# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               ?
_journal_coden_cambridge         ?
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       dstephan@chem.utoronto.ca
_publ_contact_author_name        'Douglas Stephan'
loop_
_publ_author_name
'Louisa Stanlake'
'Douglas Stephan'

data_ls010_0m
_database_code_depnum_ccdc_archive 'CCDC 818402'
#TrackingRef '- ls010_0m.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H43 B F20 Fe2 N2 Zn'
_chemical_formula_weight         1467.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.8817(6)
_cell_length_b                   15.2658(7)
_cell_length_c                   17.4986(8)
_cell_angle_alpha                75.639(2)
_cell_angle_beta                 68.973(2)
_cell_angle_gamma                68.653(2)
_cell_volume                     2964.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1476
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7547
_exptl_absorpt_correction_T_max  0.7892
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79163
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         32.39
_reflns_number_total             21171
_reflns_number_gt                15941
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.9318P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    fixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21171
_refine_ls_number_parameters     901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.519826(15) 0.338713(14) 0.265532(11) 0.02332(5) Uani 1 1 d . . .
Fe1 Fe 0.34109(2) 0.274341(17) 0.497583(13) 0.02395(5) Uani 1 1 d . . .
Fe2 Fe 0.65412(2) 0.235926(19) 0.040675(15) 0.03125(6) Uani 1 1 d . . .
B1 B 0.70162(14) 0.02795(12) 0.73696(10) 0.0206(3) Uani 1 1 d . . .
F1 F 0.54540(9) -0.04674(7) 0.70942(6) 0.0300(2) Uani 1 1 d . . .
F2 F 0.31550(10) 0.02808(9) 0.73350(7) 0.0419(3) Uani 1 1 d . . .
F3 F 0.19932(9) 0.20054(10) 0.78939(8) 0.0476(3) Uani 1 1 d . . .
F4 F 0.31965(10) 0.29393(8) 0.82156(7) 0.0405(3) Uani 1 1 d . . .
F5 F 0.54731(9) 0.21801(7) 0.80281(6) 0.0310(2) Uani 1 1 d . . .
F6 F 0.69938(10) 0.20987(7) 0.63670(6) 0.0347(2) Uani 1 1 d . . .
F7 F 0.82933(13) 0.31942(9) 0.61987(9) 0.0568(4) Uani 1 1 d . . .
F8 F 0.97923(12) 0.26937(11) 0.71204(10) 0.0645(4) Uani 1 1 d . . .
F9 F 0.99973(11) 0.10369(11) 0.81846(9) 0.0551(4) Uani 1 1 d . . .
F10 F 0.87651(9) -0.00774(8) 0.83384(7) 0.0353(2) Uani 1 1 d . . .
F11 F 0.63375(9) 0.04730(8) 0.90832(6) 0.0321(2) Uani 1 1 d . . .
F12 F 0.62601(11) -0.08700(10) 1.03825(6) 0.0467(3) Uani 1 1 d . . .
F13 F 0.68994(13) -0.27321(10) 1.01708(8) 0.0534(3) Uani 1 1 d . . .
F14 F 0.76057(13) -0.31973(8) 0.86246(8) 0.0497(3) Uani 1 1 d . . .
F15 F 0.76527(10) -0.18718(7) 0.73196(6) 0.0338(2) Uani 1 1 d . . .
F16 F 0.61468(8) 0.09342(7) 0.58328(6) 0.0290(2) Uani 1 1 d . . .
F17 F 0.73379(10) 0.04743(9) 0.43582(6) 0.0386(3) Uani 1 1 d . . .
F18 F 0.95542(10) -0.07579(9) 0.40475(7) 0.0432(3) Uani 1 1 d . . .
F19 F 1.05442(9) -0.15088(8) 0.53073(7) 0.0406(3) Uani 1 1 d . . .
F20 F 0.93770(8) -0.10054(7) 0.68124(6) 0.0303(2) Uani 1 1 d . . .
N1 N 0.67711(11) 0.24647(9) 0.20989(8) 0.0219(2) Uani 1 1 d . . .
N2 N 0.56410(11) 0.32111(9) 0.37192(7) 0.0206(2) Uani 1 1 d . . .
C1 C 0.3873(2) 0.15600(17) 0.44344(14) 0.0463(5) Uani 1 1 d . . .
H1A H 0.4614 0.1321 0.3992 0.056 Uiso 1 1 calc R . .
C2 C 0.2821(2) 0.22034(18) 0.43074(13) 0.0481(6) Uani 1 1 d . . .
H2A H 0.2687 0.2500 0.3760 0.058 Uiso 1 1 calc R . .
C3 C 0.19873(18) 0.23553(17) 0.50903(14) 0.0438(5) Uani 1 1 d . . .
H3A H 0.1162 0.2777 0.5195 0.053 Uiso 1 1 calc R . .
C4 C 0.25331(18) 0.17985(15) 0.56983(12) 0.0377(4) Uani 1 1 d . . .
H4A H 0.2159 0.1763 0.6310 0.045 Uiso 1 1 calc R . .
C5 C 0.36983(19) 0.13054(14) 0.52958(14) 0.0394(4) Uani 1 1 d . . .
H5A H 0.4291 0.0857 0.5570 0.047 Uiso 1 1 calc R . .
C6 C 0.46048(14) 0.30340(12) 0.53027(9) 0.0250(3) Uani 1 1 d . . .
H6A H 0.5247 0.2558 0.5515 0.030 Uiso 1 1 calc R . .
C7 C 0.34535(16) 0.34733(13) 0.57879(10) 0.0308(3) Uani 1 1 d . . .
H7A H 0.3144 0.3353 0.6403 0.037 Uiso 1 1 calc R . .
C8 C 0.28129(16) 0.41041(13) 0.52497(11) 0.0342(4) Uani 1 1 d . . .
H8A H 0.1976 0.4499 0.5422 0.041 Uiso 1 1 calc R . .
C9 C 0.35595(14) 0.40612(12) 0.44239(10) 0.0286(3) Uani 1 1 d . . .
H9A H 0.3341 0.4421 0.3915 0.034 Uiso 1 1 calc R . .
C10 C 0.46793(13) 0.34066(11) 0.44490(9) 0.0220(3) Uani 1 1 d . . .
C11 C 0.70454(15) 0.31007(14) 0.44308(10) 0.0310(4) Uani 1 1 d . . .
H11A H 0.6349 0.3234 0.4909 0.046 Uiso 1 1 calc R . .
H11B H 0.7411 0.3604 0.4290 0.046 Uiso 1 1 calc R . .
H11C H 0.7600 0.2490 0.4564 0.046 Uiso 1 1 calc R . .
C12 C 0.67022(13) 0.30596(11) 0.37067(9) 0.0217(3) Uani 1 1 d . . .
C13 C 0.77106(13) 0.28561(11) 0.29104(9) 0.0216(3) Uani 1 1 d . . .
H13A H 0.8420 0.2495 0.3095 0.026 Uiso 1 1 calc R . .
C14 C 0.75947(12) 0.21869(11) 0.24429(9) 0.0209(3) Uani 1 1 d . . .
C15 C 0.84297(14) 0.11913(11) 0.24675(10) 0.0263(3) Uani 1 1 d . . .
H15A H 0.8283 0.0826 0.2151 0.039 Uiso 1 1 calc R . .
H15B H 0.8314 0.0886 0.3042 0.039 Uiso 1 1 calc R . .
H15C H 0.9234 0.1216 0.2226 0.039 Uiso 1 1 calc R . .
C16 C 0.7537(5) 0.2924(4) -0.0721(3) 0.0421(12) Uani 0.50 1 d P . .
