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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_npcl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H38 Fe2), 7(C12 H3 Cl N4)'
_chemical_formula_sum            'C144 H97 Cl7 Fe4 N28'
_chemical_formula_weight         2691.05

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.484(5)
_cell_length_b                   16.267(7)
_cell_length_c                   19.578(9)
_cell_angle_alpha                86.044(6)
_cell_angle_beta                 79.030(6)
_cell_angle_gamma                71.980(7)
_cell_volume                     3117(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    90
_cell_measurement_reflns_used    3526
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.47
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8908
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            15027
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         25.03
_reflns_number_total             10838
_reflns_number_gt                7486
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1341P)²+4.1024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10838
_refine_ls_number_parameters     835
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2358
_refine_ls_wR_factor_gt          0.2101
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24757(7) 0.09046(5) 0.03139(4) 0.0107(2) Uani 1 1 d . . .
Cl4 Cl 0.09364(15) 0.70227(10) 0.23967(7) 0.0245(4) Uani 1 1 d . . .
Cl3 Cl 0.40171(14) 0.72237(10) 0.08679(7) 0.0205(3) Uani 1 1 d . . .
Fe2 Fe 0.75469(9) 0.91816(5) 0.46219(4) 0.0182(2) Uani 1 1 d . . .
Cl1 Cl 0.76763(16) 0.68053(10) 0.39076(7) 0.0262(4) Uani 1 1 d . . .
C14 C 0.7344(7) 0.8930(4) 0.5683(3) 0.0255(15) Uani 1 1 d . . .
H14 H 0.8084 0.8810 0.5966 0.031 Uiso 1 1 calc R . .
C10 C 0.8670(7) 0.9971(4) 0.4103(3) 0.0257(15) Uani 1 1 d . . .
H10 H 0.8664 1.0538 0.4272 0.031 Uiso 1 1 calc R . .
C7 C 0.8145(7) 0.8945(4) 0.3561(3) 0.0279(16) Uani 1 1 d . . .
H7 H 0.7708 0.8659 0.3277 0.033 Uiso 1 1 calc R . .
C15 C 0.6446(7) 0.9766(4) 0.5545(3) 0.0270(15) Uani 1 1 d . . .
H15 H 0.6456 1.0329 0.5715 0.032 Uiso 1 1 calc R . .
C12 C 0.5891(7) 0.8746(4) 0.4998(3) 0.0222(13) Uani 1 1 d U . .
H12 H 0.5441 0.8468 0.4716 0.027 Uiso 1 1 calc R . .
C13 C 0.7007(7) 0.8303(4) 0.5342(3) 0.0259(14) Uani 1 1 d U . .
H13 H 0.7463 0.7665 0.5344 0.031 Uiso 1 1 calc R . .
C11 C 0.5511(6) 0.9659(4) 0.5134(3) 0.0220(14) Uani 1 1 d . . .
C6 C 0.7788(6) 0.9853(4) 0.3667(3) 0.0218(14) Uani 1 1 d . . .
C8 C 0.9227(7) 0.8512(4) 0.3922(3) 0.0279(15) Uani 1 1 d . . .
H8 H 0.9686 0.7874 0.3929 0.034 Uiso 1 1 calc R . .
C9 C 0.9555(7) 0.9139(4) 0.4262(3) 0.0279(15) Uani 1 1 d . . .
H9 H 1.0287 0.9026 0.4549 0.033 Uiso 1 1 calc R . .
C5 C 0.6659(6) 1.0547(5) 0.3411(3) 0.0280(15) Uani 1 1 d . . .
H5A H 0.6319 1.1026 0.3748 0.034 Uiso 1 1 calc R . .
H5B H 0.5899 1.0310 0.3403 0.034 Uiso 1 1 calc R . .
C4 C 0.7058(6) 1.0922(5) 0.2675(3) 0.0274(15) Uani 1 1 d U . .
C3 C 0.8190(7) 1.1331(5) 0.2670(3) 0.0364(17) Uani 1 1 d . . .
H3A H 0.8996 1.0891 0.2790 0.055 Uiso 1 1 calc R . .
H3B H 0.7876 1.1796 0.3012 0.055 Uiso 1 1 calc R . .
H3C H 0.8423 1.1568 0.2206 0.055 Uiso 1 1 calc R . .
C2 C 0.7545(7) 1.0202(5) 0.2134(3) 0.0364(18) Uani 1 1 d . . .
H2A H 0.7747 1.0448 0.1670 0.055 Uiso 1 1 calc R . .
