'
_chemical_formula_weight     902.33
_chemical_melting_point     ?
_symmetry_cell_setting     'triclinic'
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     16.1235(12)
_cell_length_b     16.0450(11)
_cell_length_c     16.3134(12)
_cell_angle_alpha     83.583(6)
_cell_angle_beta     96.870(6)
_cell_angle_gamma     95.663(6)
_cell_volume     4148.2(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     84.0(10)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'violet'
_exptl_crystal_size_max     0.61
_exptl_crystal_size_mid     0.53
_exptl_crystal_size_min     0.14
_exptl_crystal_density_diffrn     1.445
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1872
_exptl_absorpt_coefficient_mu     0.452
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min     0.7699
_exptl_absorpt_correction_T_max     0.9394
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     84.0(10)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
;
Oxford Diffraction Diffractometer with Sapphire3 detector
;
_diffrn_measurement_method     'ω - scan'
_diffrn_detector_area_resol_mean     16.0328
_diffrn_reflns_number     24788
_diffrn_reflns_av_R_equivalents     0.0238
_diffrn_reflns_av_sigmaI/netI     0.0365
_diffrn_reflns_theta_min     3.41
_diffrn_reflns_theta_max     25.06
_diffrn_reflns_theta_full     25.06
_diffrn_measured_fraction_theta_max     0.844
_diffrn_measured_fraction_theta_full     0.844
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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.
;
_reflns_number_total     12420
_reflns_number_gt     8851
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     fullcycle
_refine_ls_R_factor_all     0.0992
_refine_ls_R_factor_gt     0.0697
_refine_ls_wR_factor_gt     0.1844
_refine_ls_wR_factor_ref     0.2182
_refine_ls_goodness_of_fit_ref     1.029
_refine_ls_restrained_S_all     1.029
_refine_ls_number_reflns     12420
_refine_ls_number_parameters     771
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.1074P)²+8.9080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     1.256
_refine_ls_shift/su_mean     0.070
_refine_diff_density_max     0.715
_refine_diff_density_min     -0.901
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'B' 'B' 0.0013 0.0007
                         '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'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_structure_solution     'SuperFlip (Palatinus, 2007)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Fe Fe1 0.25312(4) 0.50534(4) 0.24988(4) 0.0180(2) Uani d . 1 1 . .
    N N111 0.3762(2) 0.4895(2) 0.2712(3) 0.0200(5) Uani d . 1 1 . .
    N N112 0.4318(3) 0.5177(3) 0.2165(3) 0.0240(6) Uani d . 1 1 . .
    N N113 0.5056(3) 0.4938(3) 0.2465(3) 0.0294(6) Uani d . 1 1 . .
    N N114 0.4982(2) 0.4529(3) 0.3229(3) 0.0251(6) Uani d . 1 1 . .
    C C111 0.4199(3) 0.4498(3) 0.3372(3) 0.0208(6) Uani d . 1 1 . .
    H H111 0.3975 0.4238 0.3860 0.025 Uiso calc R 1 1 . .
    C C112 0.5714(3) 0.4172(3) 0.3746(4) 0.0304(7) Uani d . 1 1 . .
    H H11A 0.5540 0.3925 0.4289 0.036 Uiso calc R 1 1 . .
    H H11B 0.6158 0.4632 0.3850 0.036 Uiso calc R 1 1 . .
    C C113 0.6073(3) 0.3499(3) 0.3336(4) 0.0318(8) Uani d . 1 1 . .
    H H11C 0.6553 0.3283 0.3708 0.038 Uiso calc R 1 1 . .
    H H11D 0.6287 0.3758 0.2814 0.038 Uiso calc R 1 1 . .
    C C114 0.5430(4) 0.2761(4) 0.3143(5) 0.0460(10) Uani d . 1 1 . .
    H H11E 0.5710 0.2317 0.2947 0.069 Uiso calc R 1 1 . .
    H H11F 0.4995 0.2954 0.2711 0.069 Uiso calc R 1 1 . .
    H H11G 0.5173 0.2537 0.3646 0.069 Uiso calc R 1 1 . .
    N N121 0.2642(3) 0.5276(3) 0.1297(3) 0.0231(6) Uani d . 1 1 . .
    N N122 0.2400(3) 0.4706(3) 0.0727(3) 0.0294(6) Uani d . 1 1 . .
    N N123 0.2584(3) 0.5007(3) -0.0003(3) 0.0296(6) Uani d . 1 1 . .
    N N124 0.2934(3) 0.5807(3) 0.0084(3) 0.0236(6) Uani d . 1 1 . .
    C C121 0.2982(3) 0.5948(3) 0.0861(3) 0.0187(6) Uani d . 1 1 . .
    H H121 0.3222 0.6452 0.1082 0.022 Uiso calc R 1 1 . .
    C C122 0.3216(3) 0.6361(3) -0.0618(3) 0.0287(7) Uani d . 1 1 . .
    H H12C 0.3272 0.6950 -0.0479 0.034 Uiso calc R 1 1 . .
    H H12D 0.2786 0.6318 -0.1102 0.034 Uiso calc R 1 1 . .
    C C123 0.4067(3) 0.6145(3) -0.0859(4) 0.0319(8) Uani d . 1 1 . .
    H H12A 0.3995 0.5578 -0.1055 0.038 Uiso calc R 1 1 . .
    H H12B 0.4236 0.6553 -0.1323 0.038 Uiso calc R 1 1 . .
    C C124 0.4768(4) 0.6162(4) -0.0134(4) 0.0385(8) Uani d . 1 1 . .
    H H12E 0.5300 0.6073 -0.0331 0.058 Uiso calc R 1 1 . .
    H H12F 0.4635 0.5715 0.0303 0.058 Uiso calc R 1 1 . .
    H H12G 0.4817 0.6710 0.0089 0.058 Uiso calc R 1 1 . .
    N N131 0.2785(3) 0.6275(3) 0.2611(3) 0.0197(5) Uani d . 1 1 . .
    N N132 0.2272(3) 0.6883(3) 0.2279(3) 0.0267(6) Uani d . 1 1 . .
    N N133 0.2597(3) 0.7635(3) 0.2443(3) 0.0245(6) Uani d . 1 1 . .
    N N134 0.3340(3) 0.7509(2) 0.2900(3) 0.0201(5) Uani d . 1 1 . .
    C C131 0.3470(3) 0.6706(3) 0.2983(3) 0.0204(6) Uani d . 1 1 . .
    H H131 0.3958 0.6467 0.3256 0.025 Uiso calc R 1 1 . .
    C C132 0.3930(3) 0.8242(3) 0.3165(4) 0.0266(7) Uani d . 1 1 . .
    H H13A 0.4473 0.8038 0.3413 0.032 Uiso calc R 1 1 . .
    H H13B 0.4034 0.8643 0.2674 0.032 Uiso calc R 1 1 . .
    C C133 0.3581(3) 0.8670(3) 0.3766(4) 0.0316(8) Uani d . 1 1 . .
    H H13C 0.3066 0.8918 0.3497 0.038 Uiso calc R 1 1 . .
    H H13D 0.3989 0.9136 0.3942 0.038 Uiso calc R 1 1 . .
    C C134 0.3368(4) 0.8091(4) 0.4531(4) 0.0446(9) Uani d . 1 1 . .
    H H13E 0.3162 0.8418 0.4925 0.067 Uiso calc R 1 1 . .
    H H13F 0.3872 0.7830 0.4794 0.067 Uiso calc R 1 1 . .
    H H13G 0.2934 0.7651 0.4367 0.067 Uiso calc R 1 1 . .
    N N141 0.1293(2) 0.5224(3) 0.2273(3) 0.0219(5) Uani d . 1 1 . .
    N N142 0.0725(3) 0.4960(3) 0.2824(3) 0.0271(6) Uani d . 1 1 . .
    N N143 -0.0023(3) 0.5162(3) 0.2490(3) 0.0304(6) Uani d . 1 1 . .
    N N144 0.0073(2) 0.5531(3) 0.1711(3) 0.0247(6) Uani d . 1 1 . .
    C C141 0.0878(3) 0.5578(3) 0.1590(3) 0.0223(7) Uani d . 1 1 . .
    H H141 0.1114 0.5820 0.1103 0.027 Uiso calc R 1 1 . .
    C C142 -0.0636(3) 0.5833(3) 0.1136(4) 0.0304(7) Uani d . 1 1 . .
    H H14C -0.1154 0.5475 0.1247 0.036 Uiso calc R 1 1 . .
    H H14D -0.0532 0.5783 0.0558 0.036 Uiso calc R 1 1 . .
    C C143 -0.0759(4) 0.6757(3) 0.1231(4) 0.0373(8) Uani d . 1 1 . .
    H H14E -0.0224 0.7106 0.1177 0.045 Uiso calc R 1 1 . .
    H H14F -0.0923 0.6797 0.1790 0.045 Uiso calc R 1 1 . .
    C C144 -0.1442(4) 0.7097(4) 0.0566(4) 0.0440(9) Uani d . 1 1 . .
    H H14G -0.1594 0.7636 0.0708 0.066 Uiso calc R 1 1 . .
    H H14H -0.1939 0.6692 0.0545 0.066 Uiso calc R 1 1 . .
    H H14I -0.1227 0.7180 0.0023 0.066 Uiso calc R 1 1 . .
    N N151 0.2444(3) 0.4828(3) 0.3699(3) 0.0234(6) Uani d . 1 1 . .
    N N152 0.2758(3) 0.5363(3) 0.4294(3) 0.0272(6) Uani d . 1 1 . .
    N N153 0.2624(3) 0.5029(3) 0.5020(3) 0.0273(9) Uani d . 1 1 . .
    N N154 0.2219(3) 0.4254(2) 0.4934(3) 0.0234(9) Uani d . 1 1 . .
    C C151 0.2104(3) 0.4148(3) 0.4145(3) 0.0196(6) Uani d . 1 1 . .
    H H151 0.1823 0.3663 0.3919 0.024 Uiso calc R 1 1 . .
    C C152 0.2008(3) 0.3673(3) 0.5649(3) 0.0262(7) Uani d . 1 1 . .
    H H15A 0.2502 0.3655 0.6073 0.031 Uiso calc R 1 1 . .
    H H15B 0.1870 0.3100 0.5474 0.031 Uiso calc R 1 1 . .
    C C153 0.1279(3) 0.3929(3) 0.6029(4) 0.0291(7) Uani d . 1 1 . .
    H H15C 0.1440 0.4477 0.6253 0.035 Uiso calc R 1 1 . .
    H H15D 0.1151 0.3509 0.6499 0.035 Uiso calc R 1 1 . .
    C C154 0.0482(4) 0.4004(4) 0.5408(4) 0.0432(9) Uani d . 1 1 . .
    H H15E 0.0018 0.4125 0.5700 0.065 Uiso calc R 1 1 . .
    H H15F 0.0338 0.3474 0.5158 0.065 Uiso calc R 1 1 . .
    H H15G 0.0586 0.4462 0.4972 0.065 Uiso calc R 1 1 . .
    N N161 0.2286(2) 0.3825(3) 0.2401(2) 0.0180(5) Uani d . 1 1 . .
    N N162 0.2815(3) 0.3240(3) 0.2743(3) 0.0298(6) Uani d . 1 1 . .
    N N163 0.2489(3) 0.2479(3) 0.2607(3) 0.0284(6) Uani d . 1 1 . .
    N N164 0.1740(3) 0.2579(2) 0.2154(3) 0.0218(5) Uani d . 1 1 . .
    C C161 0.1607(3) 0.3387(3) 0.2039(3) 0.0208(6) Uani d . 1 1 . .
    H H161 0.1120 0.3617 0.1753 0.025 Uiso calc R 1 1 . .
    C C162 0.1134(3) 0.1835(3) 0.1955(4) 0.0286(7) Uani d . 1 1 . .
    H H16A 0.0960 0.1535 0.2479 0.034 Uiso calc R 1 1 . .
    H H16B 0.0627 0.2040 0.1621 0.034 Uiso calc R 1 1 . .
    C C163 0.1494(3) 0.1238(3) 0.1494(3) 0.0262(7) Uani d . 1 1 . .
    H H16C 0.1760 0.1562 0.1027 0.031 Uiso calc R 1 1 . .
    H H16D 0.1030 0.0857 0.1253 0.031 Uiso calc R 1 1 . .
    C C164 0.2159(4) 0.0687(4) 0.2022(4) 0.0361(8) Uani d . 1 1 . .
    H H16E 0.2292 0.0250 0.1695 0.054 Uiso calc R 1 1 . .
    H H16F 0.1930 0.0421 0.2527 0.054 Uiso calc R 1 1 . .
    H H16G 0.2670 0.1045 0.2173 0.054 Uiso calc R 1 1 . .
    Fe Fe2 0.75223(4) 0.00501(4) 0.25002(4) 0.0207(2) Uani d . 1 1 . .
    N N211 0.8752(3) -0.0108(3) 0.2731(3) 0.0200(5) Uani d . 1 1 . .
    N N212 0.9313(3) 0.0170(3) 0.2186(3) 0.0240(6) Uani d . 1 1 . .
    N N213 1.0048(3) -0.0059(3) 0.2481(3) 0.0294(6) Uani d . 1 1 . .
    N N214 0.9978(3) -0.0490(3) 0.3218(3) 0.0251(6) Uani d . 1 1 . .
    C C211 0.9179(3) -0.0543(3) 0.3351(4) 0.0208(6) Uani d . 1 1 . .
    H H211 0.8949 -0.0846 0.3817 0.025 Uiso calc R 1 1 . .
    C C212 1.0699(3) -0.0843(4) 0.3746(4) 0.0304(7) Uani d . 1 1 . .
    H H21C 1.0513 -0.1102 0.4281 0.036 Uiso calc R 1 1 . .
    H H21D 1.1136 -0.0382 0.3867 0.036 Uiso calc R 1 1 . .
    C C213 1.1074(4) -0.1501(4) 0.3334(4) 0.0318(8) Uani d . 1 1 . .
    H H21A 1.1553 -0.1716 0.3709 0.038 Uiso calc R 1 1 . .
    H H21B 1.1292 -0.1233 0.2817 0.038 Uiso calc R 1 1 . .
    C C214 1.0432(4) -0.2246(4) 0.3125(5) 0.0460(10) Uani d . 1 1 . .
    H H21E 1.0693 -0.2635 0.2833 0.069 Uiso calc R 1 1 . .
    H H21F 0.9947 -0.2035 0.2771 0.069 Uiso calc R 1 1 . .
    H H21G 1.0248 -0.2542 0.3640 0.069 Uiso calc R 1 1 . .
    N N221 0.7636(3) 0.0278(3) 0.1295(3) 0.0231(6) Uani d . 1 1 . .
    N N222 0.7393(3) -0.0316(3) 0.0726(3) 0.0294(6) Uani d . 1 1 . .
    N N223 0.7565(3) 0.0013(3) -0.0004(3) 0.0296(6) Uani d . 1 1 . .
    N N224 0.7934(3) 0.0804(3) 0.0082(3) 0.0236(6) Uani d . 1 1 . .
    C C221 0.7964(3) 0.0956(3) 0.0858(3) 0.0187(6) Uani d . 1 1 . .
    H H221 0.8185 0.1467 0.1074 0.022 Uiso calc R 1 1 . .
    C C222 0.8224(4) 0.1345(4) -0.0640(4) 0.0287(7) Uani d . 1 1 . .
    H H22A 0.8281 0.1940 -0.0516 0.034 Uiso calc R 1 1 . .
    H H22B 0.7796 0.1292 -0.1124 0.034 Uiso calc R 1 1 . .
    C C223 0.9051(4) 0.1124(4) -0.0862(4) 0.0319(8) Uani d . 1 1 . .
    H H22C 0.9215 0.1519 -0.1339 0.038 Uiso calc R 1 1 . .
    H H22D 0.8973 0.0551 -0.1046 0.038 Uiso calc R 1 1 . .
    C C224 0.9778(4) 0.1151(4) -0.0154(4) 0.0385(8) Uani d . 1 1 . .
    H H22E 1.0289 0.1003 -0.0352 0.058 Uiso calc R 1 1 . .
    H H22F 0.9633 0.0748 0.0315 0.058 Uiso calc R 1 1 . .
    H H22G 0.9872 0.1719 0.0025 0.058 Uiso calc R 1 1 . .
    N N231 0.7786(3) 0.1274(3) 0.2619(3) 0.0197(5) Uani d . 1 1 . .
    N N232 0.7256(3) 0.1895(3) 0.2266(3) 0.0267(6) Uani d . 1 1 . .
    N N233 0.7609(3) 0.2626(3) 0.2434(3) 0.0245(6) Uani d . 1 1 . .
    N N234 0.8353(3) 0.2502(3) 0.2884(3) 0.0201(5) Uani d . 1 1 . .
    C C231 0.8459(3) 0.1686(3) 0.2994(3) 0.0204(6) Uani d . 1 1 . .
    H H231 0.8932 0.1437 0.3289 0.025 Uiso calc R 1 1 . .
    C C232 0.8928(4) 0.3237(3) 0.3175(4) 0.0266(7) Uani d . 1 1 . .
    H H23A 0.9470 0.3033 0.3426 0.032 Uiso calc R 1 1 . .
    H H23B 0.9039 0.3644 0.2689 0.032 Uiso calc R 1 1 . .
    C C233 0.8572(4) 0.3677(4) 0.3791(4) 0.0316(8) Uani d . 1 1 . .
    H H23C 0.8054 0.3921 0.3524 0.038 Uiso calc R 1 1 . .
    H H23D 0.8978 0.4147 0.3961 0.038 Uiso calc R 1 1 . .
    C C234 0.8368(4) 0.3104(4) 0.4563(4) 0.0446(9) Uani d . 1 1 . .
    H H23E 0.8175 0.3437 0.4961 0.067 Uiso calc R 1 1 . .
    H H23F 0.8871 0.2838 0.4817 0.067 Uiso calc R 1 1 . .
    H H23G 0.7925 0.2668 0.4408 0.067 Uiso calc R 1 1 . .
    N N241 0.6289(3) 0.0198(3) 0.2265(3) 0.0219(5) Uani d . 1 1 . .
    N N242 0.5729(3) -0.0041(3) 0.2819(3) 0.0271(6) Uani d . 1 1 . .
    N N243 0.5003(3) 0.0166(3) 0.2481(3) 0.0304(6) Uani d . 1 1 . .
    N N244 0.5064(3) 0.0520(3) 0.1711(3) 0.0247(6) Uani d . 1 1 . .
    C C241 0.5854(3) 0.0562(3) 0.1590(4) 0.0223(7) Uani d . 1 1 . .
    H H241 0.6083 0.0811 0.1101 0.027 Uiso calc R 1 1 . .
    C C242 0.4351(3) 0.0849(4) 0.1146(4) 0.0304(7) Uani d . 1 1 . .
    H H24A 0.3829 0.0500 0.1263 0.036 Uiso calc R 1 1 . .
    H H24B 0.4443 0.0795 0.0565 0.036 Uiso calc R 1 1 . .
    C C243 0.4238(4) 0.1760(4) 0.1229(5) 0.0373(8) Uani d . 1 1 . .
    H H24C 0.4775 0.2106 0.1173 0.045 Uiso calc R 1 1 . .
    H H24D 0.4071 0.1809 0.1786 0.045 Uiso calc R 1 1 . .
    C C244 0.3562(4) 0.2086(4) 0.0558(5) 0.0440(9) Uani d . 1 1 . .
    H H24E 0.3522 0.2686 0.0593 0.066 Uiso calc R 1 1 . .
    H H24F 0.3020 0.1773 0.0643 0.066 Uiso calc R 1 1 . .
    H H24G 0.3712 0.2006 0.0009 0.066 Uiso calc R 1 1 . .
    N N251 0.7423(3) -0.0187(3) 0.3713(3) 0.0234(6) Uani d . 1 1 . .
    N N252 0.7757(3) 0.0366(3) 0.4294(3) 0.0272(6) Uani d . 1 1 . .
    N N253 0.7211(3) -0.0749(3) 0.4929(3) 0.0273(9) Uani d . 1 1 . .
    N N254 0.7616(3) 0.0019(3) 0.5029(3) 0.0234(9) Uani d . 1 1 . .