C16A C 0.5684(12) 0.2855(6) -0.0497(6) 0.055(2) Uani 0.50 1 d P . .
C17 C 0.6634(9) 0.2706(6) -0.0809(5) 0.0340(18) Uani 0.50 1 d P . .
C17A C 0.6884(11) 0.2736(10) -0.0839(7) 0.081(5) Uani 0.50 1 d P . .
C18 C 0.5566(5) 0.3148(6) -0.0331(4) 0.0418(15) Uani 0.50 1 d P . .
C18A C 0.7025(10) 0.3430(9) -0.0403(7) 0.090(5) Uani 0.50 1 d P . .
C19 C 0.5751(8) 0.3726(7) 0.0105(5) 0.044(2) Uani 0.50 1 d P . .
C19A C 0.5946(12) 0.3844(8) 0.0153(7) 0.052(3) Uani 0.50 1 d P . .
C20 C 0.7037(7) 0.3582(6) -0.0148(4) 0.0406(14) Uani 0.50 1 d P . .
C20A C 0.5133(5) 0.3491(4) 0.0077(3) 0.0426(10) Uani 0.50 1 d P . .
C21 C 0.77604(17) 0.14133(14) 0.09412(12) 0.0360(4) Uani 1 1 d . . .
H21A H 0.8588 0.1402 0.0806 0.043 Uiso 1 1 calc R . .
C22 C 0.7341(2) 0.09315(14) 0.05699(13) 0.0411(4) Uani 1 1 d . . .
H22A H 0.7827 0.0528 0.0119 0.049 Uiso 1 1 calc R . .
C23 C 0.61214(19) 0.11319(13) 0.09355(12) 0.0368(4) Uani 1 1 d . . .
H23A H 0.5600 0.0895 0.0785 0.044 Uiso 1 1 calc R . .
C24 C 0.57546(16) 0.17440(12) 0.15389(11) 0.0286(3) Uani 1 1 d . . .
H24A H 0.4938 0.2006 0.1893 0.034 Uiso 1 1 calc R . .
C25 C 0.67771(14) 0.18952(11) 0.15598(10) 0.0248(3) Uani 1 1 d . . .
C30 C 0.79705(13) 0.38216(11) 0.23540(10) 0.0234(3) Uani 1 1 d . . .
C31 C 0.67806(14) 0.45792(11) 0.24077(10) 0.0245(3) Uani 1 1 d . . .
C32 C 0.62190(15) 0.51130(12) 0.30690(11) 0.0287(3) Uani 1 1 d . . .
H32A H 0.6612 0.5043 0.3458 0.034 Uiso 1 1 calc R . .
C33 C 0.51065(16) 0.57380(13) 0.31669(12) 0.0333(4) Uani 1 1 d . . .
H33A H 0.4744 0.6091 0.3621 0.040 Uiso 1 1 calc R . .
C34 C 0.45123(16) 0.58547(13) 0.26071(13) 0.0374(4) Uani 1 1 d . . .
H34A H 0.3748 0.6288 0.2674 0.045 Uiso 1 1 calc R . .
C35 C 0.50419(16) 0.53374(13) 0.19558(12) 0.0348(4) Uani 1 1 d . . .
H35A H 0.4644 0.5418 0.1567 0.042 Uiso 1 1 calc R . .
C36 C 0.61627(15) 0.46926(12) 0.18598(10) 0.0278(3) Uani 1 1 d . . .
H36A H 0.6649 0.4606 0.1276 0.033 Uiso 1 1 calc R . .
C37 C 0.87237(14) 0.36514(13) 0.14597(10) 0.0288(3) Uani 1 1 d . . .
C38 C 0.86297(18) 0.43652(16) 0.07899(12) 0.0398(4) Uani 1 1 d . . .
H38A H 0.8065 0.4968 0.0879 0.048 Uiso 1 1 calc R . .
C39 C 0.9354(2) 0.4208(2) -0.00118(13) 0.0522(6) Uani 1 1 d . . .
H39A H 0.9278 0.4705 -0.0459 0.063 Uiso 1 1 calc R . .
C40 C 1.0176(2) 0.3339(2) -0.01575(14) 0.0553(6) Uani 1 1 d . . .
H40A H 1.0639 0.3220 -0.0705 0.066 Uiso 1 1 calc R . .
C41 C 1.03155(17) 0.26423(18) 0.05046(14) 0.0468(5) Uani 1 1 d . . .
H41A H 1.0895 0.2047 0.0412 0.056 Uiso 1 1 calc R . .
C42 C 0.96206(15) 0.28002(15) 0.13052(13) 0.0360(4) Uani 1 1 d . . .
H42A H 0.9757 0.2322 0.1754 0.043 Uiso 1 1 calc R . .
C43 C 0.87484(14) 0.41570(12) 0.26578(10) 0.0276(3) Uani 1 1 d . . .
C44 C 0.95644(16) 0.35494(14) 0.30516(13) 0.0352(4) Uani 1 1 d . . .
H44A H 0.9630 0.2893 0.3183 0.042 Uiso 1 1 calc R . .
C45 C 1.02881(18) 0.38868(16) 0.32574(15) 0.0448(5) Uani 1 1 d . . .
H45A H 1.0815 0.3465 0.3548 0.054 Uiso 1 1 calc R . .
C46 C 1.02413(18) 0.48358(16) 0.30390(16) 0.0472(5) Uani 1 1 d . . .
H46A H 1.0737 0.5065 0.3176 0.057 Uiso 1 1 calc R . .
C47 C 0.94563(17) 0.54498(15) 0.26154(14) 0.0408(4) Uani 1 1 d . . .
H47A H 0.9426 0.6098 0.2453 0.049 Uiso 1 1 calc R . .
C48 C 0.87257(16) 0.51115(14) 0.24329(13) 0.0353(4) Uani 1 1 d . . .
H48A H 0.8193 0.5536 0.2147 0.042 Uiso 1 1 calc R . .
C49 C 0.37143(15) 0.37641(16) 0.24117(11) 0.0356(4) Uani 1 1 d . . .
H49A H 0.3310 0.3288 0.2701 0.053 Uiso 1 1 calc R . .
H49B H 0.3863 0.3813 0.1815 0.053 Uiso 1 1 calc R . .
H49C H 0.3226 0.4381 0.2597 0.053 Uiso 1 1 calc R . .
C51 C 0.56006(13) 0.08258(11) 0.75212(8) 0.0210(3) Uani 1 1 d . . .
C52 C 0.49261(14) 0.03794(12) 0.73839(9) 0.0246(3) Uani 1 1 d . . .
C53 C 0.37370(15) 0.07506(13) 0.75023(10) 0.0298(3) Uani 1 1 d . . .
C54 C 0.31538(14) 0.16197(14) 0.77782(10) 0.0322(4) Uani 1 1 d . . .
C55 C 0.37643(15) 0.20914(12) 0.79387(9) 0.0288(3) Uani 1 1 d . . .
C56 C 0.49571(14) 0.16834(12) 0.78202(9) 0.0237(3) Uani 1 1 d . . .
C57 C 0.77666(13) 0.09619(12) 0.73769(10) 0.0245(3) Uani 1 1 d . . .
C58 C 0.77208(15) 0.18050(12) 0.68409(10) 0.0294(3) Uani 1 1 d . . .
C59 C 0.83844(17) 0.23875(14) 0.67454(13) 0.0394(4) Uani 1 1 d . . .
C60 C 0.91424(17) 0.21381(16) 0.72040(14) 0.0427(5) Uani 1 1 d . . .
C61 C 0.92472(15) 0.13081(16) 0.77310(13) 0.0390(5) Uani 1 1 d . . .
C62 C 0.85728(14) 0.07356(13) 0.78095(11) 0.0299(3) Uani 1 1 d . . .