H2B H 0.6830 0.9928 0.2145 0.055 Uiso 1 1 calc R . .
H2C H 0.8370 0.9769 0.2241 0.055 Uiso 1 1 calc R . .
C1 C 0.5774(7) 1.1612(6) 0.2516(4) 0.050(2) Uani 1 1 d . . .
H1A H 0.5466 1.2061 0.2871 0.074 Uiso 1 1 calc R . .
H1B H 0.5054 1.1345 0.2516 0.074 Uiso 1 1 calc R . .
H1C H 0.5980 1.1872 0.2057 0.074 Uiso 1 1 calc R . .
C21 C 0.2140(5) 0.0291(4) 0.1289(3) 0.0136(12) Uani 1 1 d . . .
C22 C 0.1325(5) 0.0127(4) 0.0848(3) 0.0168(13) Uani 1 1 d . . .
H22 H 0.1355 -0.0457 0.0701 0.020 Uiso 1 1 calc R . .
C28 C 0.2883(6) 0.1158(4) -0.0771(3) 0.0201(13) Uani 1 1 d . . .
H28 H 0.2201 0.1320 -0.1089 0.024 Uiso 1 1 calc R . .
C29 C 0.3243(6) 0.1738(4) -0.0390(3) 0.0188(13) Uani 1 1 d . . .
H29 H 0.2858 0.2383 -0.0398 0.023 Uiso 1 1 calc R . .
C26 C 0.4526(5) 0.0363(4) -0.0149(3) 0.0121(11) Uani 1 1 d U . .
C20 C 0.3231(5) -0.0372(4) 0.1594(3) 0.0188(13) Uani 1 1 d . . .
H20A H 0.3971 -0.0122 0.1617 0.023 Uiso 1 1 calc R . .
H20B H 0.3619 -0.0872 0.1278 0.023 Uiso 1 1 calc R . .
C27 C 0.3654(5) 0.0308(4) -0.0615(3) 0.0158(12) Uani 1 1 d . . .
H27 H 0.3617 -0.0236 -0.0808 0.019 Uiso 1 1 calc R . .
C19 C 0.2751(6) -0.0705(4) 0.2334(3) 0.0198(13) Uani 1 1 d . . .
C30 C 0.4260(5) 0.1258(4) -0.0005(3) 0.0125(11) Uani 1 1 d . . .
H30 H 0.4725 0.1501 0.0296 0.015 Uiso 1 1 calc R . .
C23 C 0.0453(6) 0.0929(4) 0.0653(3) 0.0235(14) Uani 1 1 d U . .
H23 H -0.0243 0.1006 0.0349 0.028 Uiso 1 1 calc R . .
C25 C 0.1784(6) 0.1201(4) 0.1367(3) 0.0216(14) Uani 1 1 d . . .
H25 H 0.2187 0.1505 0.1655 0.026 Uiso 1 1 calc R . .
C18 C 0.2290(7) 0.0032(5) 0.2860(3) 0.0279(15) Uani 1 1 d . . .
H18A H 0.1564 0.0509 0.2708 0.042 Uiso 1 1 calc R . .
H18B H 0.3065 0.0236 0.2891 0.042 Uiso 1 1 calc R . .
H18C H 0.1948 -0.0179 0.3318 0.042 Uiso 1 1 calc R . .
C24 C 0.0732(6) 0.1609(4) 0.0966(3) 0.0265(15) Uani 1 1 d . . .
H24 H 0.0256 0.2242 0.0933 0.032 Uiso 1 1 calc R . .
C17 C 0.1599(7) -0.1075(5) 0.2327(3) 0.0320(16) Uani 1 1 d . . .
H17A H 0.1897 -0.1541 0.1987 0.048 Uiso 1 1 calc R . .
H17B H 0.0816 -0.0619 0.2200 0.048 Uiso 1 1 calc R . .
H17C H 0.1335 -0.1305 0.2790 0.048 Uiso 1 1 calc R . .
C16 C 0.3979(8) -0.1409(5) 0.2531(4) 0.048(2) Uani 1 1 d . . .
H16A H 0.3746 -0.1604 0.3010 0.072 Uiso 1 1 calc R . .
H16B H 0.4748 -0.1177 0.2494 0.072 Uiso 1 1 calc R . .
H16C H 0.4232 -0.1898 0.2215 0.072 Uiso 1 1 calc R . .
C32 C 0.7151(5) 0.5990(4) 0.1811(3) 0.0197(13) Uani 1 1 d . . .