    C C251 0.7083(3) -0.0870(3) 0.4136(4) 0.0196(6) Uani d . 1 1 . .
    H H251 0.6801 -0.1354 0.3908 0.024 Uiso calc R 1 1 . .
    C C252 0.6991(4) -0.1331(4) 0.5655(4) 0.0262(7) Uani d . 1 1 . .
    H H25C 0.7484 -0.1348 0.6079 0.031 Uiso calc R 1 1 . .
    H H25D 0.6855 -0.1905 0.5482 0.031 Uiso calc R 1 1 . .
    C C253 0.6257(4) -0.1081(4) 0.6038(4) 0.0291(7) Uani d . 1 1 . .
    H H25A 0.6419 -0.0539 0.6276 0.035 Uiso calc R 1 1 . .
    H H25B 0.6122 -0.1511 0.6498 0.035 Uiso calc R 1 1 . .
    C C254 0.5470(4) -0.0989(5) 0.5411(5) 0.0432(9) Uani d . 1 1 . .
    H H25E 0.5011 -0.0838 0.5694 0.065 Uiso calc R 1 1 . .
    H H25F 0.5306 -0.1524 0.5174 0.065 Uiso calc R 1 1 . .
    H H25G 0.5593 -0.0547 0.4966 0.065 Uiso calc R 1 1 . .
    N N261 0.7283(3) -0.1172(3) 0.2384(3) 0.0180(5) Uani d . 1 1 . .
    N N262 0.7809(3) -0.1776(3) 0.2749(3) 0.0298(6) Uani d . 1 1 . .
    N N263 0.7481(3) -0.2518(3) 0.2615(3) 0.0284(6) Uani d . 1 1 . .
    N N264 0.6730(3) -0.2420(3) 0.2148(3) 0.0218(5) Uani d . 1 1 . .
    C C261 0.6596(3) -0.1614(3) 0.2030(3) 0.0208(6) Uani d . 1 1 . .
    H H261 0.6106 -0.1384 0.1749 0.025 Uiso calc R 1 1 . .
    C C262 0.6127(3) -0.3168(3) 0.1944(4) 0.0286(7) Uani d . 1 1 . .
    H H26A 0.5943 -0.3465 0.2466 0.034 Uiso calc R 1 1 . .
    H H26B 0.5625 -0.2966 0.1599 0.034 Uiso calc R 1 1 . .
    C C263 0.6499(3) -0.3774(3) 0.1493(4) 0.0262(7) Uani d . 1 1 . .
    H H26C 0.6776 -0.3455 0.1031 0.031 Uiso calc R 1 1 . .
    H H26D 0.6039 -0.4157 0.1247 0.031 Uiso calc R 1 1 . .
    C C264 0.7132(4) -0.4303(4) 0.2026(4) 0.0361(8) Uani d . 1 1 . .
    H H26E 0.7318 -0.4706 0.1692 0.054 Uiso calc R 1 1 . .
    H H26F 0.6870 -0.4609 0.2496 0.054 Uiso calc R 1 1 . .
    H H26G 0.7615 -0.3935 0.2233 0.054 Uiso calc R 1 1 . .
    B B100 0.0776(4) 0.1732(4) 0.4294(4) 0.0203(6) Uani d . 1 1 . .
    F F101 0.12768(19) 0.1695(2) 0.5044(2) 0.0397(10) Uani d . 1 1 . .
    F F102 -0.0075(2) 0.1807(3) 0.4487(3) 0.0751(15) Uani d . 1 1 . .
    F F103 0.0835(4) 0.1084(2) 0.3905(3) 0.0801(17) Uani d . 1 1 . .
    F F104 0.1004(2) 0.24742(19) 0.3812(2) 0.0352(10) Uani d . 1 1 . .
    B B200 0.4322(4) 0.3203(4) 0.5669(4) 0.0203(6) Uani d . 1 1 . .
    F F201 0.3748(2) 0.3334(3) 0.4957(3) 0.0562(14) Uani d . 1 1 . .
    F F202 0.4015(2) 0.2522(2) 0.6186(2) 0.0393(11) Uani d . 1 1 . .
    F F203 0.5044(2) 0.3163(4) 0.5495(3) 0.090(2) Uani d . 1 1 . .
    F F204 0.4335(5) 0.3897(3) 0.6122(3) 0.143(3) Uani d . 1 1 . .
    B B300 -0.0854(4) 0.3406(4) 0.0857(4) 0.0203(6) Uani d . 1 1 . .
    F F301 0.0027(2) 0.3665(3) 0.0762(2) 0.0463(12) Uani d . 1 1 . .
    F F302 -0.1223(2) 0.39330(19) 0.1186(2) 0.0382(10) Uani d . 1 1 . .
    F F303 -0.0837(2) 0.2587(2) 0.1272(2) 0.0372(11) Uani d . 1 1 . .
    F F304 -0.1216(2) 0.3284(2) 0.0011(2) 0.0390(11) Uani d . 1 1 . .
    B B400 0.4249(4) 0.8324(4) 0.0760(4) 0.0203(6) Uani d . 1 1 . .
    F F401 0.5044(2) 0.8663(3) 0.0775(3) 0.0569(14) Uani d . 1 1 . .
    F F402 0.4134(2) 0.7592(2) 0.1293(2) 0.0353(10) Uani d . 1 1 . .
    F F403 0.3795(3) 0.8916(3) 0.1160(3) 0.0534(13) Uani d . 1 1 . .
    F F404 0.3790(2) 0.8316(3) 0.0010(2) 0.0392(11) Uani d . 1 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 N151 . 1.971(5) ?
    Fe1 N121 . 1.979(5) ?
    Fe1 N131 . 1.987(4) ?
    Fe1 N161 . 1.991(4) ?
    Fe1 N111 . 2.009(4) ?
    Fe1 N141 . 2.026(4) ?
    N111 N112 . 1.351(6) ?
    N111 C111 . 1.348(7) ?
    N112 N113 . 1.308(6) ?
    N113 N114 . 1.355(7) ?
    N114 C111 . 1.306(7) ?
    N114 C112 . 1.491(7) ?
    C111 H111 . 0.9500 ?
    C112 C113 . 1.525(9) ?
    C112 H11A . 0.9900 ?
    C112 H11B . 0.9900 ?
    C113 C114 . 1.530(8) ?
    C113 H11C . 0.9900 ?
    C113 H11D . 0.9900 ?
    C114 H11E . 0.9800 ?
    C114 H11F . 0.9800 ?
    C114 H11G . 0.9800 ?
    N121 C121 . 1.332(6) ?
    N121 N122 . 1.374(6) ?
    N122 N123 . 1.290(7) ?
    N123 N124 . 1.367(6) ?
    N124 C121 . 1.304(7) ?
    N124 C122 . 1.459(7) ?
    C121 H121 . 0.9500 ?
    C122 C123 . 1.553(9) ?
    C122 H12C . 0.9900 ?
    C122 H12D . 0.9900 ?
    C123 C124 . 1.536(8) ?
    C123 H12A . 0.9900 ?
    C123 H12B . 0.9900 ?
    C124 H12E . 0.9800 ?
    C124 H12F . 0.9800 ?
    C124 H12G . 0.9800 ?
    N131 C131 . 1.359(6) ?
    N131 N132 . 1.365(6) ?
    N132 N133 . 1.310(6) ?
    N133 N134 . 1.354(6) ?
    N134 C131 . 1.316(7) ?
    N134 C132 . 1.506(6) ?
    C131 H131 . 0.9500 ?
    C132 C133 . 1.452(9) ?
    C132 H13A . 0.9900 ?
    C132 H13B . 0.9900 ?
    C133 C134 . 1.523(9) ?
    C133 H13C . 0.9900 ?
    C133 H13D . 0.9900 ?
    C134 H13E . 0.9800 ?
    C134 H13F . 0.9800 ?
    C134 H13G . 0.9800 ?
    N141 C141 . 1.329(7) ?
    N141 N142 . 1.363(6) ?
    N142 N143 . 1.318(6) ?
    N143 N144 . 1.360(7) ?
    N144 C141 . 1.328(7) ?
    N144 C142 . 1.474(7) ?
    C141 H141 . 0.9500 ?
    C142 C143 . 1.543(8) ?
    C142 H14C . 0.9900 ?
    C142 H14D . 0.9900 ?
    C143 C144 . 1.545(9) ?
    C143 H14E . 0.9900 ?
    C143 H14F . 0.9900 ?
    C144 H14G . 0.9800 ?
    C144 H14H . 0.9800 ?
    C144 H14I . 0.9800 ?
    N151 C151 . 1.349(6) ?
    N151 N152 . 1.384(6) ?
    N152 N153 . 1.279(6) ?
    N153 N154 . 1.360(6) ?
    N154 C151 . 1.306(7) ?
    N154 C152 . 1.461(7) ?
    C151 H151 . 0.9500 ?
    C152 C153 . 1.503(8) ?
    C152 H15A . 0.9900 ?
    C152 H15B . 0.9900 ?
    C153 C154 . 1.544(8) ?
    C153 H15C . 0.9900 ?
    C153 H15D . 0.9900 ?
    C154 H15E . 0.9800 ?
    C154 H15F . 0.9800 ?
    C154 H15G . 0.9800 ?
    N161 C161 . 1.353(6) ?
    N161 N162 . 1.359(6) ?
    N162 N163 . 1.312(6) ?
    N163 N164 . 1.352(6) ?
    N164 C161 . 1.323(7) ?
    N164 C162 . 1.505(6) ?
    C161 H161 . 0.9500 ?
    C162 C163 . 1.482(8) ?
    C162 H16A . 0.9900 ?
    C162 H16B . 0.9900 ?
    C163 C164 . 1.572(8) ?
    C163 H16C . 0.9900 ?
    C163 H16D . 0.9900 ?
    C164 H16E . 0.9800 ?
    C164 H16F . 0.9800 ?
    C164 H16G . 0.9800 ?
    Fe2 N221 . 1.987(5) ?
    Fe2 N261 . 1.986(5) ?
    Fe2 N231 . 1.994(5) ?
    Fe2 N251 . 1.996(5) ?
    Fe2 N211 . 2.009(5) ?
    Fe2 N241 . 2.011(5) ?
    N211 C211 . 1.324(7) ?
    N211 N212 . 1.354(7) ?
    N212 N213 . 1.296(7) ?
    N213 N214 . 1.328(7) ?
    N214 C211 . 1.324(7) ?
    N214 C212 . 1.483(7) ?
    C211 H211 . 0.9500 ?
    C212 C213 . 1.521(10) ?
    C212 H21C . 0.9900 ?
    C212 H21D . 0.9900 ?
    C213 C214 . 1.543(9) ?
    C213 H21A . 0.9900 ?
    C213 H21B . 0.9900 ?
    C214 H21E . 0.9800 ?
    C214 H21F . 0.9800 ?
    C214 H21G . 0.9800 ?
    N221 C221 . 1.331(7) ?
    N221 N222 . 1.399(7) ?
    N222 N223 . 1.297(7) ?
    N223 N224 . 1.362(6) ?
    N224 C221 . 1.310(8) ?
    N224 C222 . 1.477(8) ?
    C221 H221 . 0.9500 ?
    C222 C223 . 1.508(9) ?
    C222 H22A . 0.9900 ?
    C222 H22B . 0.9900 ?
    C223 C224 . 1.545(9) ?
    C223 H22C . 0.9900 ?
    C223 H22D . 0.9900 ?
    C224 H22E . 0.9800 ?
    C224 H22F . 0.9800 ?
    C224 H22G . 0.9800 ?
    N231 C231 . 1.333(7) ?
    N231 N232 . 1.405(7) ?
    N232 N233 . 1.296(6) ?
    N233 N234 . 1.350(6) ?
    N234 C231 . 1.326(7) ?
    N234 C232 . 1.511(7) ?
    C231 H231 . 0.9500 ?
    C232 C233 . 1.489(10) ?
    C232 H23A . 0.9900 ?
    C232 H23B . 0.9900 ?
    C233 C234 . 1.523(10) ?
    C233 H23C . 0.9900 ?
    C233 H23D . 0.9900 ?
    C234 H23E . 0.9800 ?
    C234 H23F . 0.9800 ?
    C234 H23G . 0.9800 ?
    N241 C241 . 1.341(7) ?
    N241 N242 . 1.353(7) ?
    N242 N243 . 1.290(7) ?
    N243 N244 . 1.330(7) ?
    N244 C241 . 1.306(7) ?
    N244 C242 . 1.486(7) ?
    C241 H241 . 0.9500 ?
    C242 C243 . 1.513(9) ?
    C242 H24A . 0.9900 ?
    C242 H24B . 0.9900 ?
    C243 C244 . 1.536(9) ?
    C243 H24C . 0.9900 ?
    C243 H24D . 0.9900 ?
    C244 H24E . 0.9800 ?
    C244 H24F . 0.9800 ?
    C244 H24G . 0.9800 ?
    N251 C251 . 1.334(7) ?
    N251 N252 . 1.395(7) ?
    N252 N254 . 1.300(7) ?
    N253 C251 . 1.319(8) ?
    N253 N254 . 1.353(6) ?
    N253 C252 . 1.479(7) ?
    C251 H251 . 0.9500 ?
    C252 C253 . 1.510(9) ?
    C252 H25C . 0.9900 ?
    C252 H25D . 0.9900 ?
    C253 C254 . 1.540(9) ?
    C253 H25A . 0.9900 ?
    C253 H25B . 0.9900 ?
    C254 H25E . 0.9800 ?
    C254 H25F . 0.9800 ?
    C254 H25G . 0.9800 ?
    N261 C261 . 1.359(7) ?
    N261 N262 . 1.387(7) ?
    N262 N263 . 1.284(7) ?
    N263 N264 . 1.364(7) ?
    N264 C261 . 1.322(7) ?
    N264 C262 . 1.510(7) ?
    C261 H261 . 0.9500 ?
    C262 C263 . 1.492(9) ?
    C262 H26A . 0.9900 ?
    C262 H26B . 0.9900 ?
    C263 C264 . 1.520(9) ?
    C263 H26C . 0.9900 ?
    C263 H26D . 0.9900 ?
    C264 H26E . 0.9800 ?
    C264 H26F . 0.9800 ?
    C264 H26G . 0.9800 ?
    B100 F103 . 1.295(8) ?
    B100 F101 . 1.382(7) ?
    B100 F104 . 1.395(7) ?
    B100 F102 . 1.463(8) ?
    B200 F203 . 1.240(8) ?
    B200 F204 . 1.401(8) ?
    B200 F202 . 1.392(7) ?
    B200 F201 . 1.407(8) ?
    B300 F302 . 1.278(8) ?
    B300 F303 . 1.411(7) ?
    B300 F304 . 1.460(7) ?
    B300 F301 . 1.461(7) ?
    B400 F401 . 1.340(8) ?
    B400 F404 . 1.353(8) ?
    B400 F402 . 1.392(8) ?
    B400 F403 . 1.501(9) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N151 Fe1 N121 . . 178.94(13) ?
    N151 Fe1 N131 . . 90.52(12) ?
    N121 Fe1 N131 . . 89.49(12) ?
    N151 Fe1 N161 . . 88.85(12) ?
    N121 Fe1 N161 . . 91.13(12) ?
    N131 Fe1 N161 . . 179.23(12) ?
    N151 Fe1 N111 . . 89.56(12) ?
    N121 Fe1 N111 . . 89.38(13) ?
    N131 Fe1 N111 . . 89.81(12) ?
    N161 Fe1 N111 . . 89.74(12) ?
    N151 Fe1 N141 . . 91.00(12) ?
    N121 Fe1 N141 . . 90.06(13) ?
    N131 Fe1 N141 . . 89.79(12) ?
    N161 Fe1 N141 . . 90.68(12) ?
    N111 Fe1 N141 . . 179.32(13) ?
    N112 N111 C111 . . 106.4(4) ?
    N112 N111 Fe1 . . 123.7(3) ?
    C111 N111 Fe1 . . 129.9(4) ?
    N113 N112 N111 . . 109.1(4) ?
    N112 N113 N114 . . 107.4(4) ?
    C111 N114 N113 . . 108.5(4) ?
    C111 N114 C112 . . 130.2(5) ?
    N113 N114 C112 . . 121.3(4) ?
    N114 C111 N111 . . 108.6(5) ?
    N114 C111 H111 . . 125.7 ?
    N111 C111 H111 . . 125.7 ?
    N114 C112 C113 . . 112.6(5) ?
    N114 C112 H11A . . 109.1 ?
    C113 C112 H11A . . 109.1 ?
    N114 C112 H11B . . 109.1 ?
    C113 C112 H11B . . 109.1 ?
    H11A C112 H11B . . 107.8 ?
    C112 C113 C114 . . 113.0(5) ?
    C112 C113 H11C . . 109.0 ?
    C114 C113 H11C . . 109.0 ?
    C112 C113 H11D . . 109.0 ?
    C114 C113 H11D . . 109.0 ?
    H11C C113 H11D . . 107.8 ?
    C113 C114 H11E . . 109.5 ?
    C113 C114 H11F . . 109.5 ?
    H11E C114 H11F . . 109.5 ?
    C113 C114 H11G . . 109.5 ?
    H11E C114 H11G . . 109.5 ?
    H11F C114 H11G . . 109.5 ?
    C121 N121 N122 . . 104.5(4) ?
    C121 N121 Fe1 . . 130.7(4) ?
    N122 N121 Fe1 . . 124.7(3) ?
    N123 N122 N121 . . 111.4(4) ?
    N122 N123 N124 . . 105.3(4) ?
    C121 N124 N123 . . 109.4(4) ?
    C121 N124 C122 . . 128.9(4) ?
    N123 N124 C122 . . 121.7(5) ?
    N124 C121 N121 . . 109.4(4) ?
    N124 C121 H121 . . 125.3 ?
    N121 C121 H121 . . 125.3 ?
    N124 C122 C123 . . 112.7(5) ?
    N124 C122 H12C . . 109.1 ?
    C123 C122 H12C . . 109.1 ?
    N124 C122 H12D . . 109.1 ?
    C123 C122 H12D . . 109.1 ?
    H12C C122 H12D . . 107.8 ?
    C124 C123 C122 . . 112.8(5) ?
    C124 C123 H12A . . 109.0 ?
    C122 C123 H12A . . 109.0 ?
    C124 C123 H12B . . 109.0 ?
    C122 C123 H12B . . 109.0 ?
    H12A C123 H12B . . 107.8 ?
    C123 C124 H12E . . 109.5 ?
    C123 C124 H12F . . 109.5 ?
    H12E C124 H12F . . 109.5 ?
    C123 C124 H12G . . 109.5 ?
    H12E C124 H12G . . 109.5 ?
    H12F C124 H12G . . 109.5 ?
    C131 N131 N132 . . 104.5(4) ?
    C131 N131 Fe1 . . 130.9(4) ?
    N132 N131 Fe1 . . 124.6(3) ?
    N133 N132 N131 . . 111.7(4) ?
    N132 N133 N134 . . 105.1(4) ?
    C131 N134 N133 . . 110.3(4) ?
    C131 N134 C132 . . 128.5(4) ?
    N133 N134 C132 . . 120.9(4) ?
    N134 C131 N131 . . 108.3(4) ?
    N134 C131 H131 . . 125.8 ?
    N131 C131 H131 . . 125.8 ?
    C133 C132 N134 . . 110.8(4) ?
    C133 C132 H13A . . 109.5 ?
    N134 C132 H13A . . 109.5 ?
    C133 C132 H13B . . 109.5 ?
    N134 C132 H13B . . 109.5 ?
    H13A C132 H13B . . 108.1 ?
    C132 C133 C134 . . 113.2(5) ?
    C132 C133 H13C . . 108.9 ?
    C134 C133 H13C . . 108.9 ?
    C132 C133 H13D . . 108.9 ?
    C134 C133 H13D . . 108.9 ?
    H13C C133 H13D . . 107.8 ?
    C133 C134 H13E . . 109.5 ?
    C133 C134 H13F . . 109.5 ?
    H13E C134 H13F . . 109.5 ?
    C133 C134 H13G . . 109.5 ?
    H13E C134 H13G . . 109.5 ?
    H13F C134 H13G . . 109.5 ?
    C141 N141 N142 . . 107.5(4) ?
    C141 N141 Fe1 . . 128.6(4) ?