C63 C 0.70342(13) -0.06186(12) 0.81230(9) 0.0229(3) Uani 1 1 d . . .
C64 C 0.66516(14) -0.04286(13) 0.89358(10) 0.0268(3) Uani 1 1 d . . .
C65 C 0.65974(16) -0.11140(15) 0.96191(10) 0.0340(4) Uani 1 1 d . . .
C66 C 0.69162(17) -0.20501(15) 0.95174(11) 0.0375(4) Uani 1 1 d . . .
C67 C 0.72793(17) -0.22861(13) 0.87346(12) 0.0343(4) Uani 1 1 d . . .
C68 C 0.73121(15) -0.15704(12) 0.80617(10) 0.0271(3) Uani 1 1 d . . .
C69 C 0.76722(13) -0.00384(10) 0.64318(9) 0.0203(3) Uani 1 1 d . . .
C70 C 0.72300(13) 0.03131(11) 0.57614(9) 0.0227(3) Uani 1 1 d . . .
C71 C 0.78376(15) 0.00812(12) 0.49706(9) 0.0273(3) Uani 1 1 d . . .
C72 C 0.89541(15) -0.05357(13) 0.48129(10) 0.0299(3) Uani 1 1 d . . .
C73 C 0.94442(14) -0.09032(12) 0.54474(11) 0.0278(3) Uani 1 1 d . . .
C74 C 0.88136(13) -0.06381(11) 0.62246(9) 0.0234(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.01992(8) 0.02882(10) 0.02245(8) -0.00487(7) -0.00876(6) -0.00545(7)
Fe1 0.02463(11) 0.02838(12) 0.02138(10) -0.00402(8) -0.00674(8) -0.01060(9)
Fe2 0.04549(15) 0.02948(13) 0.02651(11) -0.00461(9) -0.01546(10) -0.01490(11)
B1 0.0222(7) 0.0218(8) 0.0203(7) -0.0038(6) -0.0063(6) -0.0088(6)
F1 0.0336(5) 0.0289(5) 0.0341(5) -0.0067(4) -0.0106(4) -0.0149(4)
F2 0.0374(6) 0.0513(7) 0.0506(7) 0.0038(5) -0.0232(5) -0.0258(5)
F3 0.0224(5) 0.0595(8) 0.0511(7) -0.0015(6) -0.0124(5) -0.0040(5)
F4 0.0369(6) 0.0340(6) 0.0368(6) -0.0114(5) -0.0056(4) 0.0038(5)
F5 0.0345(5) 0.0285(5) 0.0331(5) -0.0122(4) -0.0078(4) -0.0099(4)
F6 0.0431(6) 0.0284(5) 0.0309(5) 0.0004(4) -0.0081(4) -0.0145(5)
F7 0.0618(8) 0.0365(7) 0.0655(9) -0.0078(6) 0.0044(7) -0.0298(6)
F8 0.0476(7) 0.0654(9) 0.0946(11) -0.0386(8) 0.0050(7) -0.0405(7)
F9 0.0339(6) 0.0738(9) 0.0770(9) -0.0351(8) -0.0182(6) -0.0200(6)
F10 0.0279(5) 0.0434(6) 0.0409(6) -0.0100(5) -0.0158(4) -0.0098(5)
F11 0.0333(5) 0.0374(6) 0.0260(5) -0.0103(4) -0.0080(4) -0.0082(4)
F12 0.0524(7) 0.0674(8) 0.0201(5) -0.0001(5) -0.0101(5) -0.0224(6)
F13 0.0713(9) 0.0606(8) 0.0401(6) 0.0264(6) -0.0324(6) -0.0394(7)
F14 0.0804(9) 0.0303(6) 0.0557(7) 0.0118(5) -0.0398(7) -0.0285(6)
F15 0.0536(6) 0.0249(5) 0.0312(5) -0.0025(4) -0.0181(5) -0.0167(5)
F16 0.0259(4) 0.0315(5) 0.0244(4) -0.0017(4) -0.0092(4) -0.0027(4)
F17 0.0466(6) 0.0487(7) 0.0207(4) -0.0002(4) -0.0118(4) -0.0158(5)
F18 0.0429(6) 0.0529(7) 0.0270(5) -0.0175(5) 0.0058(4) -0.0148(5)
F19 0.0251(5) 0.0378(6) 0.0488(6) -0.0163(5) -0.0014(4) -0.0009(4)
F20 0.0274(5) 0.0297(5) 0.0362(5) -0.0050(4) -0.0161(4) -0.0045(4)
N1 0.0222(6) 0.0229(6) 0.0236(6) -0.0053(5) -0.0084(5) -0.0072(5)
N2 0.0215(6) 0.0206(6) 0.0207(5) -0.0033(4) -0.0070(4) -0.0065(5)
C1 0.0545(12) 0.0513(13) 0.0455(11) -0.0235(10) -0.0015(9) -0.0320(11)
C2 0.0682(14) 0.0665(15) 0.0350(9) 0.0047(9) -0.0253(10) -0.0471(13)
C3 0.0363(10) 0.0540(13) 0.0505(11) 0.0021(10) -0.0179(9) -0.0254(9)
C4 0.0434(10) 0.0447(11) 0.0327(8) 0.0002(8) -0.0098(7) -0.0272(9)
C5 0.0446(10) 0.0312(10) 0.0521(11) -0.0045(8) -0.0201(9) -0.0177(8)
C6 0.0311(8) 0.0263(8) 0.0226(6) -0.0041(6) -0.0096(6) -0.0123(6)
C7 0.0375(9) 0.0324(9) 0.0239(7) -0.0099(6) -0.0031(6) -0.0141(7)
C8 0.0318(8) 0.0286(9) 0.0341(8) -0.0095(7) -0.0027(7) -0.0036(7)
C9 0.0266(7) 0.0255(8) 0.0285(7) -0.0028(6) -0.0065(6) -0.0044(6)
C10 0.0228(6) 0.0223(7) 0.0218(6) -0.0051(5) -0.0064(5) -0.0067(6)
C11 0.0288(8) 0.0454(10) 0.0253(7) -0.0080(7) -0.0102(6) -0.0145(7)
C12 0.0239(7) 0.0211(7) 0.0226(6) -0.0026(5) -0.0093(5) -0.0075(6)
C13 0.0202(6) 0.0228(7) 0.0245(6) -0.0051(5) -0.0102(5) -0.0050(5)
C14 0.0194(6) 0.0217(7) 0.0223(6) -0.0047(5) -0.0051(5) -0.0068(5)
C15 0.0255(7) 0.0228(8) 0.0327(8) -0.0048(6) -0.0125(6) -0.0053(6)
C16 0.046(3) 0.056(3) 0.0254(18) -0.0085(19) -0.0018(18) -0.024(2)
C16A 0.099(6) 0.037(4) 0.037(3) -0.004(2) -0.038(3) -0.012(3)
C17 0.050(5) 0.040(3) 0.021(3) -0.006(2) -0.014(3) -0.020(3)
C17A 0.044(5) 0.092(8) 0.041(4) 0.022(4) 0.010(3) 0.012(4)
C18 0.031(3) 0.054(5) 0.034(4) 0.013(3) -0.012(2) -0.016(3)
C18A 0.093(8) 0.111(10) 0.103(9) 0.077(7) -0.076(8) -0.088(8)
C19 0.058(5) 0.031(3) 0.022(2) -0.0031(19) 0.001(3) -0.006(3)
C19A 0.093(6) 0.031(3) 0.058(4) 0.012(2) -0.054(4) -0.031(3)