C34 C 0.7648(5) 0.5604(4) 0.2992(3) 0.0153(12) Uani 1 1 d . . .
C38 C 0.8060(6) 0.4072(4) 0.3338(3) 0.0216(14) Uani 1 1 d . . .
H38 H 0.8098 0.3503 0.3231 0.026 Uiso 1 1 calc R . .
C36 C 0.7721(5) 0.4715(4) 0.2873(3) 0.0199(14) Uani 1 1 d . . .
H36 H 0.7521 0.4584 0.2448 0.024 Uiso 1 1 calc R . .
C41 C 0.8940(6) 0.3736(4) 0.5159(3) 0.0243(14) Uani 1 1 d . . .
C39 C 0.8367(6) 0.4233(4) 0.3996(3) 0.0199(13) Uani 1 1 d . . .
C33 C 0.7411(5) 0.6220(4) 0.2456(3) 0.0171(13) Uani 1 1 d . . .
C35 C 0.7893(5) 0.5752(4) 0.3667(3) 0.0182(13) Uani 1 1 d . . .
C37 C 0.8248(5) 0.5110(4) 0.4145(3) 0.0175(13) Uani 1 1 d . . .
H37 H 0.8418 0.5242 0.4578 0.021 Uiso 1 1 calc R . .
C31 C 0.7437(5) 0.7090(4) 0.2445(3) 0.0187(13) Uani 1 1 d . . .
C40 C 0.8722(6) 0.3575(4) 0.4485(3) 0.0234(14) Uani 1 1 d . . .
C42 C 0.8894(7) 0.2694(5) 0.4354(3) 0.0284(15) Uani 1 1 d . . .
N3 N 0.9068(6) 0.3855(4) 0.5710(3) 0.0368(15) Uani 1 1 d . . .
N2 N 0.6973(5) 0.5844(4) 0.1283(3) 0.0271(13) Uani 1 1 d . . .
N1 N 0.7455(6) 0.7798(4) 0.2338(3) 0.0300(13) Uani 1 1 d . . .
N4 N 0.9082(7) 0.1958(4) 0.4262(3) 0.0447(16) Uani 1 1 d . . .
Cl2 Cl 0.5383(3) 0.3108(2) 0.43969(15) 0.0275(7) Uani 0.50 1 d P A 1
C44 C 0.4124(6) 0.6304(4) 0.3392(3) 0.0235(14) Uani 1 1 d . . .
C47 C 0.4809(6) 0.4870(5) 0.4326(3) 0.0277(15) Uani 1 1 d . A .
H47 H 0.4675 0.4790 0.3872 0.033 Uiso 1 1 calc R . .
C46 C 0.4606(6) 0.5736(5) 0.4550(3) 0.0279(16) Uani 1 1 d . . .
C48 C 0.5183(6) 0.4162(5) 0.4743(3) 0.0278(15) Uani 1 1 d . . .
H48 H 0.5309 0.3603 0.4577 0.033 Uiso 0.50 1 calc PR A 2
C45 C 0.4220(6) 0.6430(5) 0.4100(3) 0.0293(16) Uani 1 1 d . . .
C43 C 0.3846(7) 0.7312(5) 0.4279(3) 0.0354(17) Uani 1 1 d U . .
N6 N 0.4067(5) 0.6221(4) 0.2822(3) 0.0332(14) Uani 1 1 d . . .
N5 N 0.3481(9) 0.8058(6) 0.4390(4) 0.071(2) Uani 1 1 d U . .
C55 C 0.3948(5) 0.5610(4) 0.1164(3) 0.0123(12) Uani 1 1 d . . .
H55 H 0.4217 0.5693 0.1585 0.015 Uiso 1 1 calc R . .
C56 C 0.3364(5) 0.4703(4) 0.0399(3) 0.0124(11) Uani 1 1 d . . .
H56 H 0.3260 0.4167 0.0296 0.015 Uiso 1 1 calc R . .
C52 C 0.3257(5) 0.6207(4) 0.0051(3) 0.0126(12) Uani 1 1 d . . .
C54 C 0.3106(5) 0.5378(4) -0.0061(3) 0.0139(12) Uani 1 1 d . . .
H54 H 0.2812 0.5298 -0.0475 0.017 Uiso 1 1 calc R . .
C57 C 0.3792(5) 0.4793(4) 0.1039(3) 0.0147(12) Uani 1 1 d . . .
C58 C 0.4052(5) 0.4104(4) 0.1514(3) 0.0149(12) Uani 1 1 d . . .