    N142 N141 Fe1 . . 123.9(3) ?
    N143 N142 N141 . . 109.0(4) ?
    N142 N143 N144 . . 106.5(4) ?
    C141 N144 N143 . . 109.2(4) ?
    C141 N144 C142 . . 128.4(5) ?
    N143 N144 C142 . . 122.4(4) ?
    N141 C141 N144 . . 107.8(5) ?
    N141 C141 H141 . . 126.1 ?
    N144 C141 H141 . . 126.1 ?
    N144 C142 C143 . . 111.4(5) ?
    N144 C142 H14C . . 109.4 ?
    C143 C142 H14C . . 109.4 ?
    N144 C142 H14D . . 109.4 ?
    C143 C142 H14D . . 109.4 ?
    H14C C142 H14D . . 108.0 ?
    C142 C143 C144 . . 111.1(5) ?
    C142 C143 H14E . . 109.4 ?
    C144 C143 H14E . . 109.4 ?
    C142 C143 H14F . . 109.4 ?
    C144 C143 H14F . . 109.4 ?
    H14E C143 H14F . . 108.0 ?
    C143 C144 H14G . . 109.5 ?
    C143 C144 H14H . . 109.5 ?
    H14G C144 H14H . . 109.5 ?
    C143 C144 H14I . . 109.5 ?
    H14G C144 H14I . . 109.5 ?
    H14H C144 H14I . . 109.5 ?
    C151 N151 N152 . . 103.5(4) ?
    C151 N151 Fe1 . . 130.7(4) ?
    N152 N151 Fe1 . . 125.7(3) ?
    N153 N152 N151 . . 111.0(4) ?
    N152 N153 N154 . . 107.1(4) ?
    C151 N154 N153 . . 108.3(4) ?
    C151 N154 C152 . . 129.6(4) ?
    N153 N154 C152 . . 122.0(4) ?
    N154 C151 N151 . . 110.0(4) ?
    N154 C151 H151 . . 125.0 ?
    N151 C151 H151 . . 125.0 ?
    N154 C152 C153 . . 112.0(5) ?
    N154 C152 H15A . . 109.2 ?
    C153 C152 H15A . . 109.2 ?
    N154 C152 H15B . . 109.2 ?
    C153 C152 H15B . . 109.2 ?
    H15A C152 H15B . . 107.9 ?
    C152 C153 C154 . . 113.2(5) ?
    C152 C153 H15C . . 108.9 ?
    C154 C153 H15C . . 108.9 ?
    C152 C153 H15D . . 108.9 ?
    C154 C153 H15D . . 108.9 ?
    H15C C153 H15D . . 107.7 ?
    C153 C154 H15E . . 109.5 ?
    C153 C154 H15F . . 109.5 ?
    H15E C154 H15F . . 109.5 ?
    C153 C154 H15G . . 109.5 ?
    H15E C154 H15G . . 109.5 ?
    H15F C154 H15G . . 109.5 ?
    C161 N161 N162 . . 105.6(4) ?
    C161 N161 Fe1 . . 131.0(4) ?
    N162 N161 Fe1 . . 123.4(3) ?
    N163 N162 N161 . . 110.8(4) ?
    N162 N163 N164 . . 105.8(4) ?
    C161 N164 N163 . . 109.9(4) ?
    C161 N164 C162 . . 128.1(4) ?
    N163 N164 C162 . . 121.4(4) ?
    N164 C161 N161 . . 107.9(4) ?
    N164 C161 H161 . . 126.0 ?
    N161 C161 H161 . . 126.0 ?
    C163 C162 N164 . . 112.8(4) ?
    C163 C162 H16A . . 109.0 ?
    N164 C162 H16A . . 109.0 ?
    C163 C162 H16B . . 109.0 ?
    N164 C162 H16B . . 109.0 ?
    H16A C162 H16B . . 107.8 ?
    C162 C163 C164 . . 115.2(5) ?
    C162 C163 H16C . . 108.5 ?
    C164 C163 H16C . . 108.5 ?
    C162 C163 H16D . . 108.5 ?
    C164 C163 H16D . . 108.5 ?
    H16C C163 H16D . . 107.5 ?
    C163 C164 H16E . . 109.5 ?
    C163 C164 H16F . . 109.5 ?
    H16E C164 H16F . . 109.5 ?
    C163 C164 H16G . . 109.5 ?
    H16E C164 H16G . . 109.5 ?
    H16F C164 H16G . . 109.5 ?
    N221 Fe2 N261 . . 90.45(13) ?
    N221 Fe2 N231 . . 89.48(13) ?
    N261 Fe2 N231 . . 178.91(13) ?
    N221 Fe2 N251 . . 179.21(14) ?
    N261 Fe2 N251 . . 89.27(13) ?
    N231 Fe2 N251 . . 90.79(13) ?
    N221 Fe2 N211 . . 90.11(14) ?
    N261 Fe2 N211 . . 89.69(13) ?
    N231 Fe2 N211 . . 89.23(13) ?
    N251 Fe2 N211 . . 89.15(13) ?
    N221 Fe2 N241 . . 89.74(14) ?
    N261 Fe2 N241 . . 89.79(13) ?
    N231 Fe2 N241 . . 91.29(13) ?
    N251 Fe2 N241 . . 91.00(14) ?
    N211 Fe2 N241 . . 179.46(14) ?
    C211 N211 N212 . . 105.2(5) ?
    C211 N211 Fe2 . . 131.1(4) ?
    N212 N211 Fe2 . . 123.4(3) ?
    N213 N212 N211 . . 109.9(5) ?
    N212 N213 N214 . . 107.7(5) ?
    C211 N214 N213 . . 107.8(5) ?
    C211 N214 C212 . . 129.3(5) ?
    N213 N214 C212 . . 122.9(5) ?
    N211 C211 N214 . . 109.3(5) ?
    N211 C211 H211 . . 125.3 ?
    N214 C211 H211 . . 125.3 ?
    N214 C212 C213 . . 112.1(5) ?
    N214 C212 H21C . . 109.2 ?
    C213 C212 H21C . . 109.2 ?
    N214 C212 H21D . . 109.2 ?
    C213 C212 H21D . . 109.2 ?
    H21C C212 H21D . . 107.9 ?
    C212 C213 C214 . . 112.5(5) ?
    C212 C213 H21A . . 109.1 ?
    C214 C213 H21A . . 109.1 ?
    C212 C213 H21B . . 109.1 ?
    C214 C213 H21B . . 109.1 ?
    H21A C213 H21B . . 107.8 ?
    C213 C214 H21E . . 109.5 ?
    C213 C214 H21F . . 109.5 ?
    H21E C214 H21F . . 109.5 ?
    C213 C214 H21G . . 109.5 ?
    H21E C214 H21G . . 109.5 ?
    H21F C214 H21G . . 109.5 ?
    C221 N221 N222 . . 105.6(5) ?
    C221 N221 Fe2 . . 130.8(4) ?
    N222 N221 Fe2 . . 123.5(3) ?
    N223 N222 N221 . . 108.8(4) ?
    N222 N223 N224 . . 107.2(5) ?
    C221 N224 N223 . . 109.2(5) ?
    C221 N224 C222 . . 130.0(5) ?
    N223 N224 C222 . . 120.8(5) ?
    N224 C221 N221 . . 109.1(5) ?
    N224 C221 H221 . . 125.4 ?
    N221 C221 H221 . . 125.4 ?
    N224 C222 C223 . . 112.9(5) ?
    N224 C222 H22A . . 109.0 ?
    C223 C222 H22A . . 109.0 ?
    N224 C222 H22B . . 109.0 ?
    C223 C222 H22B . . 109.0 ?
    H22A C222 H22B . . 107.8 ?
    C222 C223 C224 . . 114.9(6) ?
    C222 C223 H22C . . 108.5 ?
    C224 C223 H22C . . 108.5 ?
    C222 C223 H22D . . 108.5 ?
    C224 C223 H22D . . 108.5 ?
    H22C C223 H22D . . 107.5 ?
    C223 C224 H22E . . 109.5 ?
    C223 C224 H22F . . 109.5 ?
    H22E C224 H22F . . 109.5 ?
    C223 C224 H22G . . 109.5 ?
    H22E C224 H22G . . 109.5 ?
    H22F C224 H22G . . 109.5 ?
    C231 N231 N232 . . 105.8(4) ?
    C231 N231 Fe2 . . 130.6(4) ?
    N232 N231 Fe2 . . 123.6(3) ?
    N233 N232 N231 . . 108.9(4) ?
    N232 N233 N234 . . 107.3(4) ?
    C231 N234 N233 . . 109.7(4) ?
    C231 N234 C232 . . 129.6(5) ?
    N233 N234 C232 . . 120.6(4) ?
    N234 C231 N231 . . 108.2(5) ?
    N234 C231 H231 . . 125.9 ?
    N231 C231 H231 . . 125.9 ?
    C233 C232 N234 . . 112.8(5) ?
    C233 C232 H23A . . 109.0 ?
    N234 C232 H23A . . 109.0 ?
    C233 C232 H23B . . 109.0 ?
    N234 C232 H23B . . 109.0 ?
    H23A C232 H23B . . 107.8 ?
    C232 C233 C234 . . 113.4(5) ?
    C232 C233 H23C . . 108.9 ?
    C234 C233 H23C . . 108.9 ?
    C232 C233 H23D . . 108.9 ?
    C234 C233 H23D . . 108.9 ?
    H23C C233 H23D . . 107.7 ?
    C233 C234 H23E . . 109.5 ?
    C233 C234 H23F . . 109.5 ?
    H23E C234 H23F . . 109.5 ?
    C233 C234 H23G . . 109.5 ?
    H23E C234 H23G . . 109.5 ?
    H23F C234 H23G . . 109.5 ?
    C241 N241 N242 . . 105.8(5) ?
    C241 N241 Fe2 . . 130.2(4) ?
    N242 N241 Fe2 . . 123.9(4) ?
    N243 N242 N241 . . 108.1(5) ?
    N242 N243 N244 . . 109.7(5) ?
    C241 N244 N243 . . 107.1(5) ?
    C241 N244 C242 . . 128.6(5) ?
    N243 N244 C242 . . 124.2(5) ?
    N244 C241 N241 . . 109.2(5) ?
    N244 C241 H241 . . 125.4 ?
    N241 C241 H241 . . 125.4 ?
    N244 C242 C243 . . 113.2(5) ?
    N244 C242 H24A . . 108.9 ?
    C243 C242 H24A . . 108.9 ?
    N244 C242 H24B . . 108.9 ?
    C243 C242 H24B . . 108.9 ?
    H24A C242 H24B . . 107.7 ?
    C242 C243 C244 . . 110.2(6) ?
    C242 C243 H24C . . 109.6 ?
    C244 C243 H24C . . 109.6 ?
    C242 C243 H24D . . 109.6 ?
    C244 C243 H24D . . 109.6 ?
    H24C C243 H24D . . 108.1 ?
    C243 C244 H24E . . 109.5 ?
    C243 C244 H24F . . 109.5 ?
    H24E C244 H24F . . 109.5 ?
    C243 C244 H24G . . 109.5 ?
    H24E C244 H24G . . 109.5 ?
    H24F C244 H24G . . 109.5 ?
    C251 N251 N252 . . 106.8(5) ?
    C251 N251 Fe2 . . 129.8(4) ?
    N252 N251 Fe2 . . 123.3(3) ?
    N254 N252 N251 . . 108.5(4) ?
    C251 N253 N254 . . 110.5(5) ?
    C251 N253 C252 . . 128.7(5) ?
    N254 N253 C252 . . 120.8(5) ?
    N252 N254 N253 . . 106.9(5) ?
    N253 C251 N251 . . 107.3(5) ?
    N253 C251 H251 . . 126.4 ?
    N251 C251 H251 . . 126.4 ?
    N253 C252 C253 . . 113.0(5) ?
    N253 C252 H25C . . 109.0 ?
    C253 C252 H25C . . 109.0 ?
    N253 C252 H25D . . 109.0 ?
    C253 C252 H25D . . 109.0 ?
    H25C C252 H25D . . 107.8 ?
    C252 C253 C254 . . 112.9(6) ?
    C252 C253 H25A . . 109.0 ?
    C254 C253 H25A . . 109.0 ?
    C252 C253 H25B . . 109.0 ?
    C254 C253 H25B . . 109.0 ?
    H25A C253 H25B . . 107.8 ?
    C253 C254 H25E . . 109.5 ?
    C253 C254 H25F . . 109.5 ?
    H25E C254 H25F . . 109.5 ?
    C253 C254 H25G . . 109.5 ?
    H25E C254 H25G . . 109.5 ?
    H25F C254 H25G . . 109.5 ?
    C261 N261 N262 . . 105.1(4) ?
    C261 N261 Fe2 . . 131.1(4) ?
    N262 N261 Fe2 . . 123.6(3) ?
    N263 N262 N261 . . 110.7(4) ?
    N262 N263 N264 . . 106.7(5) ?
    C261 N264 N263 . . 109.7(4) ?
    C261 N264 C262 . . 128.1(5) ?
    N263 N264 C262 . . 121.4(4) ?
    N264 C261 N261 . . 107.7(5) ?
    N264 C261 H261 . . 126.1 ?
    N261 C261 H261 . . 126.1 ?
    C263 C262 N264 . . 113.0(5) ?
    C263 C262 H26A . . 109.0 ?
    N264 C262 H26A . . 109.0 ?
    C263 C262 H26B . . 109.0 ?
    N264 C262 H26B . . 109.0 ?
    H26A C262 H26B . . 107.8 ?
    C262 C263 C264 . . 114.7(6) ?
    C262 C263 H26C . . 108.6 ?
    C264 C263 H26C . . 108.6 ?
    C262 C263 H26D . . 108.6 ?
    C264 C263 H26D . . 108.6 ?
    H26C C263 H26D . . 107.6 ?
    C263 C264 H26E . . 109.5 ?
    C263 C264 H26F . . 109.5 ?
    H26E C264 H26F . . 109.5 ?
    C263 C264 H26G . . 109.5 ?
    H26E C264 H26G . . 109.5 ?
    H26F C264 H26G . . 109.5 ?
    F103 B100 F101 . . 111.2(5) ?
    F103 B100 F104 . . 110.5(5) ?
    F101 B100 F104 . . 109.3(4) ?
    F103 B100 F102 . . 113.3(5) ?
    F101 B100 F102 . . 106.2(5) ?
    F104 B100 F102 . . 106.0(5) ?
    F203 B200 F204 . . 107.7(7) ?
    F203 B200 F202 . . 115.0(6) ?
    F204 B200 F202 . . 104.6(5) ?
    F203 B200 F201 . . 112.2(6) ?
    F204 B200 F201 . . 107.2(6) ?
    F202 B200 F201 . . 109.5(5) ?
    F302 B300 F303 . . 116.8(5) ?
    F302 B300 F304 . . 112.9(5) ?
    F303 B300 F304 . . 104.8(4) ?
    F302 B300 F301 . . 114.1(5) ?
    F303 B300 F301 . . 103.7(5) ?
    F304 B300 F301 . . 103.1(5) ?
    F401 B400 F404 . . 117.2(6) ?
    F401 B400 F402 . . 114.8(6) ?
    F404 B400 F402 . . 114.7(5) ?
    F401 B400 F403 . . 105.7(5) ?
    F404 B400 F403 . . 100.8(5) ?
    F402 B400 F403 . . 100.5(5) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N151 Fe1 N111 N112 . . . . -161.5(4) ?
    N121 Fe1 N111 N112 . . . . 18.5(4) ?
    N131 Fe1 N111 N112 . . . . -70.9(4) ?
    N161 Fe1 N111 N112 . . . . 109.7(4) ?
    N141 Fe1 N111 N112 . . . . -17(12) ?
    N151 Fe1 N111 C111 . . . . 20.2(4) ?
    N121 Fe1 N111 C111 . . . . -159.8(4) ?
    N131 Fe1 N111 C111 . . . . 110.7(4) ?
    N161 Fe1 N111 C111 . . . . -68.7(4) ?
    N141 Fe1 N111 C111 . . . .  16E1(6)
                                       ?
    C111 N111 N112 N113 . . . . 2.1(6) ?
    Fe1 N111 N112 N113 . . . . -176.6(3) ?
    N111 N112 N113 N114 . . . . -2.6(6) ?
    N112 N113 N114 C111 . . . . 2.3(6) ?
    N112 N113 N114 C112 . . . . -180.0(5) ?
    N113 N114 C111 N111 . . . . -1.0(6) ?
    C112 N114 C111 N111 . . . . -178.5(5) ?
    N112 N111 C111 N114 . . . . -0.6(6) ?
    Fe1 N111 C111 N114 . . . . 178.0(4) ?
    C111 N114 C112 C113 . . . . 115.8(6) ?
    N113 N114 C112 C113 . . . . -61.4(6) ?
    N114 C112 C113 C114 . . . . -58.3(7) ?
    N151 Fe1 N121 C121 . . . . -75(7) ?
    N131 Fe1 N121 C121 . . . . 15.8(5) ?
    N161 Fe1 N121 C121 . . . . -163.7(5) ?
    N111 Fe1 N121 C121 . . . . -74.0(5) ?
    N141 Fe1 N121 C121 . . . . 105.6(5) ?
    N151 Fe1 N121 N122 . . . . 102(7) ?
    N131 Fe1 N121 N122 . . . . -167.9(4) ?
    N161 Fe1 N121 N122 . . . . 12.6(4) ?
    N111 Fe1 N121 N122 . . . . 102.3(4) ?
    N141 Fe1 N121 N122 . . . . -78.1(4) ?
    C121 N121 N122 N123 . . . . 0.4(6) ?
    Fe1 N121 N122 N123 . . . . -176.7(4) ?
    N121 N122 N123 N124 . . . . -1.8(6) ?
    N122 N123 N124 C121 . . . . 2.7(6) ?
    N122 N123 N124 C122 . . . . -179.0(5) ?
    N123 N124 C121 N121 . . . . -2.5(6) ?
    C122 N124 C121 N121 . . . . 179.4(5) ?
    N122 N121 C121 N124 . . . . 1.3(6) ?
    Fe1 N121 C121 N124 . . . . 178.2(4) ?
    C121 N124 C122 C123 . . . . 100.8(6) ?
    N123 N124 C122 C123 . . . . -77.2(6) ?
    N124 C122 C123 C124 . . . . -56.6(6) ?
    N151 Fe1 N131 C131 . . . . 69.0(5) ?
    N121 Fe1 N131 C131 . . . . -109.9(5) ?
    N161 Fe1 N131 C131 . . . . 33(10) ?
    N111 Fe1 N131 C131 . . . . -20.5(5) ?
    N141 Fe1 N131 C131 . . . . 160.0(5) ?
    N151 Fe1 N131 N132 . . . . -113.4(4) ?
    N121 Fe1 N131 N132 . . . . 67.6(4) ?
    N161 Fe1 N131 N132 . . . . -149(10) ?
    N111 Fe1 N131 N132 . . . . 157.0(4) ?
    N141 Fe1 N131 N132 . . . . -22.5(4) ?
    C131 N131 N132 N133 . . . . -1.4(6) ?
    Fe1 N131 N132 N133 . . . . -179.5(4) ?
    N131 N132 N133 N134 . . . . -0.3(6) ?
    N132 N133 N134 C131 . . . . 2.1(6) ?
    N132 N133 N134 C132 . . . . 176.0(5) ?
    N133 N134 C131 N131 . . . . -3.0(6) ?
    C132 N134 C131 N131 . . . . -176.4(5) ?
    N132 N131 C131 N134 . . . . 2.7(6) ?
    Fe1 N131 C131 N134 . . . . -179.5(4) ?
    C131 N134 C132 C133 . . . . -119.1(6) ?
    N133 N134 C132 C133 . . . . 68.1(6) ?
    N134 C132 C133 C134 . . . . 56.9(6) ?
    N151 Fe1 N141 C141 . . . . 164.4(4) ?
    N121 Fe1 N141 C141 . . . . -15.6(4) ?
    N131 Fe1 N141 C141 . . . . 73.9(4) ?
    N161 Fe1 N141 C141 . . . . -106.7(4) ?
    N111 Fe1 N141 C141 . . . . 20(13) ?