C20 0.062(4) 0.047(3) 0.029(2) -0.0004(19) -0.020(2) -0.031(3)
C20A 0.052(3) 0.037(2) 0.036(2) 0.005(2) -0.022(2) -0.007(2)
C21 0.0349(9) 0.0399(10) 0.0369(9) -0.0179(8) -0.0138(7) -0.0041(8)
C22 0.0527(12) 0.0333(10) 0.0432(10) -0.0155(8) -0.0237(9) -0.0036(9)
C23 0.0558(12) 0.0281(9) 0.0409(9) -0.0026(7) -0.0275(9) -0.0173(8)
C24 0.0362(8) 0.0264(8) 0.0324(8) -0.0007(6) -0.0175(7) -0.0147(7)
C25 0.0274(7) 0.0235(8) 0.0279(7) -0.0056(6) -0.0126(6) -0.0070(6)
C30 0.0214(6) 0.0231(7) 0.0278(7) -0.0057(6) -0.0080(5) -0.0070(6)
C31 0.0236(7) 0.0230(7) 0.0272(7) -0.0015(6) -0.0085(6) -0.0076(6)
C32 0.0289(8) 0.0256(8) 0.0331(8) -0.0059(6) -0.0091(6) -0.0088(6)
C33 0.0306(8) 0.0241(8) 0.0423(9) -0.0096(7) -0.0054(7) -0.0070(7)
C34 0.0264(8) 0.0250(9) 0.0575(12) -0.0046(8) -0.0141(8) -0.0030(7)
C35 0.0321(8) 0.0277(9) 0.0458(10) 0.0033(7) -0.0203(8) -0.0074(7)
C36 0.0284(8) 0.0265(8) 0.0298(7) -0.0001(6) -0.0119(6) -0.0093(6)
C37 0.0241(7) 0.0352(9) 0.0303(8) -0.0093(7) -0.0028(6) -0.0148(7)
C38 0.0402(10) 0.0466(12) 0.0322(9) -0.0027(8) -0.0044(7) -0.0209(9)
C39 0.0502(12) 0.0753(17) 0.0315(9) -0.0037(10) -0.0017(9) -0.0321(12)
C40 0.0406(11) 0.0893(19) 0.0393(11) -0.0266(12) 0.0085(9) -0.0318(12)
C41 0.0291(9) 0.0626(14) 0.0506(12) -0.0281(11) 0.0028(8) -0.0170(9)
C42 0.0253(8) 0.0404(10) 0.0440(10) -0.0152(8) -0.0029(7) -0.0129(7)
C43 0.0227(7) 0.0304(8) 0.0331(8) -0.0096(6) -0.0077(6) -0.0091(6)
C44 0.0287(8) 0.0318(9) 0.0517(11) -0.0102(8) -0.0180(8) -0.0075(7)
C45 0.0360(10) 0.0419(11) 0.0689(14) -0.0151(10) -0.0310(10) -0.0056(9)
C46 0.0339(10) 0.0484(12) 0.0749(15) -0.0228(11) -0.0213(10) -0.0156(9)
C47 0.0326(9) 0.0329(10) 0.0634(13) -0.0139(9) -0.0117(9) -0.0150(8)
C48 0.0311(8) 0.0322(9) 0.0467(10) -0.0060(8) -0.0126(7) -0.0129(7)
C49 0.0250(8) 0.0533(12) 0.0292(8) -0.0048(8) -0.0110(6) -0.0104(8)
C51 0.0229(6) 0.0225(7) 0.0175(6) -0.0017(5) -0.0050(5) -0.0085(6)
C52 0.0274(7) 0.0266(8) 0.0220(6) -0.0001(6) -0.0079(5) -0.0125(6)
C53 0.0285(8) 0.0384(10) 0.0275(7) 0.0042(7) -0.0124(6) -0.0176(7)
C54 0.0207(7) 0.0418(10) 0.0266(7) 0.0034(7) -0.0070(6) -0.0062(7)
C55 0.0277(7) 0.0296(9) 0.0204(6) -0.0017(6) -0.0048(6) -0.0021(6)
C56 0.0256(7) 0.0252(8) 0.0202(6) -0.0022(5) -0.0061(5) -0.0089(6)
C57 0.0220(7) 0.0270(8) 0.0261(7) -0.0102(6) -0.0017(5) -0.0103(6)
C58 0.0293(8) 0.0273(8) 0.0306(8) -0.0099(6) 0.0005(6) -0.0128(7)
C59 0.0379(10) 0.0317(10) 0.0441(10) -0.0147(8) 0.0086(8) -0.0196(8)
C60 0.0312(9) 0.0444(12) 0.0591(12) -0.0298(10) 0.0068(8) -0.0239(8)
C61 0.0234(8) 0.0534(12) 0.0498(11) -0.0303(10) -0.0018(7) -0.0160(8)
C62 0.0237(7) 0.0368(9) 0.0339(8) -0.0161(7) -0.0035(6) -0.0121(7)
C63 0.0223(6) 0.0276(8) 0.0222(6) -0.0009(6) -0.0088(5) -0.0111(6)
C64 0.0256(7) 0.0351(9) 0.0236(7) -0.0022(6) -0.0096(6) -0.0124(7)
C65 0.0323(8) 0.0518(12) 0.0219(7) 0.0025(7) -0.0107(6) -0.0197(8)
C66 0.0416(10) 0.0460(11) 0.0314(8) 0.0159(8) -0.0207(7) -0.0248(9)
C67 0.0443(10) 0.0305(9) 0.0387(9) 0.0092(7) -0.0240(8) -0.0210(8)
C68 0.0331(8) 0.0292(8) 0.0268(7) 0.0011(6) -0.0147(6) -0.0158(7)
C69 0.0215(6) 0.0189(7) 0.0218(6) -0.0030(5) -0.0053(5) -0.0085(5)
C70 0.0231(7) 0.0216(7) 0.0220(6) -0.0023(5) -0.0054(5) -0.0069(6)
C71 0.0331(8) 0.0307(8) 0.0202(6) -0.0015(6) -0.0068(6) -0.0145(7)
C72 0.0325(8) 0.0321(9) 0.0231(7) -0.0097(6) 0.0024(6) -0.0142(7)
C73 0.0221(7) 0.0237(8) 0.0347(8) -0.0089(6) -0.0017(6) -0.0069(6)
C74 0.0246(7) 0.0214(7) 0.0264(7) -0.0034(6) -0.0086(5) -0.0085(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C49 1.9569(17) . ?
Zn1 N1 2.0551(13) . ?
Zn1 N2 2.0654(12) . ?
Zn1 C36 2.5764(17) . ?
Fe1 C6 2.0354(16) . ?
Fe1 C7 2.0370(17) . ?
Fe1 C1 2.044(2) . ?
Fe1 C2 2.0489(19) . ?
Fe1 C9 2.0494(17) . ?
Fe1 C8 2.0499(19) . ?
Fe1 C10 2.0506(15) . ?
Fe1 C4 2.0530(18) . ?
Fe1 C5 2.053(2) . ?
Fe1 C3 2.0549(19) . ?
Fe2 C19 1.991(10) . ?
Fe2 C18 1.996(6) . ?
Fe2 C18A 2.007(7) . ?
Fe2 C17 2.030(7) . ?
Fe2 C17A 2.037(12) . ?
Fe2 C21 2.0395(19) . ?
Fe2 C22 2.040(2) . ?
Fe2 C24 2.0403(17) . ?
Fe2 C23 2.0440(19) . ?
Fe2 C25 2.0590(16) . ?
Fe2 C16A 2.084(9) . ?
Fe2 C20 2.087(8) . ?
B1 C63 1.649(2) . ?
B1 C69 1.656(2) . ?
B1 C51 1.657(2) . ?
B1 C57 1.664(2) . ?
F1 C52 1.3521(19) . ?