C60 C 0.3856(5) 0.3299(4) 0.1383(3) 0.0164(12) Uani 1 1 d . . .
C50 C 0.2484(5) 0.6686(4) -0.1060(3) 0.0165(12) Uani 1 1 d . . .
C49 C 0.2991(5) 0.7724(4) -0.0445(3) 0.0177(13) Uani 1 1 d . . .
C59 C 0.4466(5) 0.4161(4) 0.2160(3) 0.0179(13) Uani 1 1 d . . .
C53 C 0.3715(5) 0.6277(4) 0.0688(3) 0.0164(13) Uani 1 1 d . . .
C51 C 0.2963(5) 0.6851(4) -0.0457(3) 0.0158(12) Uani 1 1 d . . .
N7 N 0.2985(5) 0.8439(4) -0.0500(3) 0.0255(12) Uani 1 1 d . . .
N8 N 0.2087(5) 0.6561(4) -0.1539(3) 0.0264(12) Uani 1 1 d . . .
N9 N 0.4804(5) 0.4191(4) 0.2689(3) 0.0280(13) Uani 1 1 d . . .
N10 N 0.3666(5) 0.2663(4) 0.1266(3) 0.0253(12) Uani 1 1 d . . .
C65 C 0.0841(5) 0.6031(4) 0.2193(3) 0.0157(12) Uani 1 1 d . . .
C66 C 0.0378(5) 0.5061(4) 0.1435(3) 0.0136(12) Uani 1 1 d . . .
H66 H 0.0106 0.4958 0.1021 0.016 Uiso 1 1 calc R . .
C67 C 0.1123(5) 0.5380(4) 0.2669(3) 0.0151(12) Uani 1 1 d . . .
H67 H 0.1360 0.5487 0.3092 0.018 Uiso 1 1 calc R . .
C64 C 0.0478(5) 0.5904(4) 0.1539(3) 0.0146(12) Uani 1 1 d . . .
C63 C 0.0236(5) 0.6537(4) 0.1012(3) 0.0166(13) Uani 1 1 d . . .
C61 C 0.0357(5) 0.7401(4) 0.0995(3) 0.0167(13) Uani 1 1 d . . .
C69 C 0.1070(5) 0.4536(4) 0.2545(3) 0.0164(13) Uani 1 1 d . . .
C68 C 0.0659(5) 0.4406(4) 0.1908(3) 0.0152(12) Uani 1 1 d . . .
H68 H 0.0585 0.3857 0.1818 0.018 Uiso 1 1 calc R . .
C71 C 0.1765(6) 0.3972(4) 0.3681(3) 0.0197(13) Uani 1 1 d . . .
C62 C -0.0173(5) 0.6351(4) 0.0391(3) 0.0156(12) Uani 1 1 d . . .
C70 C 0.1385(6) 0.3862(4) 0.3028(3) 0.0172(13) Uani 1 1 d . . .
C72 C 0.1364(6) 0.3009(4) 0.2910(3) 0.0223(14) Uani 1 1 d . . .
N13 N 0.2044(5) 0.4035(4) 0.4211(3) 0.0303(13) Uani 1 1 d . . .
N11 N 0.0453(5) 0.8084(4) 0.0891(3) 0.0241(12) Uani 1 1 d . . .
N12 N -0.0506(5) 0.6237(4) -0.0106(3) 0.0259(12) Uani 1 1 d . . .
N14 N 0.1336(7) 0.2323(4) 0.2817(3) 0.0382(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C24 2.074(5) . ?
Fe1 C23 2.087(5) . ?
Fe1 C25 2.089(5) . ?
Fe1 C29 2.093(6) . ?
Fe1 C30 2.096(5) . ?
Fe1 C26 2.101(5) . ?
Fe1 C27 2.102(5) . ?
Fe1 C22 2.105(6) . ?
Fe1 C21 2.112(5) . ?
Fe1 C28 2.123(6) . ?
Cl4 C65 1.724(6) . ?
Cl3 C53 1.736(6) . ?
Fe2 C12 2.064(6) . ?
Fe2 C13 2.066(6) . ?
Fe2 C8 2.065(6) . ?
Fe2 C15 2.066(6) . ?
Fe2 C9 2.070(7) . ?
Fe2 C14 2.074(6) . ?
Fe2 C7 2.078(5) . ?
Fe2 C10 2.089(6) . ?
Fe2 C11 2.105(6) . ?
Fe2 C6 2.112(6) . ?
Cl1 C35 1.743(6) . ?
C14 C13 1.421(9) . ?