    N151 Fe1 N141 N142 . . . . -17.2(4) ?
    N121 Fe1 N141 N142 . . . . 162.8(4) ?
    N131 Fe1 N141 N142 . . . . -107.8(4) ?
    N161 Fe1 N141 N142 . . . . 71.6(4) ?
    N111 Fe1 N141 N142 . . . .  -16E1(6)
                                        ?
    C141 N141 N142 N143 . . . . -1.1(6) ?
    Fe1 N141 N142 N143 . . . . -179.7(3) ?
    N141 N142 N143 N144 . . . . 2.0(6) ?
    N142 N143 N144 C141 . . . . -2.3(6) ?
    N142 N143 N144 C142 . . . . 179.1(5) ?
    N142 N141 C141 N144 . . . . -0.4(6) ?
    Fe1 N141 C141 N144 . . . . 178.2(3) ?
    N143 N144 C141 N141 . . . . 1.6(6) ?
    C142 N144 C141 N141 . . . . -179.8(5) ?
    C141 N144 C142 C143 . . . . -88.5(7) ?
    N143 N144 C142 C143 . . . . 89.9(6) ?
    N144 C142 C143 C144 . . . . 174.1(5) ?
    N121 Fe1 N151 C151 . . . . -106(7) ?
    N131 Fe1 N151 C151 . . . . 163.7(5) ?
    N161 Fe1 N151 C151 . . . . -16.7(5) ?
    N111 Fe1 N151 C151 . . . . -106.5(5) ?
    N141 Fe1 N151 C151 . . . . 73.9(5) ?
    N121 Fe1 N151 N152 . . . . 72(7) ?
    N131 Fe1 N151 N152 . . . . -18.1(4) ?
    N161 Fe1 N151 N152 . . . . 161.4(4) ?
    N111 Fe1 N151 N152 . . . . 71.7(4) ?
    N141 Fe1 N151 N152 . . . . -107.9(4) ?
    C151 N151 N152 N153 . . . . 0.6(6) ?
    Fe1 N151 N152 N153 . . . . -178.0(4) ?
    N151 N152 N153 N154 . . . . 0.4(6) ?
    N152 N153 N154 C151 . . . . -1.2(6) ?
    N152 N153 N154 C152 . . . . 176.6(5) ?
    N153 N154 C151 N151 . . . . 1.6(6) ?
    C152 N154 C151 N151 . . . . -175.9(5) ?
    N152 N151 C151 N154 . . . . -1.3(6) ?
    Fe1 N151 C151 N154 . . . . 177.1(4) ?
    C151 N154 C152 C153 . . . . -107.8(6) ?
    N153 N154 C152 C153 . . . . 74.9(6) ?
    N154 C152 C153 C154 . . . . 57.0(6) ?
    N151 Fe1 N161 C161 . . . . 110.8(5) ?
    N121 Fe1 N161 C161 . . . . -70.3(5) ?
    N131 Fe1 N161 C161 . . . . 147(10) ?
    N111 Fe1 N161 C161 . . . . -159.6(5) ?
    N141 Fe1 N161 C161 . . . . 19.8(5) ?
    N151 Fe1 N161 N162 . . . . -66.8(4) ?
    N121 Fe1 N161 N162 . . . . 112.2(4) ?
    N131 Fe1 N161 N162 . . . . -31(10) ?
    N111 Fe1 N161 N162 . . . . 22.8(4) ?
    N141 Fe1 N161 N162 . . . . -157.7(4) ?
    C161 N161 N162 N163 . . . . -0.1(6) ?
    Fe1 N161 N162 N163 . . . . 178.0(4) ?
    N161 N162 N163 N164 . . . . 1.2(6) ?
    N162 N163 N164 C161 . . . . -1.8(6) ?
    N162 N163 N164 C162 . . . . -173.1(5) ?
    N163 N164 C161 N161 . . . . 1.8(6) ?
    C162 N164 C161 N161 . . . . 172.3(5) ?
    N162 N161 C161 N164 . . . . -1.0(6) ?
    Fe1 N161 C161 N164 . . . . -178.9(4) ?
    C161 N164 C162 C163 . . . . 131.7(6) ?
    N163 N164 C162 C163 . . . . -58.8(7) ?
    N164 C162 C163 C164 . . . . 73.4(6) ?
    N221 Fe2 N211 C211 . . . . -154.6(5) ?
    N261 Fe2 N211 C211 . . . . -64.2(5) ?
    N231 Fe2 N211 C211 . . . . 115.9(5) ?
    N251 Fe2 N211 C211 . . . . 25.1(5) ?
    N241 Fe2 N211 C211 . . . . -81(17) ?
    N221 Fe2 N211 N212 . . . . 17.9(4) ?
    N261 Fe2 N211 N212 . . . . 108.4(4) ?
    N231 Fe2 N211 N212 . . . . -71.5(4) ?
    N251 Fe2 N211 N212 . . . . -162.3(4) ?
    N241 Fe2 N211 N212 . . . . 91(17) ?
    C211 N211 N212 N213 . . . . -2.4(6) ?
    Fe2 N211 N212 N213 . . . . -176.6(4) ?
    N211 N212 N213 N214 . . . . 0.2(6) ?
    N212 N213 N214 C211 . . . . 2.2(6) ?
    N212 N213 N214 C212 . . . . -179.2(5) ?
    N212 N211 C211 N214 . . . . 3.7(6) ?
    Fe2 N211 C211 N214 . . . . 177.3(4) ?
    N213 N214 C211 N211 . . . . -3.8(6) ?
    C212 N214 C211 N211 . . . . 177.7(5) ?
    C211 N214 C212 C213 . . . . 115.5(7) ?
    N213 N214 C212 C213 . . . . -62.9(7) ?
    N214 C212 C213 C214 . . . . -58.9(7) ?
    N261 Fe2 N221 C221 . . . . -164.8(5) ?
    N231 Fe2 N221 C221 . . . . 14.1(5) ?
    N251 Fe2 N221 C221 . . . . -96(10) ?
    N211 Fe2 N221 C221 . . . . -75.1(5) ?
    N241 Fe2 N221 C221 . . . . 105.4(5) ?
    N261 Fe2 N221 N222 . . . . 12.1(4) ?
    N231 Fe2 N221 N222 . . . . -169.0(4) ?
    N251 Fe2 N221 N222 . . . . 81(10) ?
    N211 Fe2 N221 N222 . . . . 101.8(4) ?
    N241 Fe2 N221 N222 . . . . -77.7(4) ?
    C221 N221 N222 N223 . . . . -0.8(6) ?
    Fe2 N221 N222 N223 . . . . -178.4(4) ?
    N221 N222 N223 N224 . . . . 1.4(6) ?
    N222 N223 N224 C221 . . . . -1.5(7) ?
    N222 N223 N224 C222 . . . . 178.7(5) ?
    N223 N224 C221 N221 . . . . 1.0(6) ?
    C222 N224 C221 N221 . . . . -179.3(5) ?
    N222 N221 C221 N224 . . . . -0.1(6) ?
    Fe2 N221 C221 N224 . . . . 177.2(4) ?
    C221 N224 C222 C223 . . . . 101.4(7) ?
    N223 N224 C222 C223 . . . . -78.8(7) ?
    N224 C222 C223 C224 . . . . -56.8(7) ?
    N221 Fe2 N231 C231 . . . . -110.6(5) ?
    N261 Fe2 N231 C231 . . . . -24(8) ?
    N251 Fe2 N231 C231 . . . . 68.7(5) ?
    N211 Fe2 N231 C231 . . . . -20.5(5) ?
    N241 Fe2 N231 C231 . . . . 159.7(5) ?
    N221 Fe2 N231 N232 . . . . 67.0(4) ?
    N261 Fe2 N231 N232 . . . . 153(7) ?
    N251 Fe2 N231 N232 . . . . -113.8(4) ?
    N211 Fe2 N231 N232 . . . . 157.1(4) ?
    N241 Fe2 N231 N232 . . . . -22.7(4) ?
    C231 N231 N232 N233 . . . . -0.2(6) ?
    Fe2 N231 N232 N233 . . . . -178.3(4) ?
    N231 N232 N233 N234 . . . . 0.2(6) ?
    N232 N233 N234 C231 . . . . -0.1(7) ?
    N232 N233 N234 C232 . . . . 179.4(5) ?
    N233 N234 C231 N231 . . . . 0.0(7) ?
    C232 N234 C231 N231 . . . . -179.5(5) ?
    N232 N231 C231 N234 . . . . 0.2(6) ?
    Fe2 N231 C231 N234 . . . . 178.1(4) ?
    C231 N234 C232 C233 . . . . -114.4(7) ?
    N233 N234 C232 C233 . . . . 66.2(7) ?
    N234 C232 C233 C234 . . . . 58.1(7) ?
    N221 Fe2 N241 C241 . . . . -17.4(5) ?
    N261 Fe2 N241 C241 . . . . -107.9(5) ?
    N231 Fe2 N241 C241 . . . . 72.1(5) ?
    N251 Fe2 N241 C241 . . . . 162.9(5) ?
    N211 Fe2 N241 C241 . . . . -91(17) ?
    N221 Fe2 N241 N242 . . . . 165.8(4) ?
    N261 Fe2 N241 N242 . . . . 75.3(4) ?
    N231 Fe2 N241 N242 . . . . -104.7(4) ?
    N251 Fe2 N241 N242 . . . . -13.9(4) ?
    N211 Fe2 N241 N242 . . . . 92(17) ?
    C241 N241 N242 N243 . . . . 0.7(6) ?
    Fe2 N241 N242 N243 . . . . 178.1(4) ?
    N241 N242 N243 N244 . . . . 1.2(7) ?
    N242 N243 N244 C241 . . . . -2.7(7) ?
    N242 N243 N244 C242 . . . . -178.8(5) ?
    N243 N244 C241 N241 . . . . 3.1(6) ?
    C242 N244 C241 N241 . . . . 178.9(5) ?
    N242 N241 C241 N244 . . . . -2.3(6) ?
    Fe2 N241 C241 N244 . . . . -179.6(4) ?
    C241 N244 C242 C243 . . . . -86.5(8) ?
    N243 N244 C242 C243 . . . . 88.7(7) ?
    N244 C242 C243 C244 . . . . 173.2(5) ?
    N221 Fe2 N251 C251 . . . . -85(10) ?
    N261 Fe2 N251 C251 . . . . -16.6(5) ?
    N231 Fe2 N251 C251 . . . . 164.5(5) ?
    N211 Fe2 N251 C251 . . . . -106.3(5) ?
    N241 Fe2 N251 C251 . . . . 73.2(5) ?
    N221 Fe2 N251 N252 . . . . 91(10) ?
    N261 Fe2 N251 N252 . . . . 160.2(4) ?
    N231 Fe2 N251 N252 . . . . -18.7(4) ?
    N211 Fe2 N251 N252 . . . . 70.5(4) ?
    N241 Fe2 N251 N252 . . . . -110.0(4) ?
    C251 N251 N252 N254 . . . . -0.2(6) ?
    Fe2 N251 N252 N254 . . . . -177.6(4) ?
    N251 N252 N254 N253 . . . . 1.0(6) ?
    C251 N253 N254 N252 . . . . -1.6(6) ?
    C252 N253 N254 N252 . . . . 177.0(5) ?
    N254 N253 C251 N251 . . . . 1.5(7) ?
    C252 N253 C251 N251 . . . . -177.0(6) ?
    N252 N251 C251 N253 . . . . -0.8(6) ?
    Fe2 N251 C251 N253 . . . . 176.4(4) ?
    C251 N253 C252 C253 . . . . -106.6(7) ?
    N254 N253 C252 C253 . . . . 75.0(7) ?
    N253 C252 C253 C254 . . . . 55.5(7) ?
    N221 Fe2 N261 C261 . . . . -72.2(5) ?
    N231 Fe2 N261 C261 . . . . -158(7) ?
    N251 Fe2 N261 C261 . . . . 108.6(5) ?
    N211 Fe2 N261 C261 . . . . -162.3(5) ?
    N241 Fe2 N261 C261 . . . . 17.6(5) ?
    N221 Fe2 N261 N262 . . . . 114.4(4) ?
    N231 Fe2 N261 N262 . . . . 28(7) ?
    N251 Fe2 N261 N262 . . . . -64.9(4) ?
    N211 Fe2 N261 N262 . . . . 24.3(4) ?
    N241 Fe2 N261 N262 . . . . -155.9(4) ?
    C261 N261 N262 N263 . . . . 1.4(6) ?
    Fe2 N261 N262 N263 . . . . 176.3(4) ?
    N261 N262 N263 N264 . . . . 0.5(7) ?
    N262 N263 N264 C261 . . . . -2.3(7) ?
    N262 N263 N264 C262 . . . . -173.6(5) ?
    N263 N264 C261 N261 . . . . 3.2(7) ?
    C262 N264 C261 N261 . . . . 173.7(5) ?
    N262 N261 C261 N264 . . . . -2.7(6) ?
    Fe2 N261 C261 N264 . . . . -177.1(4) ?
    C261 N264 C262 C263 . . . . 132.2(6) ?
    N263 N264 C262 C263 . . . . -58.3(7) ?
    N264 C262 C263 C264 . . . . 73.6(6) ?
data_PTZ_LS-dis_C-1
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2011-09-05
_journal_date_accepted     2011-12-11
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2012
_journal_volume     68
_journal_issue      1
_journal_page_first     40
_journal_page_last     56
_journal_paper_category     FA
_journal_paper_doi     10.1107/S0108768111053298
_journal_coeditor_code     PC5004
_chemical_name_systematic
;
 ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H48 Fe N24, 2(B F4)'
_chemical_formula_sum     'C24 H48 B2 F8 Fe N24'
_chemical_formula_weight     902.33
_chemical_melting_point     ?
_symmetry_cell_setting     'triclinic'
_symmetry_space_group_name_H-M     'C -1'
_symmetry_space_group_name_Hall     '-C 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x+1/2, y+1/2, z'
    '-x, -y, -z'
    '-x-1/2, -y-1/2, -z'
_cell_length_a     16.1235(12)
_cell_length_b     16.0450(11)
_cell_length_c     16.3134(12)
_cell_angle_alpha     83.583(6)
_cell_angle_beta     96.870(6)
_cell_angle_gamma     95.663(6)
_cell_volume     4148.2(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     84.0(10)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'violet'
_exptl_crystal_size_max     0.61
_exptl_crystal_size_mid     0.53
_exptl_crystal_size_min     0.14
_exptl_crystal_density_diffrn     1.445
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1872
_exptl_absorpt_coefficient_mu     0.452
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min     0.7714
_exptl_absorpt_correction_T_max     0.9385
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     84.0(10)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
;
Oxford Diffraction Diffractometer with Sapphire3 detector
;
_diffrn_measurement_method     'ω - scan'
_diffrn_detector_area_resol_mean     16.0328
_diffrn_reflns_number     24788
_diffrn_reflns_av_R_equivalents     0.0238
_diffrn_reflns_av_sigmaI/netI     0.0365
_diffrn_reflns_theta_min     3.41
_diffrn_reflns_theta_max     25.06
_diffrn_reflns_theta_full     25.06
_diffrn_measured_fraction_theta_max     0.864
_diffrn_measured_fraction_theta_full     0.858
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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.
;
_reflns_number_total     12420
_reflns_number_gt     8851
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1040
_refine_ls_R_factor_gt     0.0742
_refine_ls_wR_factor_gt     0.1921
_refine_ls_wR_factor_ref     0.2236
_refine_ls_goodness_of_fit_ref     1.030
_refine_ls_restrained_S_all     1.030
_refine_ls_number_reflns     12420
_refine_ls_number_parameters     534
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w=1/[σ²(Fo²)+(0.1029P)²+11.1251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.587
_refine_diff_density_min     -0.787
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'B' 'B' 0.0013 0.0007
                         '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'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_structure_solution     'SuperFlip (Palatinus, 2007)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Fe Fe1 0.49726(3) 0.24473(3) 0.25004(3) 0.0192(2) Uani d . 1 1 . .
    N N604 0.2520(3) 0.2983(3) 0.1776(3) 0.0255(12) Uani d . 1 1 . .
    N N401 0.5066(3) 0.2680(3) 0.1292(3) 0.0228(11) Uani d . 1 1 . .
    N N503 0.4897(3) -0.0132(3) 0.2562(3) 0.0245(11) Uani d . 1 1 . .
    N N103 0.4916(3) 0.2491(3) 0.5004(3) 0.0293(12) Uani d . 1 1 . .
    N N601 0.3742(3) 0.2608(3) 0.2280(3) 0.0206(11) Uani d . 1 1 . .
    N N502 0.5235(3) 0.0610(3) 0.2724(3) 0.0259(12) Uani d . 1 1 . .
    N N603 0.2447(3) 0.2555(3) 0.2527(3) 0.0295(12) Uani d . 1 1 . .
    N N304 0.7428(3) 0.1974(3) 0.3291(3) 0.0252(12) Uani d . 1 1 . .
    N N402 0.4742(3) 0.2134(3) 0.0708(3) 0.0270(12) Uani d . 1 1 . .
    N N504 0.4149(3) -0.0003(3) 0.2105(3) 0.0198(11) Uani d . 1 1 . .
    N N501 0.4715(3) 0.1227(3) 0.2385(3) 0.0191(10) Uani d . 1 1 . .
    N N303 0.7510(3) 0.2339(3) 0.2517(3) 0.0304(12) Uani d . 1 1 . .
    N N104 0.4571(3) 0.1699(3) 0.4920(3) 0.0228(11) Uani d . 1 1 . .
    N N404 0.5281(3) 0.3244(3) 0.0064(3) 0.0219(11) Uani d . 1 1 . .
    N N101 0.4862(3) 0.2219(3) 0.3704(3) 0.0219(11) Uani d . 1 1 . .
    C C402 0.5499(4) 0.3830(4) -0.0654(4) 0.0267(14) Uani d . 1 1 . .
    H H40A 0.5639 0.4401 -0.0475 0.032 Uiso calc R 1 1 . .
    H H40B 0.5006 0.3852 -0.1077 0.032 Uiso calc R 1 1 . .
    N N204 0.5767(3) 0.4918(3) 0.2854(3) 0.0221(11) Uani d . 1 1 . .
    C C101 0.4527(4) 0.1549(3) 0.4136(3) 0.0189(12) Uani d . 1 1 . .
    H H101 0.4293 0.1042 0.3918 0.023 Uiso calc R 1 1 . .
    N N301 0.6210(3) 0.2286(3) 0.2730(3) 0.0213(11) Uani d . 1 1 . .
    N N201 0.5215(3) 0.3671(3) 0.2607(3) 0.0177(10) Uani d . 1 1 . .
    C C601 0.3309(4) 0.3019(4) 0.1635(4) 0.0222(14) Uani d . 1 1 . .
    H H601 0.3534 0.3292 0.1153 0.027 Uiso calc R 1 1 . .
    C C501 0.4036(4) 0.0802(4) 0.2009(4) 0.0203(13) Uani d . 1 1 . .
    H H501 0.3557 0.1046 0.1722 0.024 Uiso calc R 1 1 . .
    N N203 0.5015(3) 0.5018(3) 0.2386(3) 0.0289(12) Uani d . 1 1 . .
    C C302 0.8140(4) 0.1661(4) 0.3856(4) 0.0297(15) Uani d . 1 1 . .
    H H30A 0.8044 0.1713 0.4436 0.036 Uiso calc R 1 1 . .
    H H30B 0.8658 0.2015 0.3739 0.036 Uiso calc R 1 1 . .
    N N602 0.3183(3) 0.2326(3) 0.2826(3) 0.0246(11) Uani d . 1 1 . .
    N N403 0.4882(3) 0.2477(3) -0.0024(3) 0.0285(12) Uani d . 1 1 . .
    C C202 0.6369(4) 0.5668(4) 0.3045(4) 0.0275(14) Uani d . 1 1 . .
    H H20A 0.6878 0.5469 0.3381 0.033 Uiso calc R 1 1 . .
    H H20B 0.6540 0.5965 0.2519 0.033 Uiso calc R 1 1 . .
    N N302 0.6773(3) 0.2539(3) 0.2179(3) 0.0273(12) Uani d . 1 1 . .
    N N102 0.5104(3) 0.2804(3) 0.4272(3) 0.0293(12) Uani d . 1 1 . .