F2 C53 1.347(2) . ?
F3 C54 1.3504(19) . ?
F4 C55 1.347(2) . ?
F5 C56 1.3514(18) . ?
F6 C58 1.354(2) . ?
F7 C59 1.355(3) . ?
F8 C60 1.345(2) . ?
F9 C61 1.353(2) . ?
F10 C62 1.352(2) . ?
F11 C64 1.349(2) . ?
F12 C65 1.351(2) . ?
F13 C66 1.342(2) . ?
F14 C67 1.341(2) . ?
F15 C68 1.3532(19) . ?
F16 C70 1.3536(18) . ?
F17 C71 1.3484(19) . ?
F18 C72 1.3408(18) . ?
F19 C73 1.3535(19) . ?
F20 C74 1.3610(18) . ?
N1 C14 1.2930(19) . ?
N1 C25 1.429(2) . ?
N2 C12 1.2936(19) . ?
N2 C10 1.4280(19) . ?
C1 C2 1.411(3) . ?
C1 C5 1.415(3) . ?
C1 H1A 1.0000 . ?
C2 C3 1.416(3) . ?
C2 H2A 1.0000 . ?
C3 C4 1.415(3) . ?
C3 H3A 1.0000 . ?
C4 C5 1.413(3) . ?
C4 H4A 1.0000 . ?
C5 H5A 1.0000 . ?
C6 C7 1.423(2) . ?
C6 C10 1.442(2) . ?
C6 H6A 1.0000 . ?
C7 C8 1.423(3) . ?
C7 H7A 1.0000 . ?
C8 C9 1.422(2) . ?
C8 H8A 1.0000 . ?
C9 C10 1.434(2) . ?
C9 H9A 1.0000 . ?
C11 C12 1.505(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.532(2) . ?
C13 C14 1.532(2) . ?
C13 C30 1.627(2) . ?
C13 H13A 1.0000 . ?
C14 C15 1.510(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18A 0.960(16) . ?
C16 C17A 1.077(14) . ?
C16 C17 1.386(10) . ?
C16 C20 1.412(8) . ?
C16A C18 0.540(9) . ?
C16A C17 1.108(14) . ?
C16A C20A 1.388(7) . ?
C16A C17A 1.403(15) . ?
C16A C19 1.931(10) . ?
C17 C18 1.351(11) . ?
C17 C18A 1.741(12) . ?
C17A C18A 1.541(16) . ?
C17A C18 1.576(14) . ?
C18 C20A 0.884(8) . ?
C18 C19 1.425(11) . ?
C18 C19A 1.791(11) . ?
C18 C18A 2.031(10) . ?
C18A C20 0.558(13) . ?
C18A C19A 1.405(18) . ?
C18A C19 1.517(15) . ?
C19 C20A 1.004(10) . ?
C19 C20 1.498(12) . ?
C19A C20 1.255(15) . ?
C19A C20A 1.397(9) . ?
C21 C22 1.426(3) . ?
C21 C25 1.432(2) . ?
C21 H21A 1.0000 . ?
C22 C23 1.413(3) . ?
C22 H22A 1.0000 . ?
C23 C24 1.422(3) . ?
C23 H23A 1.0000 . ?
C24 C25 1.432(2) . ?
C24 H24A 1.0000 . ?
C30 C31 1.535(2) . ?
C30 C37 1.545(2) . ?
C30 C43 1.562(2) . ?
C31 C36 1.396(2) . ?
C31 C32 1.402(2) . ?
C32 C33 1.379(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.389(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.373(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.398(2) . ?
C35 H35A 0.9500 . ?
C36 H36A 1.0000 . ?
C37 C38 1.396(3) . ?
C37 C42 1.398(3) . ?
C38 C39 1.400(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.378(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.380(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.390(3) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.390(2) . ?
C43 C48 1.404(3) . ?
C44 C45 1.395(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.388(3) . ?
C45 H45A 0.9500 . ?
C46 C47 1.398(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.380(3) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C56 1.383(2) . ?
C51 C52 1.393(2) . ?
C52 C53 1.382(2) . ?
C53 C54 1.375(3) . ?
C54 C55 1.374(3) . ?
C55 C56 1.389(2) . ?
C57 C58 1.388(2) . ?
C57 C62 1.394(2) . ?
C58 C59 1.388(2) . ?
C59 C60 1.372(3) . ?
C60 C61 1.363(3) . ?
C61 C62 1.395(2) . ?
C63 C68 1.386(2) . ?
C63 C64 1.395(2) . ?
C64 C65 1.379(2) . ?
C65 C66 1.374(3) . ?
C66 C67 1.374(3) . ?
C67 C68 1.393(2) . ?
C69 C70 1.390(2) . ?
C69 C74 1.391(2) . ?
C70 C71 1.384(2) . ?
C71 C72 1.375(2) . ?
C72 C73 1.372(3) . ?
C73 C74 1.383(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C49 Zn1 N1 128.37(7) . . ?
C49 Zn1 N2 133.89(6) . . ?
N1 Zn1 N2 92.71(5) . . ?
C49 Zn1 C36 106.19(7) . . ?
N1 Zn1 C36 85.04(5) . . ?
N2 Zn1 C36 96.13(5) . . ?
C6 Fe1 C7 40.90(7) . . ?
C6 Fe1 C1 120.39(8) . . ?
C7 Fe1 C1 153.78(9) . . ?
C6 Fe1 C2 156.87(9) . . ?
C7 Fe1 C2 162.09(9) . . ?
C1 Fe1 C2 40.32(10) . . ?
C6 Fe1 C9 69.26(7) . . ?
C7 Fe1 C9 68.67(7) . . ?
C1 Fe1 C9 128.49(8) . . ?
C2 Fe1 C9 110.81(8) . . ?
C6 Fe1 C8 68.88(7) . . ?
C7 Fe1 C8 40.75(8) . . ?
C1 Fe1 C8 165.02(9) . . ?
C2 Fe1 C8 127.20(9) . . ?
C9 Fe1 C8 40.58(7) . . ?
C6 Fe1 C10 41.33(6) . . ?
C7 Fe1 C10 68.84(6) . . ?
C1 Fe1 C10 109.74(7) . . ?
C2 Fe1 C10 123.33(7) . . ?
C9 Fe1 C10 40.93(6) . . ?
C8 Fe1 C10 68.58(7) . . ?
C6 Fe1 C4 122.51(7) . . ?
C7 Fe1 C4 104.84(7) . . ?
C1 Fe1 C4 67.69(8) . . ?
C2 Fe1 C4 67.67(8) . . ?
C9 Fe1 C4 154.98(8) . . ?
C8 Fe1 C4 118.90(8) . . ?
C10 Fe1 C4 161.22(7) . . ?
C6 Fe1 C5 105.52(7) . . ?
C7 Fe1 C5 117.68(8) . . ?
C1 Fe1 C5 40.42(9) . . ?
C2 Fe1 C5 67.88(9) . . ?
C9 Fe1 C5 164.35(8) . . ?
C8 Fe1 C5 152.83(8) . . ?
C10 Fe1 C5 125.66(7) . . ?
C4 Fe1 C5 40.26(8) . . ?
C6 Fe1 C3 159.76(8) . . ?
C7 Fe1 C3 123.60(8) . . ?
C1 Fe1 C3 67.86(9) . . ?
C2 Fe1 C3 40.36(9) . . ?
C9 Fe1 C3 121.97(8) . . ?
C8 Fe1 C3 107.70(9) . . ?
C10 Fe1 C3 157.72(7) . . ?
C4 Fe1 C3 40.29(8) . . ?
C5 Fe1 C3 67.92(9) . . ?
C19 Fe2 C18 41.9(3) . . ?