C14 C15 1.438(9) . ?
C14 H14 1.0000 . ?
C10 C6 1.433(8) . ?
C10 C9 1.437(9) . ?
C10 H10 1.0000 . ?
C7 C8 1.423(10) . ?
C7 C6 1.426(9) . ?
C7 H7 1.0000 . ?
C15 C11 1.437(9) . ?
C15 H15 1.0000 . ?
C12 C13 1.432(9) . ?
C12 C11 1.442(8) . ?
C12 H12 1.0000 . ?
C13 H13 1.0000 . ?
C11 C11 1.433(13) 2_676 ?
C6 C5 1.499(9) . ?
C8 C9 1.414(9) . ?
C8 H8 1.0000 . ?
C9 H9 1.0000 . ?
C5 C4 1.561(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 C3 1.528(9) . ?
C4 C2 1.533(9) . ?
C4 C1 1.531(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C21 C22 1.415(7) . ?
C21 C25 1.421(8) . ?
C21 C20 1.496(8) . ?
C22 C23 1.418(9) . ?
C22 H22 1.0000 . ?
C28 C27 1.415(8) . ?
C28 C29 1.420(8) . ?
C28 H28 1.0000 . ?
C29 C30 1.423(8) . ?
C29 H29 1.0000 . ?
C26 C30 1.432(8) . ?
C26 C27 1.435(7) . ?
C26 C26 1.456(11) 2_655 ?
C20 C19 1.558(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C27 H27 1.0000 . ?
C19 C17 1.509(9) . ?
C19 C16 1.528(9) . ?
C19 C18 1.535(8) . ?
C30 H30 1.0000 . ?
C23 C24 1.431(9) . ?
C23 H23 1.0000 . ?
C25 C24 1.442(9) . ?
C25 H25 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 H24 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C32 N2 1.138(7) . ?
C32 C33 1.437(7) . ?
C34 C33 1.402(8) . ?
C34 C35 1.443(7) . ?
C34 C36 1.456(8) . ?
C38 C36 1.346(9) . ?
C38 C39 1.445(8) . ?
C38 H38 0.9500 . ?
C36 H36 0.9500 . ?
C41 N3 1.149(7) . ?
C41 C40 1.437(8) . ?
C39 C40 1.396(9) . ?
C39 C37 1.438(8) . ?
C33 C31 1.423(9) . ?
C35 C37 1.365(9) . ?
C37 H37 0.9500 . ?
C31 N1 1.161(8) . ?
C40 C42 1.422(9) . ?
C42 N4 1.173(9) . ?
Cl2 C48 1.825(8) . ?
C44 N6 1.149(7) . ?
C44 C45 1.441(8) . ?
C47 C48 1.363(10) . ?
C47 C46 1.446(10) . ?
C47 H47 0.9500 . ?
C46 C45 1.389(10) . ?
C46 C48 1.470(8) 2_666 ?
C48 C46 1.470(8) 2_666 ?
C48 H48 0.9500 . ?
C45 C43 1.416(11) . ?
C43 N5 1.175(11) . ?
C55 C53 1.374(8) . ?
C55 C57 1.431(8) . ?
C55 H55 0.9500 . ?
C56 C54 1.366(8) . ?
C56 C57 1.440(7) . ?
C56 H56 0.9500 . ?
C52 C51 1.398(8) . ?
C52 C54 1.440(8) . ?
C52 C53 1.444(7) . ?
C54 H54 0.9500 . ?
C57 C58 1.400(8) . ?
C58 C59 1.431(8) . ?
C58 C60 1.433(8) . ?
C60 N10 1.158(8) . ?
C50 N8 1.150(7) . ?
C50 C51 1.439(8) . ?
C49 N7 1.158(8) . ?
C49 C51 1.431(8) . ?
C59 N9 1.166(7) . ?
C65 C67 1.361(8) . ?
C65 C64 1.449(7) . ?
C66 C68 1.363(8) . ?
C66 C64 1.439(8) . ?
C66 H66 0.9500 . ?
C67 C69 1.429(8) . ?
C67 H67 0.9500 . ?
C64 C63 1.408(8) . ?
C63 C62 1.442(7) . ?
C63 C61 1.447(9) . ?
C61 N11 1.148(8) . ?
C69 C70 1.399(8) . ?
C69 C68 1.443(7) . ?
C68 H68 0.9500 . ?
C71 N13 1.149(7) . ?
C71 C70 1.448(8) . ?
C62 N12 1.140(7) . ?
C70 C72 1.429(8) . ?