    C C401 0.5404(4) 0.3358(3) 0.0859(4) 0.0195(13) Uani d . 1 1 . .
    H H401 0.5687 0.3842 0.1087 0.023 Uiso calc R 1 1 . .
    C C602 0.1794(4) 0.3335(4) 0.1255(4) 0.0306(15) Uani d . 1 1 . .
    H H60A 0.1355 0.2873 0.1143 0.037 Uiso calc R 1 1 . .
    H H60B 0.1974 0.3589 0.0716 0.037 Uiso calc R 1 1 . .
    C C301 0.6636(4) 0.1931(4) 0.3414(4) 0.0228(14) Uani d . 1 1 . .
    H H301 0.6404 0.1689 0.3904 0.027 Uiso calc R 1 1 . .
    C C201 0.5895(4) 0.4112(4) 0.2968(4) 0.0207(13) Uani d . 1 1 . .
    H H201 0.6381 0.3880 0.3254 0.025 Uiso calc R 1 1 . .
    C C403 0.6228(3) 0.3577(3) -0.1036(3) 0.0291(12) Uani d . 1 1 . .
    H H40C 0.6360 0.4002 -0.1501 0.035 Uiso calc R 1 1 . .
    H H40D 0.6065 0.3032 -0.1268 0.035 Uiso calc R 1 1 . .
    C C502 0.3569(4) -0.0740(3) 0.1831(4) 0.0262(15) Uani d . 1 1 . .
    H H50A 0.3467 -0.1144 0.2321 0.031 Uiso calc R 1 1 . .
    H H50B 0.3024 -0.0539 0.1586 0.031 Uiso calc R 1 1 . .
    N N202 0.4690(3) 0.4268(3) 0.2257(3) 0.0288(13) Uani d . 1 1 . .
    C C404 0.7023(3) 0.3491(3) -0.0409(4) 0.0428(14) Uani d . 1 1 . .
    H H40E 0.7477 0.3329 -0.0691 0.064 Uiso calc R 1 1 . .
    H H40F 0.6901 0.3060 0.0045 0.064 Uiso calc R 1 1 . .
    H H40G 0.7193 0.4032 -0.0185 0.064 Uiso calc R 1 1 . .
    C C603 0.1427(3) 0.3998(3) 0.1667(3) 0.0308(11) Uani d . 1 1 . .
    H H60C 0.1211 0.3734 0.2187 0.037 Uiso calc R 1 1 . .
    H H60D 0.0947 0.4214 0.1294 0.037 Uiso calc R 1 1 . .
    C C203 0.6005(3) 0.6269(3) 0.3504(3) 0.0259(13) Uani d . 1 1 . .
    H H20C 0.6467 0.6651 0.3746 0.031 Uiso calc R 1 1 . .
    H H20D 0.5734 0.5947 0.3969 0.031 Uiso calc R 1 1 . .
    C C102 0.4278(4) 0.1146(4) 0.5632(4) 0.0281(15) Uani d . 1 1 . .
    H H10A 0.4705 0.1189 0.6118 0.034 Uiso calc R 1 1 . .
    H H10B 0.4219 0.0555 0.5496 0.034 Uiso calc R 1 1 . .
    C C103 0.3437(3) 0.1369(3) 0.5861(3) 0.0319(13) Uani d . 1 1 . .
    H H10C 0.3513 0.1940 0.6047 0.038 Uiso calc R 1 1 . .
    H H10D 0.3270 0.0970 0.6333 0.038 Uiso calc R 1 1 . .
    C C303 0.8262(3) 0.0740(3) 0.3769(3) 0.0361(12) Uani d . 1 1 . .
    H H30C 0.8427 0.0695 0.3211 0.043 Uiso calc R 1 1 . .
    H H30D 0.7726 0.0392 0.3824 0.043 Uiso calc R 1 1 . .
    C C503 0.3920(3) -0.1172(3) 0.1218(3) 0.0310(14) Uani d . 1 1 . .
    H H50C 0.3511 -0.1638 0.1043 0.037 Uiso calc R 1 1 . .
    H H50D 0.4435 -0.1422 0.1485 0.037 Uiso calc R 1 1 . .
    C C504 0.4132(3) -0.0595(3) 0.0451(3) 0.0433(13) Uani d . 1 1 . .
    H H50E 0.4356 -0.0920 0.0066 0.065 Uiso calc R 1 1 . .
    H H50F 0.4552 -0.0143 0.0615 0.065 Uiso calc R 1 1 . .
    H H50G 0.3624 -0.0351 0.0177 0.065 Uiso calc R 1 1 . .
    C C204 0.5356(3) 0.6807(3) 0.2977(3) 0.0346(11) Uani d . 1 1 . .
    H H20E 0.5154 0.7187 0.3324 0.052 Uiso calc R 1 1 . .
    H H20F 0.4883 0.6438 0.2751 0.052 Uiso calc R 1 1 . .
    H H20G 0.5619 0.7138 0.2520 0.052 Uiso calc R 1 1 . .
    C C604 0.2071(3) 0.4740(3) 0.1868(3) 0.0446(13) Uani d . 1 1 . .
    H H60E 0.1803 0.5151 0.2128 0.067 Uiso calc R 1 1 . .
    H H60F 0.2280 0.5010 0.1355 0.067 Uiso calc R 1 1 . .
    H H60G 0.2539 0.4533 0.2250 0.067 Uiso calc R 1 1 . .
    C C104 0.2727(3) 0.1343(3) 0.5145(3) 0.0386(13) Uani d . 1 1 . .
    H H10E 0.2211 0.1492 0.5333 0.058 Uiso calc R 1 1 . .
    H H10F 0.2636 0.0775 0.4966 0.058 Uiso calc R 1 1 . .
    H H10G 0.2880 0.1746 0.4679 0.058 Uiso calc R 1 1 . .
    C C304 0.8942(3) 0.0405(3) 0.4437(3) 0.0430(13) Uani d . 1 1 . .
    H H30E 0.9008 -0.0183 0.4369 0.064 Uiso calc R 1 1 . .
    H H30F 0.8775 0.0442 0.4989 0.064 Uiso calc R 1 1 . .
    H H30G 0.9475 0.0744 0.4376 0.064 Uiso calc R 1 1 . .
    B B100 0.8309(4) 0.4122(4) 0.4190(4) 0.0247(12) Uani d . 1 1 . .
    F F101 0.74644(19) 0.3831(2) 0.4231(2) 0.0503(10) Uani d . 1 1 . .
    F F102 0.8351(2) 0.4911(2) 0.3718(2) 0.0360(9) Uani d . 1 1 . .
    F F103 0.8714(2) 0.4199(2) 0.4989(2) 0.0389(10) Uani d . 1 1 . .
    F F104 0.8722(2) 0.35695(19) 0.3829(2) 0.0431(9) Uani d . 1 1 . .
    B B200 0.1774(4) 0.0735(4) 0.0681(4) 0.0244(11) Uani d . 1 1 . .
    F F201 0.1233(2) 0.0821(3) -0.0044(2) 0.0470(11) Uani d . 1 1 . .
    F F202 0.2562(2) 0.0677(3) 0.0504(2) 0.0790(14) Uani d . 1 1 . .
    F F203 0.1504(2) 0.0025(2) 0.1184(2) 0.0377(9) Uani d . 1 1 . .
    F F204 0.1740(4) 0.1413(2) 0.1098(3) 0.113(2) Uani d . 1 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 N101 . 1.983(5) ?
    Fe1 N401 . 1.986(6) ?
    Fe1 N201 . 1.987(5) ?
    Fe1 N501 . 1.987(5) ?
    Fe1 N601 . 2.010(5) ?
    Fe1 N301 . 2.022(5) ?
    N604 C601 . 1.314(8) ?
    N604 N603 . 1.347(7) ?
    N604 C602 . 1.482(8) ?
    N401 C401 . 1.335(7) ?
    N401 N402 . 1.387(7) ?
    N503 N502 . 1.302(6) ?
    N503 N504 . 1.361(7) ?
    N103 N102 . 1.301(7) ?
    N103 N104 . 1.351(6) ?
    N601 C601 . 1.337(8) ?
    N601 N602 . 1.354(7) ?
    N502 N501 . 1.385(7) ?
    N603 N602 . 1.300(8) ?
    N304 C301 . 1.311(8) ?
    N304 N303 . 1.346(7) ?
    N304 C302 . 1.476(8) ?
    N402 N403 . 1.293(7) ?
    N504 C501 . 1.311(8) ?
    N504 C502 . 1.507(6) ?
    N501 C501 . 1.351(7) ?
    N303 N302 . 1.303(8) ?
    N104 C101 . 1.319(8) ?
    N104 C102 . 1.476(7) ?
    N404 C401 . 1.320(8) ?
    N404 N403 . 1.346(6) ?
    N404 C402 . 1.471(7) ?
    N101 C101 . 1.324(7) ?
    N101 N102 . 1.387(7) ?
    C402 C403 . 1.504(8) ?
    C402 H40A . 0.9900 ?
    C402 H40B . 0.9900 ?
    N204 C201 . 1.319(8) ?
    N204 N203 . 1.368(7) ?
    N204 C202 . 1.505(6) ?
    C101 H101 . 0.9500 ?
    N301 C301 . 1.340(8) ?
    N301 N302 . 1.356(7) ?
    N201 C201 . 1.354(7) ?
    N201 N202 . 1.372(7) ?
    C601 H601 . 0.9500 ?
    C501 H501 . 0.9500 ?
    N203 N202 . 1.294(6) ?
    C302 C303 . 1.534(8) ?
    C302 H30A . 0.9900 ?
    C302 H30B . 0.9900 ?
    C202 C203 . 1.487(9) ?
    C202 H20A . 0.9900 ?
    C202 H20B . 0.9900 ?
    C401 H401 . 0.9500 ?
    C602 C603 . 1.522(8) ?
    C602 H60A . 0.9900 ?
    C602 H60B . 0.9900 ?
    C301 H301 . 0.9500 ?
    C201 H201 . 0.9500 ?
    C403 C404 . 1.548(6) ?
    C403 H40C . 0.9900 ?
    C403 H40D . 0.9900 ?
    C502 C503 . 1.474(10) ?
    C502 H50A . 0.9900 ?
    C502 H50B . 0.9900 ?
    C404 H40E . 0.9800 ?
    C404 H40F . 0.9800 ?
    C404 H40G . 0.9800 ?
    C603 C604 . 1.538(5) ?
    C603 H60C . 0.9900 ?
    C603 H60D . 0.9900 ?
    C203 C204 . 1.541(7) ?
    C203 H20C . 0.9900 ?
    C203 H20D . 0.9900 ?
    C102 C103 . 1.533(8) ?
    C102 H10A . 0.9900 ?
    C102 H10B . 0.9900 ?
    C103 C104 . 1.536(6) ?
    C103 H10C . 0.9900 ?
    C103 H10D . 0.9900 ?
    C303 C304 . 1.542(6) ?
    C303 H30C . 0.9900 ?
    C303 H30D . 0.9900 ?
    C503 C504 . 1.523(7) ?
    C503 H50C . 0.9900 ?
    C503 H50D . 0.9900 ?
    C504 H50E . 0.9800 ?
    C504 H50F . 0.9800 ?
    C504 H50G . 0.9800 ?
    C204 H20E . 0.9800 ?
    C204 H20F . 0.9800 ?
    C204 H20G . 0.9800 ?
    C604 H60E . 0.9800 ?
    C604 H60F . 0.9800 ?
    C604 H60G . 0.9800 ?
    C104 H10E . 0.9800 ?
    C104 H10F . 0.9800 ?
    C104 H10G . 0.9800 ?
    C304 H30E . 0.9800 ?
    C304 H30F . 0.9800 ?
    C304 H30G . 0.9800 ?
    B100 F104 . 1.380(7) ?
    B100 F103 . 1.398(8) ?
    B100 F101 . 1.402(7) ?
    B100 F102 . 1.406(7) ?
    B200 F202 . 1.351(7) ?
    B200 F204 . 1.354(7) ?
    B200 F201 . 1.385(8) ?
    B200 F203 . 1.393(8) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N101 Fe1 N401 . . 179.14(11) ?
    N101 Fe1 N201 . . 90.90(19) ?
    N401 Fe1 N201 . . 88.98(19) ?
    N101 Fe1 N501 . . 89.4(2) ?
    N401 Fe1 N501 . . 90.8(2) ?
    N201 Fe1 N501 . . 179.21(11) ?
    N101 Fe1 N601 . . 89.8(2) ?
    N401 Fe1 N601 . . 89.4(2) ?
    N201 Fe1 N601 . . 89.62(19) ?
    N501 Fe1 N601 . . 89.64(19) ?
    N101 Fe1 N301 . . 89.9(2) ?
    N401 Fe1 N301 . . 91.0(2) ?
    N201 Fe1 N301 . . 90.31(19) ?
    N501 Fe1 N301 . . 90.4(2) ?
    N601 Fe1 N301 . . 179.65(11) ?
    C601 N604 N603 . . 108.1(5) ?
    C601 N604 C602 . . 129.8(5) ?
    N603 N604 C602 . . 122.1(5) ?
    C401 N401 N402 . . 105.4(5) ?
    C401 N401 Fe1 . . 130.3(4) ?
    N402 N401 Fe1 . . 124.2(4) ?
    N502 N503 N504 . . 105.8(4) ?
    N102 N103 N104 . . 106.2(5) ?
    C601 N601 N602 . . 105.9(5) ?
    C601 N601 Fe1 . . 130.5(4) ?
    N602 N601 Fe1 . . 123.5(4) ?
    N503 N502 N501 . . 110.7(4) ?
    N602 N603 N604 . . 107.6(5) ?
    C301 N304 N303 . . 108.6(5) ?
    C301 N304 C302 . . 128.5(5) ?
    N303 N304 C302 . . 122.8(5) ?
    N403 N402 N401 . . 109.4(4) ?
    C501 N504 N503 . . 110.0(4) ?
    C501 N504 C502 . . 129.6(5) ?
    N503 N504 C502 . . 120.3(5) ?
    C501 N501 N502 . . 104.7(5) ?
    C501 N501 Fe1 . . 131.0(4) ?
    N502 N501 Fe1 . . 124.3(3) ?
    N302 N303 N304 . . 107.9(5) ?
    C101 N104 N103 . . 109.6(5) ?
    C101 N104 C102 . . 128.9(5) ?
    N103 N104 C102 . . 121.5(5) ?
    C401 N404 N403 . . 109.1(5) ?
    C401 N404 C402 . . 128.8(5) ?
    N403 N404 C402 . . 122.1(5) ?
    C101 N101 N102 . . 105.3(5) ?
    C101 N101 Fe1 . . 130.7(4) ?
    N102 N101 Fe1 . . 123.9(4) ?
    N404 C402 C403 . . 112.4(5) ?
    N404 C402 H40A . . 109.1 ?
    C403 C402 H40A . . 109.1 ?
    N404 C402 H40B . . 109.1 ?
    C403 C402 H40B . . 109.1 ?
    H40A C402 H40B . . 107.8 ?
    C201 N204 N203 . . 109.4(4) ?
    C201 N204 C202 . . 128.9(5) ?
    N203 N204 C202 . . 120.9(5) ?
    N104 C101 N101 . . 108.9(5) ?
    N104 C101 H101 . . 125.5 ?
    N101 C101 H101 . . 125.5 ?
    C301 N301 N302 . . 106.8(5) ?
    C301 N301 Fe1 . . 129.2(4) ?
    N302 N301 Fe1 . . 124.0(4) ?
    C201 N201 N202 . . 104.9(4) ?
    C201 N201 Fe1 . . 131.2(4) ?
    N202 N201 Fe1 . . 123.7(3) ?
    N604 C601 N601 . . 108.9(5) ?
    N604 C601 H601 . . 125.5 ?
    N601 C601 H601 . . 125.5 ?
    N504 C501 N501 . . 108.7(5) ?
    N504 C501 H501 . . 125.6 ?
    N501 C501 H501 . . 125.6 ?
    N202 N203 N204 . . 105.9(5) ?
    N304 C302 C303 . . 112.6(4) ?
    N304 C302 H30A . . 109.1 ?
    C303 C302 H30A . . 109.1 ?
    N304 C302 H30B . . 109.1 ?
    C303 C302 H30B . . 109.1 ?
    H30A C302 H30B . . 107.8 ?
    N603 N602 N601 . . 109.4(5) ?
    N402 N403 N404 . . 107.5(5) ?
    C203 C202 N204 . . 112.9(5) ?
    C203 C202 H20A . . 109.0 ?
    N204 C202 H20A . . 109.0 ?
    C203 C202 H20B . . 109.0 ?
    N204 C202 H20B . . 109.0 ?
    H20A C202 H20B . . 107.8 ?
    N303 N302 N301 . . 108.5(5) ?
    N103 N102 N101 . . 109.9(4) ?
    N404 C401 N401 . . 108.7(4) ?
    N404 C401 H401 . . 125.7 ?
    N401 C401 H401 . . 125.7 ?
    N604 C602 C603 . . 112.3(5) ?
    N604 C602 H60A . . 109.2 ?
    C603 C602 H60A . . 109.2 ?
    N604 C602 H60B . . 109.2 ?
    C603 C602 H60B . . 109.2 ?
    H60A C602 H60B . . 107.9 ?
    N304 C301 N301 . . 108.2(5) ?
    N304 C301 H301 . . 125.9 ?
    N301 C301 H301 . . 125.9 ?
    N204 C201 N201 . . 108.4(5) ?
    N204 C201 H201 . . 125.8 ?
    N201 C201 H201 . . 125.8 ?
    C402 C403 C404 . . 112.9(5) ?
    C402 C403 H40C . . 109.0 ?
    C404 C403 H40C . . 109.0 ?
    C402 C403 H40D . . 109.0 ?
    C404 C403 H40D . . 109.0 ?
    H40C C403 H40D . . 107.8 ?
    C503 C502 N504 . . 111.8(5) ?
    C503 C502 H50A . . 109.3 ?
    N504 C502 H50A . . 109.3 ?
    C503 C502 H50B . . 109.3 ?
    N504 C502 H50B . . 109.3 ?
    H50A C502 H50B . . 107.9 ?
    N203 N202 N201 . . 111.3(4) ?
    C403 C404 H40E . . 109.5 ?
    C403 C404 H40F . . 109.5 ?
    H40E C404 H40F . . 109.5 ?
    C403 C404 H40G . . 109.5 ?
    H40E C404 H40G . . 109.5 ?
    H40F C404 H40G . . 109.5 ?
    C602 C603 C604 . . 112.6(4) ?
    C602 C603 H60C . . 109.1 ?
    C604 C603 H60C . . 109.1 ?
    C602 C603 H60D . . 109.1 ?
    C604 C603 H60D . . 109.1 ?
    H60C C603 H60D . . 107.8 ?
    C202 C203 C204 . . 114.9(4) ?
    C202 C203 H20C . . 108.5 ?
    C204 C203 H20C . . 108.5 ?
    C202 C203 H20D . . 108.5 ?
    C204 C203 H20D . . 108.5 ?
    H20C C203 H20D . . 107.5 ?
    N104 C102 C103 . . 112.7(5) ?
    N104 C102 H10A . . 109.1 ?
    C103 C102 H10A . . 109.1 ?
    N104 C102 H10B . . 109.1 ?
    C103 C102 H10B . . 109.1 ?
    H10A C102 H10B . . 107.8 ?
    C102 C103 C104 . . 113.8(4) ?
    C102 C103 H10C . . 108.8 ?
    C104 C103 H10C . . 108.8 ?
    C102 C103 H10D . . 108.8 ?
    C104 C103 H10D . . 108.8 ?
    H10C C103 H10D . . 107.7 ?
    C302 C303 C304 . . 111.0(4) ?
    C302 C303 H30C . . 109.4 ?
    C304 C303 H30C . . 109.4 ?
    C302 C303 H30D . . 109.4 ?
    C304 C303 H30D . . 109.4 ?
    H30C C303 H30D . . 108.0 ?
    C502 C503 C504 . . 113.5(4) ?
    C502 C503 H50C . . 108.9 ?
    C504 C503 H50C . . 108.9 ?
    C502 C503 H50D . . 108.9 ?