C19 Fe2 C18A 44.6(5) . . ?
C18 Fe2 C18A 61.0(3) . . ?
C19 Fe2 C17 66.9(3) . . ?
C18 Fe2 C17 39.2(3) . . ?
C18A Fe2 C17 51.1(4) . . ?
C19 Fe2 C17A 67.8(4) . . ?
C18 Fe2 C17A 46.0(4) . . ?
C18A Fe2 C17A 44.8(5) . . ?
C17 Fe2 C17A 9.2(5) . . ?
C19 Fe2 C21 145.5(3) . . ?
C18 Fe2 C21 167.7(3) . . ?
C18A Fe2 C21 116.1(3) . . ?
C17 Fe2 C21 128.9(3) . . ?
C17A Fe2 C21 122.7(4) . . ?
C19 Fe2 C22 172.3(3) . . ?
C18 Fe2 C22 130.8(3) . . ?
C18A Fe2 C22 132.9(5) . . ?
C17 Fe2 C22 105.7(2) . . ?
C17A Fe2 C22 105.3(4) . . ?
C21 Fe2 C22 40.92(8) . . ?
C19 Fe2 C24 116.0(2) . . ?
C18 Fe2 C24 118.80(17) . . ?
C18A Fe2 C24 154.6(5) . . ?
C17 Fe2 C24 146.5(2) . . ?
C17A Fe2 C24 155.2(4) . . ?
C21 Fe2 C24 69.42(8) . . ?
C22 Fe2 C24 68.70(8) . . ?
C19 Fe2 C23 139.1(3) . . ?
C18 Fe2 C23 110.7(2) . . ?
C18A Fe2 C23 164.0(4) . . ?
C17 Fe2 C23 113.4(2) . . ?
C17A Fe2 C23 119.2(4) . . ?
C21 Fe2 C23 68.78(8) . . ?
C22 Fe2 C23 40.48(9) . . ?
C24 Fe2 C23 40.74(7) . . ?
C19 Fe2 C25 119.5(2) . . ?
C18 Fe2 C25 151.2(2) . . ?
C18A Fe2 C25 126.3(3) . . ?
C17 Fe2 C25 169.4(3) . . ?
C17A Fe2 C25 161.1(4) . . ?
C21 Fe2 C25 40.89(7) . . ?
C22 Fe2 C25 68.16(7) . . ?
C24 Fe2 C25 40.88(6) . . ?
C23 Fe2 C25 68.08(7) . . ?
C19 Fe2 C16A 56.5(3) . . ?
C18 Fe2 C16A 15.0(3) . . ?
C18A Fe2 C16A 67.5(3) . . ?
C17 Fe2 C16A 31.2(4) . . ?
C17A Fe2 C16A 39.8(4) . . ?
C21 Fe2 C16A 153.8(3) . . ?
C22 Fe2 C16A 116.0(2) . . ?
C24 Fe2 C16A 119.5(4) . . ?
C23 Fe2 C16A 101.2(3) . . ?
C25 Fe2 C16A 159.1(4) . . ?
C19 Fe2 C20 43.0(4) . . ?
C18 Fe2 C20 70.6(3) . . ?
C18A Fe2 C20 15.5(4) . . ?
C17 Fe2 C20 66.4(2) . . ?
C17A Fe2 C20 60.3(4) . . ?
C21 Fe2 C20 109.5(2) . . ?
C22 Fe2 C20 137.3(2) . . ?
C24 Fe2 C20 140.38(16) . . ?
C23 Fe2 C20 177.8(2) . . ?
C25 Fe2 C20 111.65(14) . . ?
C16A Fe2 C20 79.7(3) . . ?
C63 B1 C69 114.18(13) . . ?
C63 B1 C51 102.61(11) . . ?
C69 B1 C51 111.81(12) . . ?
C63 B1 C57 112.92(12) . . ?
C69 B1 C57 101.53(11) . . ?
C51 B1 C57 114.27(13) . . ?
C14 N1 C25 119.71(13) . . ?
C14 N1 Zn1 118.39(10) . . ?
C25 N1 Zn1 117.68(10) . . ?
C12 N2 C10 121.91(12) . . ?
C12 N2 Zn1 122.17(10) . . ?
C10 N2 Zn1 115.29(9) . . ?
C2 C1 C5 108.30(19) . . ?
C2 C1 Fe1 70.04(12) . . ?
C5 C1 Fe1 70.16(11) . . ?
C2 C1 H1A 125.8 . . ?
C5 C1 H1A 125.8 . . ?
Fe1 C1 H1A 125.8 . . ?
C1 C2 C3 108.11(18) . . ?
C1 C2 Fe1 69.65(11) . . ?
C3 C2 Fe1 70.05(11) . . ?
C1 C2 H2A 125.9 . . ?
C3 C2 H2A 125.9 . . ?
Fe1 C2 H2A 125.9 . . ?
C4 C3 C2 107.6(2) . . ?
C4 C3 Fe1 69.78(11) . . ?
C2 C3 Fe1 69.59(11) . . ?
C4 C3 H3A 126.2 . . ?
C2 C3 H3A 126.2 . . ?
Fe1 C3 H3A 126.2 . . ?
C5 C4 C3 108.47(18) . . ?
C5 C4 Fe1 69.89(11) . . ?
C3 C4 Fe1 69.93(11) . . ?
C5 C4 H4A 125.8 . . ?
C3 C4 H4A 125.8 . . ?
Fe1 C4 H4A 125.8 . . ?
C4 C5 C1 107.53(19) . . ?
C4 C5 Fe1 69.85(11) . . ?
C1 C5 Fe1 69.43(12) . . ?
C4 C5 H5A 126.2 . . ?
C1 C5 H5A 126.2 . . ?
Fe1 C5 H5A 126.2 . . ?
C7 C6 C10 107.51(14) . . ?
C7 C6 Fe1 69.61(10) . . ?
C10 C6 Fe1 69.90(9) . . ?
C7 C6 H6A 126.2 . . ?
C10 C6 H6A 126.2 . . ?
Fe1 C6 H6A 126.2 . . ?
C8 C7 C6 108.57(15) . . ?
C8 C7 Fe1 70.11(10) . . ?
C6 C7 Fe1 69.49(9) . . ?
C8 C7 H7A 125.7 . . ?
C6 C7 H7A 125.7 . . ?
Fe1 C7 H7A 125.7 . . ?
C9 C8 C7 108.26(15) . . ?
C9 C8 Fe1 69.69(10) . . ?
C7 C8 Fe1 69.14(10) . . ?
C9 C8 H8A 125.9 . . ?
C7 C8 H8A 125.9 . . ?
Fe1 C8 H8A 125.9 . . ?
C8 C9 C10 108.00(15) . . ?
C8 C9 Fe1 69.72(10) . . ?
C10 C9 Fe1 69.58(9) . . ?
C8 C9 H9A 126.0 . . ?
C10 C9 H9A 126.0 . . ?
Fe1 C9 H9A 126.0 . . ?
N2 C10 C9 122.30(13) . . ?
N2 C10 C6 130.05(14) . . ?
C9 C10 C6 107.65(13) . . ?
N2 C10 Fe1 127.13(10) . . ?
C9 C10 Fe1 69.49(9) . . ?
C6 C10 Fe1 68.77(9) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C11 124.43(14) . . ?
N2 C12 C13 120.37(13) . . ?
C11 C12 C13 115.16(13) . . ?
C12 C13 C14 112.71(12) . . ?
C12 C13 C30 112.09(12) . . ?
C14 C13 C30 115.22(12) . . ?
C12 C13 H13A 105.2 . . ?
C14 C13 H13A 105.2 . . ?
C30 C13 H13A 105.2 . . ?
N1 C14 C15 123.45(14) . . ?
N1 C14 C13 120.28(13) . . ?
C15 C14 C13 116.13(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18A C16 C17A 98.2(10) . . ?
C18A C16 C17 94.0(7) . . ?
C17A C16 C17 4.8(9) . . ?
C18A C16 C20 16.1(6) . . ?
C17A C16 C20 111.9(9) . . ?
C17 C16 C20 107.5(6) . . ?
C18A C16 Fe2 70.9(5) . . ?
C17A C16 Fe2 71.5(7) . . ?
C17 C16 Fe2 67.6(4) . . ?
C20 C16 Fe2 69.6(4) . . ?
C18 C16A C17 105(2) . . ?
C18 C16A C20A 16.7(13) . . ?
C17 C16A C20A 119.4(8) . . ?
C18 C16A C17A 98.5(19) . . ?
C17 C16A C17A 6.4(8) . . ?
C20A C16A C17A 113.0(9) . . ?
C18 C16A C19 17.6(14) . . ?
C17 C16A C19 89.4(7) . . ?
C20A C16A C19 29.9(4) . . ?
C17A C16A C19 83.1(8) . . ?
C18 C16A Fe2 73.2(15) . . ?
C17 C16A Fe2 71.7(6) . . ?
C20A C16A Fe2 73.1(4) . . ?
C17A C16A Fe2 68.3(6) . . ?
C19 C16A Fe2 59.3(4) . . ?
C16A C17 C18 22.7(5) . . ?
C16A C17 C16 135.9(6) . . ?
C18 C17 C16 114.0(5) . . ?
C16A C17 C18A 103.6(7) . . ?
C18 C17 C18A 81.1(6) . . ?
C16 C17 C18A 33.4(5) . . ?
C16A C17 Fe2 77.1(6) . . ?
C18 C17 Fe2 69.0(4) . . ?
C16 C17 Fe2 73.3(4) . . ?
C18A C17 Fe2 63.8(3) . . ?
C16 C17A C16A 137.5(12) . . ?
C16 C17A C18A 38.0(8) . . ?
C16A C17A C18A 100.9(9) . . ?
C16 C17A C18 118.5(11) . . ?
C16A C17A C18 19.8(4) . . ?
C18A C17A C18 81.3(8) . . ?
C16 C17A Fe2 78.4(7) . . ?
C16A C17A Fe2 71.9(6) . . ?
C18A C17A Fe2 66.6(5) . . ?
C18 C17A Fe2 65.6(5) . . ?
C16A C18 C20A 153(2) . . ?
C16A C18 C17 52.4(16) . . ?
C20A C18 C17 149.3(9) . . ?
C16A C18 C19 155.9(19) . . ?
C20A C18 C19 44.3(6) . . ?
C17 C18 C19 105.9(6) . . ?
C16A C18 C17A 61.6(17) . . ?
C20A C18 C17A 140.5(10) . . ?
C17 C18 C17A 9.3(7) . . ?
C19 C18 C17A 96.7(7) . . ?
C16A C18 C19A 150.9(19) . . ?
C20A C18 C19A 50.0(7) . . ?
C17 C18 C19A 100.3(6) . . ?
C19 C18 C19A 5.7(6) . . ?
C17A C18 C19A 91.1(7) . . ?
C16A C18 Fe2 91.8(16) . . ?
C20A C18 Fe2 87.1(5) . . ?
C17 C18 Fe2 71.8(4) . . ?
C19 C18 Fe2 68.9(5) . . ?
C17A C18 Fe2 68.4(5) . . ?
C19A C18 Fe2 67.1(4) . . ?
C16A C18 C18A 109.9(18) . . ?
C20A C18 C18A 92.5(9) . . ?
C17 C18 C18A 57.9(5) . . ?
C19 C18 C18A 48.3(6) . . ?
C17A C18 C18A 48.6(6) . . ?
C19A C18 C18A 42.6(6) . . ?
Fe2 C18 C18A 59.8(3) . . ?
C20 C18A C16 135(2) . . ?
C20 C18A C19A 63(2) . . ?
C16 C18A C19A 150.2(9) . . ?
C20 C18A C19 77(2) . . ?
C16 C18A C19 136.2(9) . . ?
C19A C18A C19 15.1(5) . . ?
C20 C18A C17A 159.0(17) . . ?
C16 C18A C17A 43.8(8) . . ?
C19A C18A C17A 109.5(7) . . ?
C19 C18A C17A 94.5(7) . . ?
C20 C18A C17 154.3(17) . . ?
C16 C18A C17 52.6(7) . . ?
C19A C18A C17 100.5(6) . . ?
C19 C18A C17 85.5(5) . . ?
C17A C18A C17 9.0(7) . . ?
C20 C18A Fe2 90.4(14) . . ?
C16 C18A Fe2 82.2(6) . . ?
C19A C18A Fe2 73.5(6) . . ?
C19 C18A Fe2 67.1(5) . . ?
C17A C18A Fe2 68.6(5) . . ?
C17 C18A Fe2 65.2(4) . . ?
C20 C18A C18 120(2) . . ?
C16 C18A C18 93.3(8) . . ?
C19A C18A C18 59.6(5) . . ?
C19 C18A C18 44.5(4) . . ?
C17A C18A C18 50.1(5) . . ?
C17 C18A C18 41.1(4) . . ?
Fe2 C18A C18 59.3(3) . . ?
C20A C19 C18 37.9(5) . . ?
C20A C19 C20 144.9(8) . . ?
C18 C19 C20 107.7(5) . . ?
C20A C19 C18A 125.0(8) . . ?
C18 C19 C18A 87.2(6) . . ?
C20 C19 C18A 21.3(5) . . ?
C20A C19 C16A 43.6(5) . . ?
C18 C19 C16A 6.6(5) . . ?
C20 C19 C16A 101.7(6) . . ?
C18A C19 C16A 81.5(6) . . ?
C20A C19 Fe2 84.4(6) . . ?
C18 C19 Fe2 69.2(5) . . ?
C20 C19 Fe2 71.9(5) . . ?
C18A C19 Fe2 68.3(5) . . ?
C16A C19 Fe2 64.2(4) . . ?
C20 C19A C20A 128.6(9) . . ?
C20 C19A C18A 23.3(4) . . ?
C20A C19A C18A 106.8(8) . . ?
C20 C19A C18 100.2(7) . . ?
C20A C19A C18 29.0(3) . . ?
C18A C19A C18 77.9(6) . . ?
C20 C19A Fe2 72.0(6) . . ?
C20A C19A Fe2 72.4(5) . . ?
C18A C19A Fe2 66.5(6) . . ?
C18 C19A Fe2 61.1(4) . . ?
C18A C20 C19A 93.6(19) . . ?
C18A C20 C16 28.5(17) . . ?
C19A C20 C16 118.1(7) . . ?
C18A C20 C19 81.3(18) . . ?
C19A C20 C19 13.2(6) . . ?
C16 C20 C19 104.9(6) . . ?
C18A C20 Fe2 74.1(14) . . ?
C19A C20 Fe2 73.1(6) . . ?
C16 C20 Fe2 71.0(4) . . ?
C19 C20 Fe2 65.1(5) . . ?
C18 C20A C19 97.8(8) . . ?
C18 C20A C16A 10.1(8) . . ?
C19 C20A C16A 106.5(7) . . ?
C18 C20A C19A 101.0(9) . . ?
C19 C20A C19A 3.2(8) . . ?
C16A C20A C19A 109.7(8) . . ?
C18 C20A Fe2 68.6(5) . . ?
C19 C20A Fe2 67.7(6) . . ?
C16A C20A Fe2 68.6(5) . . ?