    C504 C503 H50D . . 108.9 ?
    H50C C503 H50D . . 107.7 ?
    C503 C504 H50E . . 109.5 ?
    C503 C504 H50F . . 109.5 ?
    H50E C504 H50F . . 109.5 ?
    C503 C504 H50G . . 109.5 ?
    H50E C504 H50G . . 109.5 ?
    H50F C504 H50G . . 109.5 ?
    C203 C204 H20E . . 109.5 ?
    C203 C204 H20F . . 109.5 ?
    H20E C204 H20F . . 109.5 ?
    C203 C204 H20G . . 109.5 ?
    H20E C204 H20G . . 109.5 ?
    H20F C204 H20G . . 109.5 ?
    C603 C604 H60E . . 109.5 ?
    C603 C604 H60F . . 109.5 ?
    H60E C604 H60F . . 109.5 ?
    C603 C604 H60G . . 109.5 ?
    H60E C604 H60G . . 109.5 ?
    H60F C604 H60G . . 109.5 ?
    C103 C104 H10E . . 109.5 ?
    C103 C104 H10F . . 109.5 ?
    H10E C104 H10F . . 109.5 ?
    C103 C104 H10G . . 109.5 ?
    H10E C104 H10G . . 109.5 ?
    H10F C104 H10G . . 109.5 ?
    C303 C304 H30E . . 109.5 ?
    C303 C304 H30F . . 109.5 ?
    H30E C304 H30F . . 109.5 ?
    C303 C304 H30G . . 109.5 ?
    H30E C304 H30G . . 109.5 ?
    H30F C304 H30G . . 109.5 ?
    F104 B100 F103 . . 107.8(5) ?
    F104 B100 F101 . . 111.1(5) ?
    F103 B100 F101 . . 110.2(5) ?
    F104 B100 F102 . . 109.3(5) ?
    F103 B100 F102 . . 109.7(5) ?
    F101 B100 F102 . . 108.9(5) ?
    F202 B200 F204 . . 110.9(6) ?
    F202 B200 F201 . . 110.2(5) ?
    F204 B200 F201 . . 108.1(6) ?
    F202 B200 F203 . . 110.4(5) ?
    F204 B200 F203 . . 107.4(5) ?
    F201 B200 F203 . . 109.8(5) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N101 Fe1 N401 C401 . . . . 98(8) ?
    N201 Fe1 N401 C401 . . . . 16.7(5) ?
    N501 Fe1 N401 C401 . . . . -164.0(5) ?
    N601 Fe1 N401 C401 . . . . 106.3(5) ?
    N301 Fe1 N401 C401 . . . . -73.6(5) ?
    N101 Fe1 N401 N402 . . . . -79(8) ?
    N201 Fe1 N401 N402 . . . . -161.0(5) ?
    N501 Fe1 N401 N402 . . . . 18.3(5) ?
    N601 Fe1 N401 N402 . . . . -71.4(5) ?
    N301 Fe1 N401 N402 . . . . 108.7(5) ?
    N101 Fe1 N601 C601 . . . . 158.1(6) ?
    N401 Fe1 N601 C601 . . . . -21.7(6) ?
    N201 Fe1 N601 C601 . . . . 67.2(5) ?
    N501 Fe1 N601 C601 . . . . -112.5(5) ?
    N301 Fe1 N601 C601 . . . . 145(19) ?
    N101 Fe1 N601 N602 . . . . -18.4(4) ?
    N401 Fe1 N601 N602 . . . . 161.8(4) ?
    N201 Fe1 N601 N602 . . . . -109.3(5) ?
    N501 Fe1 N601 N602 . . . . 71.0(5) ?
    N301 Fe1 N601 N602 . . . . -31(19) ?
    N504 N503 N502 N501 . . . . 0.6(6) ?
    C601 N604 N603 N602 . . . . -1.0(7) ?
    C602 N604 N603 N602 . . . . 179.7(5) ?
    C401 N401 N402 N403 . . . . -0.2(7) ?
    Fe1 N401 N402 N403 . . . . 178.0(4) ?
    N502 N503 N504 C501 . . . . -1.1(7) ?
    N502 N503 N504 C502 . . . . -177.9(5) ?
    N503 N502 N501 C501 . . . . 0.1(7) ?
    N503 N502 N501 Fe1 . . . . 178.7(4) ?
    N101 Fe1 N501 C501 . . . . 110.6(5) ?
    N401 Fe1 N501 C501 . . . . -68.5(5) ?
    N201 Fe1 N501 C501 . . . . 1(9) ?
    N601 Fe1 N501 C501 . . . . 20.9(6) ?
    N301 Fe1 N501 C501 . . . . -159.5(6) ?
    N101 Fe1 N501 N502 . . . . -67.6(5) ?
    N401 Fe1 N501 N502 . . . . 113.3(5) ?
    N201 Fe1 N501 N502 . . . .  -18E1(10)
                                         ?
    N601 Fe1 N501 N502 . . . . -157.3(4) ?
    N301 Fe1 N501 N502 . . . . 22.3(4) ?
    C301 N304 N303 N302 . . . . 1.8(7) ?
    C302 N304 N303 N302 . . . . 179.5(5) ?
    N102 N103 N104 C101 . . . . -2.1(7) ?
    N102 N103 N104 C102 . . . . 180.0(5) ?
    N401 Fe1 N101 C101 . . . . 82(8) ?
    N201 Fe1 N101 C101 . . . . 164.0(6) ?
    N501 Fe1 N101 C101 . . . . -15.3(6) ?
    N601 Fe1 N101 C101 . . . . 74.4(5) ?
    N301 Fe1 N101 C101 . . . . -105.7(5) ?
    N401 Fe1 N101 N102 . . . . -94(8) ?
    N201 Fe1 N101 N102 . . . . -12.2(5) ?
    N501 Fe1 N101 N102 . . . . 168.5(5) ?
    N601 Fe1 N101 N102 . . . . -101.8(5) ?
    N301 Fe1 N101 N102 . . . . 78.1(5) ?
    C401 N404 C402 C403 . . . . 107.5(7) ?
    N403 N404 C402 C403 . . . . -74.5(7) ?
    N103 N104 C101 N101 . . . . 1.9(7) ?
    C102 N104 C101 N101 . . . . 179.7(5) ?
    N102 N101 C101 N104 . . . . -1.0(7) ?
    Fe1 N101 C101 N104 . . . . -177.7(4) ?
    N101 Fe1 N301 C301 . . . . 15.8(6) ?
    N401 Fe1 N301 C301 . . . . -164.4(6) ?
    N201 Fe1 N301 C301 . . . . 106.7(5) ?
    N501 Fe1 N301 C301 . . . . -73.6(5) ?
    N601 Fe1 N301 C301 . . . . 29(19) ?
    N101 Fe1 N301 N302 . . . . -164.1(5) ?
    N401 Fe1 N301 N302 . . . . 15.8(5) ?
    N201 Fe1 N301 N302 . . . . -73.2(5) ?
    N501 Fe1 N301 N302 . . . . 106.5(5) ?
    N601 Fe1 N301 N302 . . . .  -15E1(5)
                                        ?
    N101 Fe1 N201 C201 . . . . 70.7(5) ?
    N401 Fe1 N201 C201 . . . . -110.1(5) ?
    N501 Fe1 N201 C201 . . . .  -18E1(10)
                                         ?
    N601 Fe1 N201 C201 . . . . 160.5(6) ?
    N301 Fe1 N201 C201 . . . . -19.2(6) ?
    N101 Fe1 N201 N202 . . . . -113.1(5) ?
    N401 Fe1 N201 N202 . . . . 66.0(5) ?
    N501 Fe1 N201 N202 . . . . -4(9) ?
    N601 Fe1 N201 N202 . . . . -23.4(4) ?
    N301 Fe1 N201 N202 . . . . 157.0(4) ?
    N603 N604 C601 N601 . . . . 1.0(7) ?
    C602 N604 C601 N601 . . . . -179.8(5) ?
    N602 N601 C601 N604 . . . . -0.6(6) ?
    Fe1 N601 C601 N604 . . . . -177.5(4) ?
    N503 N504 C501 N501 . . . . 1.2(7) ?
    C502 N504 C501 N501 . . . . 177.6(5) ?
    N502 N501 C501 N504 . . . . -0.8(7) ?
    Fe1 N501 C501 N504 . . . . -179.3(4) ?
    C201 N204 N203 N202 . . . . 2.6(7) ?
    C202 N204 N203 N202 . . . . 173.2(5) ?
    C301 N304 C302 C303 . . . . 87.6(8) ?
    N303 N304 C302 C303 . . . . -89.7(6) ?
    N604 N603 N602 N601 . . . . 0.6(6) ?
    C601 N601 N602 N603 . . . . -0.1(6) ?
    Fe1 N601 N602 N603 . . . . 177.2(4) ?
    N401 N402 N403 N404 . . . . -0.9(7) ?
    C401 N404 N403 N402 . . . . 1.7(7) ?
    C402 N404 N403 N402 . . . . -176.7(5) ?
    C201 N204 C202 C203 . . . . -131.9(7) ?
    N203 N204 C202 C203 . . . . 59.6(7) ?
    N304 N303 N302 N301 . . . . -1.3(6) ?
    C301 N301 N302 N303 . . . . 0.3(6) ?
    Fe1 N301 N302 N303 . . . . -179.8(4) ?
    N104 N103 N102 N101 . . . . 1.4(7) ?
    C101 N101 N102 N103 . . . . -0.3(7) ?
    Fe1 N101 N102 N103 . . . . 176.7(4) ?
    N403 N404 C401 N401 . . . . -1.8(7) ?
    C402 N404 C401 N401 . . . . 176.4(5) ?
    N402 N401 C401 N404 . . . . 1.2(7) ?
    Fe1 N401 C401 N404 . . . . -176.8(4) ?
    C601 N604 C602 C603 . . . . -116.5(7) ?
    N603 N604 C602 C603 . . . . 62.7(6) ?
    N303 N304 C301 N301 . . . . -1.6(7) ?
    C302 N304 C301 N301 . . . . -179.2(6) ?
    N302 N301 C301 N304 . . . . 0.8(7) ?
    Fe1 N301 C301 N304 . . . . -179.1(4) ?
    N203 N204 C201 N201 . . . . -2.5(7) ?
    C202 N204 C201 N201 . . . . -172.1(5) ?
    N202 N201 C201 N204 . . . . 1.4(7) ?
    Fe1 N201 C201 N204 . . . . 178.1(4) ?
    N404 C402 C403 C404 . . . . -56.6(5) ?
    C501 N504 C502 C503 . . . . 116.2(7) ?
    N503 N504 C502 C503 . . . . -67.7(7) ?
    N204 N203 N202 N201 . . . . -1.7(7) ?
    C201 N201 N202 N203 . . . . 0.2(7) ?
    Fe1 N201 N202 N203 . . . . -176.8(4) ?
    N604 C602 C603 C604 . . . . 58.5(6) ?
    N204 C202 C203 C204 . . . . -74.1(6) ?
    C101 N104 C102 C103 . . . . -100.8(7) ?
    N103 N104 C102 C103 . . . . 76.7(6) ?
    N104 C102 C103 C104 . . . . 57.4(6) ?
    N304 C302 C303 C304 . . . . -173.4(4) ?
    N504 C502 C503 C504 . . . . -56.8(6) ?
data_PTZ_LS-ord_C-1
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2011-09-05
_journal_date_accepted     2011-12-11
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2012
_journal_volume     68
_journal_issue      1
_journal_page_first     40
_journal_page_last     56
_journal_paper_category     FA
_journal_paper_doi     10.1107/S0108768111053298
_journal_coeditor_code     PC5004
_chemical_name_systematic
;
 ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H48 Fe N24, 2(B F4)'
_chemical_formula_sum     'C24 H48 B2 F8 Fe N24'
_chemical_formula_weight     902.33
_chemical_melting_point     ?
_symmetry_cell_setting     'triclinic'
_symmetry_space_group_name_H-M     'C -1'
_symmetry_space_group_name_Hall     '-C 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x+1/2, y+1/2, z'
    '-x, -y, -z'
    '-x-1/2, -y-1/2, -z'
_cell_length_a     16.3473(2)
_cell_length_b     16.3475(2)
_cell_length_c     16.3475(2)
_cell_angle_alpha     81.8150(10)
_cell_angle_beta     98.1750(10)
_cell_angle_gamma     98.1800(10)
_cell_volume     4246.89(9)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     84.0(10)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'violet'
_exptl_crystal_size_max     0.61
_exptl_crystal_size_mid     0.53
_exptl_crystal_size_min     0.14
_exptl_crystal_density_diffrn     1.411
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1872
_exptl_absorpt_coefficient_mu     0.442
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min     0.7743
_exptl_absorpt_correction_T_max     0.9407
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     84.0(10)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
;
Oxford Diffraction Diffractometer with Sapphire3 detector
;
_diffrn_measurement_method     'ω - scan'
_diffrn_detector_area_resol_mean     16.0328
_diffrn_reflns_number     13053
_diffrn_reflns_av_R_equivalents     0.0090
_diffrn_reflns_av_sigmaI/netI     0.0130
_diffrn_reflns_theta_min     3.36
_diffrn_reflns_theta_max     25.06
_diffrn_reflns_theta_full     25.06
_diffrn_measured_fraction_theta_max     0.851
_diffrn_measured_fraction_theta_full     0.851
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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.
;
_reflns_number_total     6402
_reflns_number_gt     3391
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0451
_refine_ls_R_factor_gt     0.0323
_refine_ls_wR_factor_gt     0.1064
_refine_ls_wR_factor_ref     0.1184
_refine_ls_goodness_of_fit_ref     1.144
_refine_ls_restrained_S_all     1.144
_refine_ls_number_reflns     6402
_refine_ls_number_parameters     538
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0608P)²+1.9945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.018
_refine_ls_shift/su_mean     0.005
_refine_diff_density_max     0.389
_refine_diff_density_min     -0.352
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'B' 'B' 0.0013 0.0007
                         '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'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_structure_solution     'SuperFlip (Palatinus, 2007)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Fe Fe1 0.499971(19) 0.249981(19) 0.249878(19) 0.00824(12) Uani d . 1 1 . .
    N N604 0.25743(10) 0.28838(10) 0.16747(10) 0.0122(4) Uani d . 1 1 . .
    N N401 0.51118(10) 0.27550(10) 0.12918(10) 0.0102(4) Uani d . 1 1 . .
    N N503 0.49279(11) -0.00208(11) 0.25460(11) 0.0167(4) Uani d . 1 1 . .
    N N103 0.50471(11) 0.24270(11) 0.50205(11) 0.0172(4) Uani d . 1 1 . .
    N N601 0.37889(10) 0.26130(10) 0.22447(10) 0.0107(4) Uani d . 1 1 . .
    N N502 0.52735(11) 0.07181(11) 0.27059(11) 0.0161(4) Uani d . 1 1 . .
    N N603 0.24792(11) 0.24494(11) 0.24300(11) 0.0170(4) Uani d . 1 1 . .
    N N304 0.74252(10) 0.21155(10) 0.33265(10) 0.0113(4) Uani d . 1 1 . .
    N N402 0.47920(11) 0.22279(11) 0.07161(10) 0.0150(4) Uani d . 1 1 . .
    N N504 0.41749(11) 0.00721(10) 0.21123(10) 0.0123(4) Uani d . 1 1 . .
    N N501 0.47409(10) 0.12905(10) 0.23862(10) 0.0130(4) Uani d . 1 1 . .
    N N303 0.75167(11) 0.25456(11) 0.25734(11) 0.0155(4) Uani d . 1 1 . .
    N N104 0.46150(10) 0.16739(10) 0.49244(10) 0.0124(4) Uani d . 1 1 . .
    N N404 0.53832(10) 0.33263(10) 0.00756(10) 0.0115(4) Uani d . 1 1 . .
    N N101 0.48867(10) 0.22423(10) 0.37112(10) 0.0114(4) Uani d . 1 1 . .
    C C402 0.56130(14) 0.39187(13) -0.06530(13) 0.0163(5) Uani d . 1 1 . .
    H H40A 0.5907 0.4442 -0.0460 0.020 Uiso calc R 1 1 . .
    H H40B 0.5100 0.4053 -0.1018 0.020 Uiso calc R 1 1 . .
    N N204 0.58249(10) 0.49221(10) 0.28806(10) 0.0116(4) Uani d . 1 1 . .
    C C101 0.45204(12) 0.15684(12) 0.41268(12) 0.0106(5) Uani d . 1 1 . .
    H H101 0.4238 0.1090 0.3893 0.013 Uiso calc R 1 1 . .
    N N301 0.62082(10) 0.23894(10) 0.27572(10) 0.0110(4) Uani d . 1 1 . .
    N N201 0.52555(10) 0.37080(10) 0.26121(10) 0.0090(4) Uani d . 1 1 . .
    C C601 0.33734(12) 0.29774(12) 0.15666(13) 0.0122(5) Uani d . 1 1 . .
    H H601 0.3607 0.3257 0.1087 0.015 Uiso calc R 1 1 . .
    C C501 0.40700(13) 0.08721(12) 0.20170(12) 0.0110(5) Uani d . 1 1 . .
    H H501 0.3593 0.1105 0.1731 0.013 Uiso calc R 1 1 . .
    N N203 0.50721(11) 0.50171(10) 0.24510(11) 0.0158(4) Uani d . 1 1 . .
    C C302 0.81493(13) 0.18857(14) 0.39127(13) 0.0170(5) Uani d . 1 1 . .
    H H30A 0.7955 0.1592 0.4436 0.020 Uiso calc R 1 1 . .
    H H30B 0.8513 0.2399 0.4048 0.020 Uiso calc R 1 1 . .
    N N602 0.32143(11) 0.22928(11) 0.27738(11) 0.0162(4) Uani d . 1 1 . .
    N N403 0.49534(11) 0.25699(11) -0.00184(11) 0.0160(4) Uani d . 1 1 . .
    C C202 0.64194(13) 0.56483(12) 0.31146(13) 0.0146(5) Uani d . 1 1 . .
    H H20A 0.6559 0.6013 0.2603 0.018 Uiso calc R 1 1 . .
    H H20B 0.6940 0.5452 0.3413 0.018 Uiso calc R 1 1 . .
    N N302 0.67871(11) 0.27074(11) 0.22289(11) 0.0144(4) Uani d . 1 1 . .
    N N102 0.52059(11) 0.27734(11) 0.42885(11) 0.0162(4) Uani d . 1 1 . .
    C C401 0.54775(12) 0.34292(13) 0.08671(12) 0.0115(5) Uani d . 1 1 . .
    H H401 0.5761 0.3908 0.1099 0.014 Uiso calc R 1 1 . .
    C C602 0.18479(13) 0.31131(13) 0.10807(13) 0.0155(5) Uani d . 1 1 . .
    H H60A 0.1484 0.2600 0.0943 0.019 Uiso calc R 1 1 . .
    H H60B 0.2043 0.3410 0.0559 0.019 Uiso calc R 1 1 . .
    C C301 0.66313(13) 0.20217(12) 0.34287(12) 0.0111(5) Uani d . 1 1 . .
    H H301 0.6399 0.1736 0.3907 0.013 Uiso calc R 1 1 . .
    C C201 0.59316(13) 0.41310(13) 0.29738(12) 0.0114(5) Uani d . 1 1 . .
    H H201 0.6413 0.3900 0.3253 0.014 Uiso calc R 1 1 . .
    C C403 0.61659(14) 0.35657(15) -0.11472(14) 0.0203(5) Uani d . 1 1 . .
    H H40C 0.6302 0.3982 -0.1626 0.024 Uiso calc R 1 1 . .
    H H40D 0.5853 0.3065 -0.1373 0.024 Uiso calc R 1 1 . .
    C C502 0.35874(14) -0.06549(13) 0.18857(14) 0.0183(6) Uani d . 1 1 . .
    H H50A 0.3063 -0.0462 0.1592 0.022 Uiso calc R 1 1 . .
    H H50B 0.3454 -0.1018 0.2400 0.022 Uiso calc R 1 1 . .
    N N202 0.47304(11) 0.42888(11) 0.22909(11) 0.0150(4) Uani d . 1 1 . .
    C C404 0.69719(15) 0.33303(15) -0.06440(16) 0.0259(6) Uani d . 1 1 . .