C19A C20A Fe2 69.1(6) . . ?
C22 C21 C25 106.97(17) . . ?
C22 C21 Fe2 69.55(11) . . ?
C25 C21 Fe2 70.29(10) . . ?
C22 C21 H21A 126.5 . . ?
C25 C21 H21A 126.5 . . ?
Fe2 C21 H21A 126.5 . . ?
C23 C22 C21 108.67(17) . . ?
C23 C22 Fe2 69.92(11) . . ?
C21 C22 Fe2 69.53(11) . . ?
C23 C22 H22A 125.7 . . ?
C21 C22 H22A 125.7 . . ?
Fe2 C22 H22A 125.7 . . ?
C22 C23 C24 108.62(16) . . ?
C22 C23 Fe2 69.60(12) . . ?
C24 C23 Fe2 69.49(10) . . ?
C22 C23 H23A 125.7 . . ?
C24 C23 H23A 125.7 . . ?
Fe2 C23 H23A 125.7 . . ?
C23 C24 C25 107.20(16) . . ?
C23 C24 Fe2 69.77(11) . . ?
C25 C24 Fe2 70.26(9) . . ?
C23 C24 H24A 126.4 . . ?
C25 C24 H24A 126.4 . . ?
Fe2 C24 H24A 126.4 . . ?
N1 C25 C24 124.16(14) . . ?
N1 C25 C21 127.35(14) . . ?
C24 C25 C21 108.46(14) . . ?
N1 C25 Fe2 126.49(11) . . ?
C24 C25 Fe2 68.86(9) . . ?
C21 C25 Fe2 68.82(10) . . ?
C31 C30 C37 113.44(13) . . ?
C31 C30 C43 110.81(13) . . ?
C37 C30 C43 102.38(12) . . ?
C31 C30 C13 106.77(12) . . ?
C37 C30 C13 111.43(13) . . ?
C43 C30 C13 112.13(12) . . ?
C36 C31 C32 117.39(15) . . ?
C36 C31 C30 121.77(15) . . ?
C32 C31 C30 120.48(14) . . ?
C33 C32 C31 121.33(16) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C32 C33 C34 120.51(17) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
C35 C34 C33 119.28(17) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C34 C35 C36 120.49(17) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C31 C36 C35 120.97(17) . . ?
C31 C36 Zn1 95.94(10) . . ?
C35 C36 Zn1 87.95(11) . . ?
C31 C36 H36A 115.4 . . ?
C35 C36 H36A 115.4 . . ?
Zn1 C36 H36A 115.4 . . ?
C38 C37 C42 117.24(17) . . ?
C38 C37 C30 121.99(16) . . ?
C42 C37 C30 120.40(16) . . ?
C37 C38 C39 121.1(2) . . ?
C37 C38 H38A 119.4 . . ?
C39 C38 H38A 119.4 . . ?
C40 C39 C38 120.5(2) . . ?
C40 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C39 C40 C41 118.9(2) . . ?
C39 C40 H40A 120.6 . . ?
C41 C40 H40A 120.6 . . ?
C40 C41 C42 120.9(2) . . ?
C40 C41 H41A 119.5 . . ?
C42 C41 H41A 119.5 . . ?
C41 C42 C37 121.0(2) . . ?
C41 C42 H42A 119.5 . . ?
C37 C42 H42A 119.5 . . ?
C44 C43 C48 117.53(16) . . ?
C44 C43 C30 124.04(15) . . ?
C48 C43 C30 117.97(15) . . ?
C43 C44 C45 121.17(18) . . ?
C43 C44 H44A 119.4 . . ?
C45 C44 H44A 119.4 . . ?
C46 C45 C44 120.32(19) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 119.24(17) . . ?
C45 C46 H46A 120.4 . . ?
C47 C46 H46A 120.4 . . ?
C48 C47 C46 119.85(19) . . ?
C48 C47 H47A 120.1 . . ?
C46 C47 H47A 120.1 . . ?
C47 C48 C43 121.81(18) . . ?
C47 C48 H48A 119.1 . . ?
C43 C48 H48A 119.1 . . ?
Zn1 C49 H49A 109.5 . . ?
Zn1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Zn1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C56 C51 C52 113.37(14) . . ?
C56 C51 B1 127.48(13) . . ?
C52 C51 B1 119.05(14) . . ?
F1 C52 C53 116.26(14) . . ?
F1 C52 C51 119.05(14) . . ?
C53 C52 C51 124.67(16) . . ?
F2 C53 C54 120.10(15) . . ?
F2 C53 C52 120.82(17) . . ?
C54 C53 C52 119.07(16) . . ?
F3 C54 C55 120.25(17) . . ?
F3 C54 C53 120.52(17) . . ?
C55 C54 C53 119.23(15) . . ?
F4 C55 C54 119.53(15) . . ?
F4 C55 C56 120.89(16) . . ?
C54 C55 C56 119.58(16) . . ?
F5 C56 C51 120.65(14) . . ?
F5 C56 C55 115.32(15) . . ?
C51 C56 C55 124.02(15) . . ?
C58 C57 C62 113.30(15) . . ?
C58 C57 B1 119.55(14) . . ?
C62 C57 B1 126.74(15) . . ?
F6 C58 C57 119.50(14) . . ?
F6 C58 C59 116.10(17) . . ?
C57 C58 C59 124.39(18) . . ?
F7 C59 C60 120.03(17) . . ?
F7 C59 C58 120.4(2) . . ?
C60 C59 C58 119.58(19) . . ?
F8 C60 C61 120.5(2) . . ?
F8 C60 C59 120.4(2) . . ?
C61 C60 C59 119.03(16) . . ?
F9 C61 C60 120.44(17) . . ?
F9 C61 C62 119.6(2) . . ?
C60 C61 C62 120.00(18) . . ?
F10 C62 C57 121.53(14) . . ?
F10 C62 C61 114.80(16) . . ?
C57 C62 C61 123.67(18) . . ?
C68 C63 C64 113.48(14) . . ?
C68 C63 B1 127.68(13) . . ?
C64 C63 B1 118.67(14) . . ?
F11 C64 C65 116.25(15) . . ?
F11 C64 C63 119.53(14) . . ?
C65 C64 C63 124.19(17) . . ?
F12 C65 C66 120.14(16) . . ?
F12 C65 C64 120.23(18) . . ?
C66 C65 C64 119.62(17) . . ?
F13 C66 C67 120.00(19) . . ?
F13 C66 C65 120.71(18) . . ?
C67 C66 C65 119.27(16) . . ?
F14 C67 C66 119.98(16) . . ?
F14 C67 C68 120.78(17) . . ?
C66 C67 C68 119.24(18) . . ?
F15 C68 C63 121.12(14) . . ?
F15 C68 C67 114.76(15) . . ?
C63 C68 C67 124.12(16) . . ?
C70 C69 C74 112.93(13) . . ?
C70 C69 B1 125.93(13) . . ?
C74 C69 B1 120.84(13) . . ?
F16 C70 C71 113.90(13) . . ?
F16 C70 C69 121.75(13) . . ?
C71 C70 C69 124.34(15) . . ?
F17 C71 C72 120.49(14) . . ?
F17 C71 C70 119.79(15) . . ?
C72 C71 C70 119.71(15) . . ?
F18 C72 C73 120.98(16) . . ?
F18 C72 C71 120.19(16) . . ?
C73 C72 C71 118.83(15) . . ?
F19 C73 C72 119.97(15) . . ?
F19 C73 C74 120.49(15) . . ?
C72 C73 C74 119.53(15) . . ?
F20 C74 C73 115.94(14) . . ?
F20 C74 C69 119.45(13) . . ?
C73 C74 C69 124.61(15) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        32.39
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.068