    H H40E 0.7269 0.3812 -0.0386 0.039 Uiso calc R 1 1 . .
    H H40F 0.7321 0.3158 -0.1012 0.039 Uiso calc R 1 1 . .
    H H40G 0.6846 0.2870 -0.0209 0.039 Uiso calc R 1 1 . .
    C C603 0.13522(13) 0.36603(14) 0.14338(14) 0.0185(5) Uani d . 1 1 . .
    H H60C 0.1130 0.3346 0.1936 0.022 Uiso calc R 1 1 . .
    H H60D 0.0872 0.3794 0.1019 0.022 Uiso calc R 1 1 . .
    C C203 0.60657(14) 0.61431(13) 0.36621(14) 0.0198(6) Uani d . 1 1 . .
    H H20C 0.5566 0.6368 0.3346 0.024 Uiso calc R 1 1 . .
    H H20D 0.6482 0.6622 0.3798 0.024 Uiso calc R 1 1 . .
    C C102 0.43845(13) 0.10838(13) 0.56506(13) 0.0165(5) Uani d . 1 1 . .
    H H10A 0.4897 0.0946 0.6014 0.020 Uiso calc R 1 1 . .
    H H10B 0.4087 0.0562 0.5456 0.020 Uiso calc R 1 1 . .
    C C103 0.38384(14) 0.14327(14) 0.61487(13) 0.0189(5) Uani d . 1 1 . .
    H H10C 0.4152 0.1933 0.6374 0.023 Uiso calc R 1 1 . .
    H H10D 0.3704 0.1015 0.6627 0.023 Uiso calc R 1 1 . .
    C C303 0.81430(16) 0.05306(14) 0.33317(15) 0.0265(6) Uani d . 1 1 . .
    H H30C 0.7884 0.0234 0.3813 0.040 Uiso calc R 1 1 . .
    H H30D 0.8509 0.0179 0.3158 0.040 Uiso calc R 1 1 . .
    H H30E 0.7708 0.0660 0.2872 0.040 Uiso calc R 1 1 . .
    C C503 0.39345(14) -0.11545(13) 0.13338(14) 0.0184(5) Uani d . 1 1 . .
    H H50C 0.3516 -0.1632 0.1199 0.022 Uiso calc R 1 1 . .
    H H50D 0.4436 -0.1380 0.1644 0.022 Uiso calc R 1 1 . .
    C C504 0.41632(16) -0.06440(16) 0.05272(14) 0.0259(6) Uani d . 1 1 . .
    H H50E 0.3677 -0.0393 0.0232 0.039 Uiso calc R 1 1 . .
    H H50F 0.4342 -0.1007 0.0176 0.039 Uiso calc R 1 1 . .
    H H50G 0.4618 -0.0203 0.0654 0.039 Uiso calc R 1 1 . .
    C C204 0.58269(16) 0.56419(16) 0.44690(15) 0.0266(6) Uani d . 1 1 . .
    H H20E 0.5373 0.5200 0.4342 0.040 Uiso calc R 1 1 . .
    H H20F 0.5643 0.6010 0.4812 0.040 Uiso calc R 1 1 . .
    H H20G 0.6310 0.5393 0.4773 0.040 Uiso calc R 1 1 . .
    C C604 0.18564(16) 0.44732(15) 0.16672(15) 0.0257(6) Uani d . 1 1 . .
    H H60E 0.2302 0.4349 0.2117 0.039 Uiso calc R 1 1 . .
    H H60F 0.1490 0.4816 0.1854 0.039 Uiso calc R 1 1 . .
    H H60G 0.2100 0.4777 0.1180 0.039 Uiso calc R 1 1 . .
    C C104 0.30286(15) 0.16684(15) 0.56459(16) 0.0262(6) Uani d . 1 1 . .
    H H10E 0.3153 0.2139 0.5221 0.039 Uiso calc R 1 1 . .
    H H10F 0.2674 0.1826 0.6018 0.039 Uiso calc R 1 1 . .
    H H10G 0.2739 0.1192 0.5376 0.039 Uiso calc R 1 1 . .
    C C304 0.86499(13) 0.13334(14) 0.35678(14) 0.0194(5) Uani d . 1 1 . .
    H H30F 0.9124 0.1196 0.3989 0.023 Uiso calc R 1 1 . .
    H H30G 0.8881 0.1645 0.3069 0.023 Uiso calc R 1 1 . .
    B B100 0.81750(15) 0.43254(15) 0.43192(16) 0.0134(6) Uani d . 1 1 . .
    F F101 0.76319(8) 0.37093(8) 0.39618(9) 0.0317(4) Uani d . 1 1 . .
    F F102 0.85355(9) 0.48691(8) 0.37057(8) 0.0310(4) Uani d . 1 1 . .
    F F103 0.87951(8) 0.39611(9) 0.48681(8) 0.0309(4) Uani d . 1 1 . .
    F F104 0.77452(9) 0.47529(9) 0.47526(9) 0.0335(4) Uani d . 1 1 . .
    B B200 0.18214(15) 0.06807(17) 0.06730(16) 0.0162(6) Uani d . 1 1 . .
    F F201 0.12068(8) 0.10344(9) 0.01317(8) 0.0312(4) Uani d . 1 1 . .
    F F202 0.22545(9) 0.02441(9) 0.02451(9) 0.0348(4) Uani d . 1 1 . .
    F F203 0.14613(9) 0.01320(8) 0.12937(8) 0.0314(4) Uani d . 1 1 . .
    F F204 0.23697(8) 0.12964(8) 0.10321(9) 0.0301(4) Uani d . 1 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 N401 . 1.9868(16) ?
    Fe1 N201 . 1.9892(16) ?
    Fe1 N301 . 1.9891(17) ?
    Fe1 N501 . 1.9912(17) ?
    Fe1 N601 . 1.9933(17) ?
    Fe1 N101 . 1.9960(17) ?
    N604 C601 . 1.328(3) ?
    N604 N603 . 1.351(2) ?
    N604 C602 . 1.479(2) ?
    N401 C401 . 1.329(3) ?
    N401 N402 . 1.365(2) ?
    N503 N502 . 1.304(2) ?
    N503 N504 . 1.347(2) ?
    N103 N102 . 1.294(2) ?
    N103 N104 . 1.347(2) ?
    N601 C601 . 1.326(3) ?
    N601 N602 . 1.366(2) ?
    N502 N501 . 1.368(2) ?
    N603 N602 . 1.296(2) ?
    N304 C301 . 1.317(3) ?
    N304 N303 . 1.345(2) ?
    N304 C302 . 1.470(2) ?
    N402 N403 . 1.297(2) ?
    N504 C501 . 1.327(3) ?
    N504 C502 . 1.474(3) ?
    N501 C501 . 1.323(3) ?
    N303 N302 . 1.291(2) ?
    N104 C101 . 1.324(3) ?
    N104 C102 . 1.476(2) ?
    N404 C401 . 1.313(3) ?
    N404 N403 . 1.350(2) ?
    N404 C402 . 1.481(2) ?
    N101 C101 . 1.322(2) ?
    N101 N102 . 1.372(2) ?
    C402 C403 . 1.514(3) ?
    C402 H40A . 0.9900 ?
    C402 H40B . 0.9900 ?
    N204 C201 . 1.314(3) ?
    N204 N203 . 1.345(2) ?
    N204 C202 . 1.482(2) ?
    C101 H101 . 0.9500 ?
    N301 C301 . 1.326(2) ?
    N301 N302 . 1.370(2) ?
    N201 C201 . 1.328(3) ?
    N201 N202 . 1.370(2) ?
    C601 H601 . 0.9500 ?
    C501 H501 . 0.9500 ?
    N203 N202 . 1.287(2) ?
    C302 C304 . 1.513(3) ?
    C302 H30A . 0.9900 ?
    C302 H30B . 0.9900 ?
    C202 C203 . 1.509(3) ?
    C202 H20A . 0.9900 ?
    C202 H20B . 0.9900 ?
    C401 H401 . 0.9500 ?
    C602 C603 . 1.509(3) ?
    C602 H60A . 0.9900 ?
    C602 H60B . 0.9900 ?
    C301 H301 . 0.9500 ?
    C201 H201 . 0.9500 ?
    C403 C404 . 1.519(3) ?
    C403 H40C . 0.9900 ?
    C403 H40D . 0.9900 ?
    C502 C503 . 1.513(3) ?
    C502 H50A . 0.9900 ?
    C502 H50B . 0.9900 ?
    C404 H40E . 0.9800 ?
    C404 H40F . 0.9800 ?
    C404 H40G . 0.9800 ?
    C603 C604 . 1.528(3) ?
    C603 H60C . 0.9900 ?
    C603 H60D . 0.9900 ?
    C203 C204 . 1.520(3) ?
    C203 H20C . 0.9900 ?
    C203 H20D . 0.9900 ?
    C102 C103 . 1.506(3) ?
    C102 H10A . 0.9900 ?
    C102 H10B . 0.9900 ?
    C103 C104 . 1.524(3) ?
    C103 H10C . 0.9900 ?
    C103 H10D . 0.9900 ?
    C303 C304 . 1.517(3) ?
    C303 H30C . 0.9800 ?
    C303 H30D . 0.9800 ?
    C303 H30E . 0.9800 ?
    C503 C504 . 1.521(3) ?
    C503 H50C . 0.9900 ?
    C503 H50D . 0.9900 ?
    C504 H50E . 0.9800 ?
    C504 H50F . 0.9800 ?
    C504 H50G . 0.9800 ?
    C204 H20E . 0.9800 ?
    C204 H20F . 0.9800 ?
    C204 H20G . 0.9800 ?
    C604 H60E . 0.9800 ?
    C604 H60F . 0.9800 ?
    C604 H60G . 0.9800 ?
    C104 H10E . 0.9800 ?
    C104 H10F . 0.9800 ?
    C104 H10G . 0.9800 ?
    C304 H30F . 0.9900 ?
    C304 H30G . 0.9900 ?
    B100 F104 . 1.381(3) ?
    B100 F101 . 1.382(3) ?
    B100 F102 . 1.381(3) ?
    B100 F103 . 1.396(3) ?
    B200 F201 . 1.376(3) ?
    B200 F202 . 1.388(3) ?
    B200 F204 . 1.387(3) ?
    B200 F203 . 1.393(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N401 Fe1 N201 . . 89.60(7) ?
    N401 Fe1 N301 . . 90.59(7) ?
    N201 Fe1 N301 . . 89.42(7) ?
    N401 Fe1 N501 . . 90.47(7) ?
    N201 Fe1 N501 . . 179.85(8) ?
    N301 Fe1 N501 . . 90.71(7) ?
    N401 Fe1 N601 . . 89.63(7) ?
    N201 Fe1 N601 . . 90.42(7) ?
    N301 Fe1 N601 . . 179.73(8) ?
    N501 Fe1 N601 . . 89.45(7) ?
    N401 Fe1 N101 . . 179.94(10) ?
    N201 Fe1 N101 . . 90.45(7) ?
    N301 Fe1 N101 . . 89.42(7) ?
    N501 Fe1 N101 . . 89.48(7) ?
    N601 Fe1 N101 . . 90.36(7) ?
    C601 N604 N603 . . 108.96(16) ?
    C601 N604 C602 . . 129.38(17) ?
    N603 N604 C602 . . 121.39(16) ?
    C401 N401 N402 . . 105.59(16) ?
    C401 N401 Fe1 . . 130.35(14) ?
    N402 N401 Fe1 . . 124.05(13) ?
    N502 N503 N504 . . 106.93(16) ?
    N102 N103 N104 . . 106.92(16) ?
    C601 N601 N602 . . 106.42(16) ?
    C601 N601 Fe1 . . 129.59(14) ?
    N602 N601 Fe1 . . 123.98(13) ?
    N503 N502 N501 . . 109.51(16) ?
    N602 N603 N604 . . 106.74(16) ?
    C301 N304 N303 . . 108.50(16) ?
    C301 N304 C302 . . 129.95(17) ?
    N303 N304 C302 . . 121.34(16) ?
    N403 N402 N401 . . 109.91(16) ?
    C501 N504 N503 . . 108.68(17) ?
    C501 N504 C502 . . 129.91(18) ?
    N503 N504 C502 . . 121.16(17) ?
    C501 N501 N502 . . 106.23(16) ?
    C501 N501 Fe1 . . 130.20(14) ?
    N502 N501 Fe1 . . 123.57(13) ?
    N302 N303 N304 . . 107.26(16) ?
    C101 N104 N103 . . 108.97(16) ?
    C101 N104 C102 . . 129.66(18) ?
    N103 N104 C102 . . 121.14(17) ?
    C401 N404 N403 . . 108.76(16) ?
    C401 N404 C402 . . 129.77(18) ?
    N403 N404 C402 . . 121.27(16) ?
    C101 N101 N102 . . 106.20(16) ?
    C101 N101 Fe1 . . 129.85(14) ?
    N102 N101 Fe1 . . 123.95(13) ?
    N404 C402 C403 . . 111.79(17) ?
    N404 C402 H40A . . 109.3 ?
    C403 C402 H40A . . 109.3 ?
    N404 C402 H40B . . 109.3 ?
    C403 C402 H40B . . 109.3 ?
    H40A C402 H40B . . 107.9 ?
    C201 N204 N203 . . 109.03(16) ?
    C201 N204 C202 . . 129.30(18) ?
    N203 N204 C202 . . 121.46(16) ?
    N101 C101 N104 . . 108.33(18) ?
    N101 C101 H101 . . 125.8 ?
    N104 C101 H101 . . 125.8 ?
    C301 N301 N302 . . 105.45(16) ?
    C301 N301 Fe1 . . 130.44(14) ?
    N302 N301 Fe1 . . 124.12(12) ?
    C201 N201 N202 . . 105.46(16) ?
    C201 N201 Fe1 . . 130.24(14) ?
    N202 N201 Fe1 . . 124.29(13) ?
    N601 C601 N604 . . 108.09(18) ?
    N601 C601 H601 . . 126.0 ?
    N604 C601 H601 . . 126.0 ?
    N501 C501 N504 . . 108.64(18) ?
    N501 C501 H501 . . 125.7 ?
    N504 C501 H501 . . 125.7 ?
    N202 N203 N204 . . 106.85(16) ?
    N304 C302 C304 . . 112.56(17) ?
    N304 C302 H30A . . 109.1 ?
    C304 C302 H30A . . 109.1 ?
    N304 C302 H30B . . 109.1 ?
    C304 C302 H30B . . 109.1 ?
    H30A C302 H30B . . 107.8 ?
    N603 N602 N601 . . 109.79(16) ?
    N402 N403 N404 . . 106.76(16) ?
    N204 C202 C203 . . 111.78(17) ?
    N204 C202 H20A . . 109.3 ?
    C203 C202 H20A . . 109.3 ?
    N204 C202 H20B . . 109.3 ?
    C203 C202 H20B . . 109.3 ?
    H20A C202 H20B . . 107.9 ?
    N303 N302 N301 . . 109.73(16) ?
    N103 N102 N101 . . 109.57(16) ?
    N404 C401 N401 . . 108.98(18) ?
    N404 C401 H401 . . 125.5 ?
    N401 C401 H401 . . 125.5 ?
    N604 C602 C603 . . 111.67(17) ?
    N604 C602 H60A . . 109.3 ?
    C603 C602 H60A . . 109.3 ?
    N604 C602 H60B . . 109.3 ?
    C603 C602 H60B . . 109.3 ?
    H60A C602 H60B . . 107.9 ?
    N304 C301 N301 . . 109.05(18) ?
    N304 C301 H301 . . 125.5 ?
    N301 C301 H301 . . 125.5 ?
    N204 C201 N201 . . 108.64(18) ?
    N204 C201 H201 . . 125.7 ?
    N201 C201 H201 . . 125.7 ?
    C402 C403 C404 . . 113.82(19) ?
    C402 C403 H40C . . 108.8 ?
    C404 C403 H40C . . 108.8 ?
    C402 C403 H40D . . 108.8 ?
    C404 C403 H40D . . 108.8 ?
    H40C C403 H40D . . 107.7 ?
    N504 C502 C503 . . 112.32(18) ?
    N504 C502 H50A . . 109.1 ?
    C503 C502 H50A . . 109.1 ?
    N504 C502 H50B . . 109.1 ?
    C503 C502 H50B . . 109.1 ?
    H50A C502 H50B . . 107.9 ?
    N203 N202 N201 . . 110.02(16) ?
    C403 C404 H40E . . 109.5 ?
    C403 C404 H40F . . 109.5 ?
    H40E C404 H40F . . 109.5 ?
    C403 C404 H40G . . 109.5 ?
    H40E C404 H40G . . 109.5 ?
    H40F C404 H40G . . 109.5 ?
    C602 C603 C604 . . 113.61(19) ?
    C602 C603 H60C . . 108.8 ?
    C604 C603 H60C . . 108.8 ?
    C602 C603 H60D . . 108.8 ?
    C604 C603 H60D . . 108.8 ?
    H60C C603 H60D . . 107.7 ?
    C202 C203 C204 . . 113.83(19) ?
    C202 C203 H20C . . 108.8 ?
    C204 C203 H20C . . 108.8 ?
    C202 C203 H20D . . 108.8 ?
    C204 C203 H20D . . 108.8 ?
    H20C C203 H20D . . 107.7 ?
    N104 C102 C103 . . 112.19(17) ?
    N104 C102 H10A . . 109.2 ?
    C103 C102 H10A . . 109.2 ?
    N104 C102 H10B . . 109.2 ?
    C103 C102 H10B . . 109.2 ?
    H10A C102 H10B . . 107.9 ?
    C102 C103 C104 . . 113.50(19) ?
    C102 C103 H10C . . 108.9 ?
    C104 C103 H10C . . 108.9 ?
    C102 C103 H10D . . 108.9 ?
    C104 C103 H10D . . 108.9 ?
    H10C C103 H10D . . 107.7 ?
    C304 C303 H30C . . 109.5 ?
    C304 C303 H30D . . 109.5 ?
    H30C C303 H30D . . 109.5 ?
    C304 C303 H30E . . 109.5 ?
    H30C C303 H30E . . 109.5 ?
    H30D C303 H30E . . 109.5 ?
    C502 C503 C504 . . 112.93(19) ?
    C502 C503 H50C . . 109.0 ?
    C504 C503 H50C . . 109.0 ?
    C502 C503 H50D . . 109.0 ?
    C504 C503 H50D . . 109.0 ?
    H50C C503 H50D . . 107.8 ?
    C503 C504 H50E . . 109.5 ?
    C503 C504 H50F . . 109.5 ?
    H50E C504 H50F . . 109.5 ?
    C503 C504 H50G . . 109.5 ?
    H50E C504 H50G . . 109.5 ?
    H50F C504 H50G . . 109.5 ?
    C203 C204 H20E . . 109.5 ?
    C203 C204 H20F . . 109.5 ?
    H20E C204 H20F . . 109.5 ?
    C203 C204 H20G . . 109.5 ?
    H20E C204 H20G . . 109.5 ?
    H20F C204 H20G . . 109.5 ?
    C603 C604 H60E . . 109.5 ?
    C603 C604 H60F . . 109.5 ?
    H60E C604 H60F . . 109.5 ?
    C603 C604 H60G . . 109.5 ?
    H60E C604 H60G . . 109.5 ?
    H60F C604 H60G . . 109.5 ?
    C103 C104 H10E . . 109.5 ?
    C103 C104 H10F . . 109.5 ?
    H10E C104 H10F . . 109.5 ?
    C103 C104 H10G . . 109.5 ?
    H10E C104 H10G . . 109.5 ?
    H10F C104 H10G . . 109.5 ?
    C302 C304 C303 . . 113.20(19) ?
    C302 C304 H30F . . 108.9 ?
    C303 C304 H30F . . 108.9 ?
    C302 C304 H30G . . 108.9 ?
    C303 C304 H30G . . 108.9 ?
    H30F C304 H30G . . 107.8 ?
    F104 B100 F101 . . 109.45(19) ?
    F104 B100 F102 . . 109.70(18) ?
    F101 B100 F102 . . 109.70(19) ?
    F104 B100 F103 . . 109.28(19) ?
    F101 B100 F103 . . 109.25(18) ?
    F102 B100 F103 . . 109.45(19) ?
    F201 B200 F202 . . 109.7(2) ?
    F201 B200 F204 . . 109.9(2) ?
    F202 B200 F204 . . 109.25(19) ?
    F201 B200 F203 . . 109.42(19) ?
    F202 B200 F203 . . 109.0(2) ?
    F204 B200 F203 . . 109.52(19) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N201 Fe1 N401 C401 . . . . 18.40(18) ?
    N301 Fe1 N401 C401 . . . . -71.02(18) ?
    N501 Fe1 N401 C401 . . . . -161.73(18) ?
    N601 Fe1 N401 C401 . . . . 108.82(18) ?
    N101 Fe1 N401 C401 . . . .  -17E1(10)
                                         ?
    N201 Fe1 N401 N402 . . . . -160.78(16) ?
    N301 Fe1 N401 N402 . . . . 109.80(15) ?
    N501 Fe1 N401 N402 . . . . 19.09(16) ?
    N601 Fe1 N401 N402 . . . . -70.36(16) ?
    N101 Fe1 N401 N402 . . . . 1E1(9)
                                     ?
    N401 Fe1 N601 C601 . . . . -18.03(18) ?
    N201 Fe1 N601 C601 . . . . 71.57(18) ?
    N301 Fe1 N601 C601 . . . .  13E1(2)
                                       ?
    N501 Fe1 N601 C601 . . . . -108.50(18) ?
    N101 Fe1 N601 C601 . . . . 162.02(18) ?
    N401 Fe1 N601 N602 . . . . 160.76(16) ?
    N201 Fe1 N601 N602 . . . . -109.64(16) ?
    N301 Fe1 N601 N602 . . . .  -6E1(2)
                                       ?
    N501 Fe1 N601 N602 . . . . 70.29(16) ?
    N101 Fe1 N601 N602 . . . . -19.19(16) ?
    N504 N503 N502 N501 . . . . 0.8(2) ?
    C601 N604 N603 N602 . . . . 0.7(2) ?
    C602 N604 N603 N602 . . . . 175.26(17) ?
    C401 N401 N402 N403 . . . . -0.3(2) ?
    Fe1 N401 N402 N403 . . . . 179.02(13) ?
    N502 N503 N504 C501 . . . . -0.3(2) ?
    N502 N503 N504 C502 . . . . -175.15(18) ?
    N503 N502 N501 C501 . . . . -1.0(2) ?
    N503 N502 N501 Fe1 . . . . 178.92(13) ?
    N401 Fe1 N501 C501 . . . . -70.63(19) ?
    N201 Fe1 N501 C501 . . . .  5E1(5)
                                      ?
    N301 Fe1 N501 C501 . . . . -161.22(19) ?
    N601 Fe1 N501 C501 . . . . 18.99(19) ?
    N101 Fe1 N501 C501 . . . . 109.36(19) ?
    N401 Fe1 N501 N502 . . . . 109.42(16) ?
    N201 Fe1 N501 N502 . . . .  -13E1(5)
                                        ?
    N301 Fe1 N501 N502 . . . . 18.82(16) ?
    N601 Fe1 N501 N502 . . . . -160.96(16) ?
    N101 Fe1 N501 N502 . . . . -70.59(16) ?
    C301 N304 N303 N302 . . . . 0.0(2) ?
    C302 N304 N303 N302 . . . . -175.32(17) ?
    N102 N103 N104 C101 . . . . 0.4(2) ?
    N102 N103 N104 C102 . . . . 175.49(17) ?
    N401 Fe1 N101 C101 . . . . -1E1(9)
                                      ?
    N201 Fe1 N101 C101 . . . . 161.56(18) ?
    N301 Fe1 N101 C101 . . . . -109.03(18) ?
    N501 Fe1 N101 C101 . . . . -18.32(18) ?
    N601 Fe1 N101 C101 . . . . 71.13(18) ?
    N401 Fe1 N101 N102 . . . .  17E1(10)
                                        ?
    N201 Fe1 N101 N102 . . . . -18.99(16) ?
    N301 Fe1 N101 N102 . . . . 70.42(16) ?
    N501 Fe1 N101 N102 . . . . 161.14(16) ?
    N601 Fe1 N101 N102 . . . . -109.41(16) ?
    C401 N404 C402 C403 . . . . 125.0(2) ?
    N403 N404 C402 C403 . . . . -60.8(3) ?
    N102 N101 C101 N104 . . . . -0.6(2) ?
    Fe1 N101 C101 N104 . . . . 178.97(13) ?
    N103 N104 C101 N101 . . . . 0.1(2) ?
    C102 N104 C101 N101 . . . . -174.41(18) ?
    N401 Fe1 N301 C301 . . . . -161.18(18) ?
    N201 Fe1 N301 C301 . . . . 109.22(18) ?
    N501 Fe1 N301 C301 . . . . -70.71(18) ?
    N601 Fe1 N301 C301 . . . .  6E1(2)
                                      ?
    N101 Fe1 N301 C301 . . . . 18.77(18) ?
    N401 Fe1 N301 N302 . . . . 18.94(16) ?
    N201 Fe1 N301 N302 . . . . -70.65(15) ?
    N501 Fe1 N301 N302 . . . . 109.42(15) ?
    N601 Fe1 N301 N302 . . . .  -12E1(2)
                                        ?
    N101 Fe1 N301 N302 . . . . -161.11(16) ?
    N401 Fe1 N201 C201 . . . . -108.40(18) ?
    N301 Fe1 N201 C201 . . . . -17.81(18) ?
    N501 Fe1 N201 C201 . . . .  13E1(5)
                                       ?
    N601 Fe1 N201 C201 . . . . 161.97(18) ?
    N101 Fe1 N201 C201 . . . . 71.61(18) ?
    N401 Fe1 N201 N202 . . . . 70.09(15) ?
    N301 Fe1 N201 N202 . . . . 160.68(16) ?
    N501 Fe1 N201 N202 . . . .  -5E1(5)
                                       ?
    N601 Fe1 N201 N202 . . . . -19.54(16) ?
    N101 Fe1 N201 N202 . . . . -109.90(15) ?
    N602 N601 C601 N604 . . . . -0.1(2) ?
    Fe1 N601 C601 N604 . . . . 178.89(14) ?
    N603 N604 C601 N601 . . . . -0.4(2) ?
    C602 N604 C601 N601 . . . . -174.39(19) ?
    N502 N501 C501 N504 . . . . 0.8(2) ?
    Fe1 N501 C501 N504 . . . . -179.12(14) ?
    N503 N504 C501 N501 . . . . -0.4(2) ?
    C502 N504 C501 N501 . . . . 173.90(19) ?
    C201 N204 N203 N202 . . . . 0.2(2) ?
    C202 N204 N203 N202 . . . . 175.34(17) ?
    C301 N304 C302 C304 . . . . 125.0(2) ?
    N303 N304 C302 C304 . . . . -60.8(3) ?
    N604 N603 N602 N601 . . . . -0.7(2) ?
    C601 N601 N602 N603 . . . . 0.5(2) ?
    Fe1 N601 N602 N603 . . . . -178.53(13) ?
    N401 N402 N403 N404 . . . . 0.1(2) ?
    C401 N404 N403 N402 . . . . 0.2(2) ?
    C402 N404 N403 N402 . . . . -175.08(17) ?
    C201 N204 C202 C203 . . . . -125.5(2) ?
    N203 N204 C202 C203 . . . . 60.4(3) ?
    N304 N303 N302 N301 . . . . 0.5(2) ?
    C301 N301 N302 N303 . . . . -0.8(2) ?
    Fe1 N301 N302 N303 . . . . 179.15(13) ?
    N104 N103 N102 N101 . . . . -0.8(2) ?
    C101 N101 N102 N103 . . . . 0.8(2) ?
    Fe1 N101 N102 N103 . . . . -178.72(13) ?
    N403 N404 C401 N401 . . . . -0.4(2) ?
    C402 N404 C401 N401 . . . . 174.34(18) ?
    N402 N401 C401 N404 . . . . 0.5(2) ?
    Fe1 N401 C401 N404 . . . . -178.84(13) ?
    C601 N604 C602 C603 . . . . -125.8(2) ?
    N603 N604 C602 C603 . . . . 60.9(2) ?
    N303 N304 C301 N301 . . . . -0.5(2) ?
    C302 N304 C301 N301 . . . . 174.30(19) ?
    N302 N301 C301 N304 . . . . 0.7(2) ?
    Fe1 N301 C301 N304 . . . . -179.15(14) ?
    N203 N204 C201 N201 . . . . -0.2(2) ?
    C202 N204 C201 N201 . . . . -174.85(18) ?
    N202 N201 C201 N204 . . . . 0.1(2) ?
    Fe1 N201 C201 N204 . . . . 178.84(14) ?
    N404 C402 C403 C404 . . . . -58.5(2) ?
    C501 N504 C502 C503 . . . . 125.1(2) ?
    N503 N504 C502 C503 . . . . -61.2(3) ?
    N204 N203 N202 N201 . . . . -0.1(2) ?
    C201 N201 N202 N203 . . . . 0.0(2) ?
    Fe1 N201 N202 N203 . . . . -178.82(13) ?
    N604 C602 C603 C604 . . . . 59.0(2) ?
    N204 C202 C203 C204 . . . . 58.9(2) ?
    C101 N104 C102 C103 . . . . -125.4(2) ?
    N103 N104 C102 C103 . . . . 60.6(3) ?
    N104 C102 C103 C104 . . . . 58.7(2) ?
    N504 C502 C503 C504 . . . . -58.5(2) ?
    N304 C302 C304 C303 . . . . -58.2(2) ?
data_PTZ_LS-ord_R-3
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2011-09-05
_journal_date_accepted     2011-12-11
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2012
_journal_volume     68
_journal_issue      1
_journal_page_first     40
_journal_page_last     56
_journal_paper_category     FA
_journal_paper_doi     10.1107/S0108768111053298
_journal_coeditor_code     PC5004
_chemical_name_systematic
;
 ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H48 Fe N24, 2(B F4)'
_chemical_formula_sum     'C24 H48 B2 F8 Fe N24'
_chemical_formula_weight     902.33
_chemical_melting_point     ?
_symmetry_cell_setting     'hexagonal'
_symmetry_space_group_name_H-M     'R -3'
_symmetry_space_group_name_Hall     '-R 3'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x-y, z'
    '-x+y, -x, z'
    'x+2/3, y+1/3, z+1/3'
    '-y+2/3, x-y+1/3, z+1/3'
    '-x+y+2/3, -x+1/3, z+1/3'
    'x+1/3, y+2/3, z+2/3'
    '-y+1/3, x-y+2/3, z+2/3'
    '-x+y+1/3, -x+2/3, z+2/3'
    '-x, -y, -z'
    'y, -x+y, -z'
    'x-y, x, -z'
    '-x+2/3, -y+1/3, -z+1/3'
    'y+2/3, -x+y+1/3, -z+1/3'
    'x-y+2/3, x+1/3, -z+1/3'
    '-x+1/3, -y+2/3, -z+2/3'
    'y+1/3, -x+y+2/3, -z+2/3'
    'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a     10.7023(2)
_cell_length_b     10.7023(2)
_cell_length_c     32.0931(15)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     3183.44(17)
_cell_formula_units_Z     3
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     84.0(10)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'violet'
_exptl_crystal_size_max     0.61
_exptl_crystal_size_mid     0.53
_exptl_crystal_size_min     0.14
_exptl_crystal_density_diffrn     1.412
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1404
_exptl_absorpt_coefficient_mu     0.442
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min     0.7742
_exptl_absorpt_correction_T_max     0.9407
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     84.0(10)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
;
Oxford Diffraction Diffractometer with Sapphire3 detector
;
_diffrn_measurement_method     'ω - scan'
_diffrn_detector_area_resol_mean     16.0328
_diffrn_reflns_number     6536
_diffrn_reflns_av_R_equivalents     0.0111
_diffrn_reflns_av_sigmaI/netI     0.0062
_diffrn_reflns_theta_min     3.36
_diffrn_reflns_theta_max     24.98
_diffrn_reflns_theta_full     24.98
_diffrn_measured_fraction_theta_max     0.877
_diffrn_measured_fraction_theta_full     0.877
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -28
_diffrn_reflns_limit_l_max     26
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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.
;
_reflns_number_total     1105
_reflns_number_gt     1099
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0254
_refine_ls_R_factor_gt     0.0253
_refine_ls_wR_factor_gt     0.0664
_refine_ls_wR_factor_ref     0.0665
_refine_ls_goodness_of_fit_ref     0.965
_refine_ls_restrained_S_all     0.965
_refine_ls_number_reflns     1105
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0368P)²+7.1948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.245
_refine_diff_density_min     -0.247
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'B' 'B' 0.0013 0.0007
                         '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'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Fe Fe1 0.0000 1.0000 0.0000 0.00906(16) Uani d S 1 6 . .
    N N1 0.04844(11) 0.87760(12) 0.03551(4) 0.0115(3) Uani d . 1 1 . .
    N N2 0.16484(12) 0.93107(12) 0.06167(4) 0.0161(3) Uani d . 1 1 . .
    N N3 0.16950(12) 0.82575(12) 0.08001(4) 0.0173(3) Uani d . 1 1 . .
    N N4 0.05541(12) 0.70258(12) 0.06607(4) 0.0126(3) Uani d . 1 1 . .
    C C1 -0.01721(14) 0.73544(14) 0.03917(5) 0.0119(3) Uani d . 1 1 . .
    H H1 -0.1023 0.6683 0.0249 0.014 Uiso calc R 1 1 . .
    C C2 0.03365(16) 0.56000(15) 0.07827(5) 0.0167(4) Uani d . 1 1 . .
    H H2A 0.1172 0.5516 0.0688 0.020 Uiso calc R 1 1 . .
    H H2B -0.0537 0.4836 0.0643 0.020 Uiso calc R 1 1 . .
    C C3 0.01692(17) 0.53692(16) 0.12481(5) 0.0202(4) Uani d . 1 1 . .
    H H3A 0.0028 0.4403 0.1313 0.024 Uiso calc R 1 1 . .
    H H3B 0.1071 0.6095 0.1386 0.024 Uiso calc R 1 1 . .
    C C4 -0.10880(18) 0.54811(18) 0.14268(6) 0.0272(4) Uani d . 1 1 . .
    H H4A -0.0908 0.6467 0.1390 0.041 Uiso calc R 1 1 . .
    H H4B -0.1188 0.5245 0.1724 0.041 Uiso calc R 1 1 . .
    H H4C -0.1978 0.4804 0.1281 0.041 Uiso calc R 1 1 . .
    B B1 0.6667 0.3333 0.01567(11) 0.0154(7) Uani d S 1 3 . .
    F F1 0.6667 0.3333 0.05870(6) 0.0344(5) Uani d S 1 3 . .
    F F2 0.76145(10) 0.29031(11) 0.00127(3) 0.0317(3) Uani d . 1 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 N1 11_455 1.9907(12) ?
    Fe1 N1 12_665 1.9907(12) ?
    Fe1 N1 2_675 1.9907(12) ?
    Fe1 N1 10_575 1.9907(12) ?
    Fe1 N1 . 1.9907(12) ?
    Fe1 N1 3_465 1.9907(12) ?
    N1 C1 . 1.3241(18) ?
    N1 N2 . 1.3679(17) ?
    N2 N3 . 1.2944(17) ?
    N3 N4 . 1.3487(16) ?
    N4 C1 . 1.3215(19) ?
    N4 C2 . 1.4768(17) ?
    C1 H1 . 0.9500 ?
    C2 C3 . 1.510(3) ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    C3 C4 . 1.521(2) ?
    C3 H3A . 0.9900 ?
    C3 H3B . 0.9900 ?
    C4 H4A . 0.9800 ?
    C4 H4B . 0.9800 ?
    C4 H4C . 0.9800 ?
    B1 F1 . 1.381(4) ?
    B1 F2 . 1.3863(14) ?
    B1 F2 3_665 1.3863(14) ?
    B1 F2 2_655 1.3863(14) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 Fe1 N1 11_455 12_665 90.48(5) ?
    N1 Fe1 N1 11_455 2_675 180.00(6) ?
    N1 Fe1 N1 12_665 2_675 89.52(5) ?
    N1 Fe1 N1 11_455 10_575 90.48(5) ?
    N1 Fe1 N1 12_665 10_575 90.48(5) ?
    N1 Fe1 N1 2_675 10_575 89.52(5) ?
    N1 Fe1 N1 11_455 . 89.52(5) ?
    N1 Fe1 N1 12_665 . 89.52(5) ?
    N1 Fe1 N1 2_675 . 90.48(5) ?
    N1 Fe1 N1 10_575 . 180.00(6) ?
    N1 Fe1 N1 11_455 3_465 89.52(5) ?
    N1 Fe1 N1 12_665 3_465 180.00(6) ?
    N1 Fe1 N1 2_675 3_465 90.48(5) ?
    N1 Fe1 N1 10_575 3_465 89.52(5) ?
    N1 Fe1 N1 . 3_465 90.48(5) ?
    C1 N1 N2 . . 105.98(11) ?
    C1 N1 Fe1 . . 130.07(10) ?
    N2 N1 Fe1 . . 123.94(9) ?
    N3 N2 N1 . . 109.77(11) ?
    N2 N3 N4 . . 106.86(11) ?
    C1 N4 N3 . . 108.78(11) ?
    C1 N4 C2 . . 129.67(12) ?
    N3 N4 C2 . . 121.33(12) ?
    N4 C1 N1 . . 108.60(12) ?
    N4 C1 H1 . . 125.7 ?
    N1 C1 H1 . . 125.7 ?
    N4 C2 C3 . . 112.08(12) ?
    N4 C2 H2A . . 109.2 ?
    C3 C2 H2A . . 109.2 ?
    N4 C2 H2B . . 109.2 ?
    C3 C2 H2B . . 109.2 ?
    H2A C2 H2B . . 107.9 ?
    C4 C3 C2 . . 113.40(13) ?
    C4 C3 H3A . . 108.9 ?
    C2 C3 H3A . . 108.9 ?
    C4 C3 H3B . . 108.9 ?
    C2 C3 H3B . . 108.9 ?
    H3A C3 H3B . . 107.7 ?
    C3 C4 H4A . . 109.5 ?
    C3 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 109.5 ?
    C3 C4 H4C . . 109.5 ?
    H4A C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    F1 B1 F2 . . 109.47(14) ?
    F1 B1 F2 . 3_665 109.47(14) ?
    F2 B1 F2 . 3_665 109.47(14) ?
    F1 B1 F2 . 2_655 109.47(14) ?
    F2 B1 F2 . 2_655 109.47(14) ?
    F2 B1 F2 3_665 2_655 109.47(14) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 Fe1 N1 C1 11_455 . . . -18.27(12) ?
    N1 Fe1 N1 C1 12_665 . . . -108.75(15) ?
    N1 Fe1 N1 C1 2_675 . . . 161.73(12) ?
    N1 Fe1 N1 C1 10_575 . . . 94(3) ?
    N1 Fe1 N1 C1 3_465 . . . 71.25(15) ?
    N1 Fe1 N1 N2 11_455 . . . 160.84(12) ?
    N1 Fe1 N1 N2 12_665 . . . 70.36(9) ?
    N1 Fe1 N1 N2 2_675 . . . -19.16(12) ?
    N1 Fe1 N1 N2 10_575 . . . -87(2) ?
    N1 Fe1 N1 N2 3_465 . . . -109.64(9) ?
    C1 N1 N2 N3 . . . . 0.41(16) ?
    Fe1 N1 N2 N3 . . . . -178.88(9) ?
    N1 N2 N3 N4 . . . . -0.32(16) ?
    N2 N3 N4 C1 . . . . 0.11(16) ?
    N2 N3 N4 C2 . . . . 175.29(12) ?
    N3 N4 C1 N1 . . . . 0.15(16) ?
    C2 N4 C1 N1 . . . . -174.50(13) ?
    N2 N1 C1 N4 . . . . -0.34(15) ?
    Fe1 N1 C1 N4 . . . . 178.90(10) ?
    C1 N4 C2 C3 . . . . -125.31(16) ?
    N3 N4 C2 C3 . . . . 60.62(17) ?
    N4 C2 C3 C4 . . . . 58.69(17) ?