C72 N14 1.153(8) . ?

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
C24 Fe1 C23 40.2(3) . . ?
C24 Fe1 C25 40.5(2) . . ?
C23 Fe1 C25 67.0(2) . . ?
C24 Fe1 C29 109.8(3) . . ?
C23 Fe1 C29 128.7(2) . . ?
C25 Fe1 C29 121.8(2) . . ?
C24 Fe1 C30 125.9(2) . . ?
C23 Fe1 C30 163.8(2) . . ?
C25 Fe1 C30 107.7(2) . . ?
C29 Fe1 C30 39.7(2) . . ?
C24 Fe1 C26 162.1(2) . . ?
C23 Fe1 C26 155.7(2) . . ?
C25 Fe1 C26 125.0(2) . . ?
C29 Fe1 C26 66.4(2) . . ?
C30 Fe1 C26 39.9(2) . . ?
C24 Fe1 C27 156.6(2) . . ?
C23 Fe1 C27 122.7(2) . . ?
C25 Fe1 C27 161.9(2) . . ?
C29 Fe1 C27 66.1(2) . . ?
C30 Fe1 C27 67.0(2) . . ?
C26 Fe1 C27 39.9(2) . . ?
C24 Fe1 C22 67.2(3) . . ?
C23 Fe1 C22 39.5(2) . . ?
C25 Fe1 C22 66.4(2) . . ?
C29 Fe1 C22 164.9(2) . . ?
C30 Fe1 C22 154.2(2) . . ?
C26 Fe1 C22 121.2(2) . . ?
C27 Fe1 C22 110.3(2) . . ?
C24 Fe1 C21 67.3(2) . . ?
C23 Fe1 C21 66.4(2) . . ?
C25 Fe1 C21 39.5(2) . . ?
C29 Fe1 C21 154.9(2) . . ?
C30 Fe1 C21 120.1(2) . . ?
C26 Fe1 C21 108.2(2) . . ?
C27 Fe1 C21 126.6(2) . . ?
C22 Fe1 C21 39.2(2) . . ?
C24 Fe1 C28 122.9(2) . . ?
C23 Fe1 C28 111.7(2) . . ?
C25 Fe1 C28 156.7(2) . . ?
C29 Fe1 C28 39.4(2) . . ?
C30 Fe1 C28 66.6(2) . . ?
C26 Fe1 C28 66.2(2) . . ?
C27 Fe1 C28 39.1(2) . . ?
C22 Fe1 C28 128.7(2) . . ?
C21 Fe1 C28 163.3(2) . . ?
C12 Fe2 C13 40.6(3) . . ?
C12 Fe2 C8 124.0(3) . . ?
C13 Fe2 C8 107.9(3) . . ?
C12 Fe2 C15 67.9(2) . . ?
C13 Fe2 C15 68.0(2) . . ?
C8 Fe2 C15 158.0(3) . . ?
C12 Fe2 C9 159.0(3) . . ?
C13 Fe2 C9 122.6(3) . . ?
C8 Fe2 C9 40.0(3) . . ?
C15 Fe2 C9 122.6(3) . . ?
C12 Fe2 C14 67.8(2) . . ?
C13 Fe2 C14 40.1(2) . . ?
C8 Fe2 C14 122.3(3) . . ?
C15 Fe2 C14 40.6(2) . . ?
C9 Fe2 C14 107.3(3) . . ?
C12 Fe2 C7 109.3(2) . . ?
C13 Fe2 C7 123.7(2) . . ?
C8 Fe2 C7 40.2(3) . . ?
C15 Fe2 C7 160.0(3) . . ?
C9 Fe2 C7 67.4(3) . . ?
C14 Fe2 C7 158.5(3) . . ?
C12 Fe2 C10 159.3(3) . . ?
C13 Fe2 C10 158.9(3) . . ?
C8 Fe2 C10 67.1(3) . . ?
C15 Fe2 C10 108.4(3) . . ?
C9 Fe2 C10 40.4(3) . . ?
C14 Fe2 C10 123.7(2) . . ?
C7 Fe2 C10 66.7(2) . . ?
C12 Fe2 C11 40.5(2) . . ?
C13 Fe2 C11 68.2(3) . . ?
C8 Fe2 C11 160.3(3) . . ?
C15 Fe2 C11 40.3(2) . . ?
C9 Fe2 C11 158.6(3) . . ?
C14 Fe2 C11 68.0(2) . . ?
C7 Fe2 C11 124.6(3) . . ?
C10 Fe2 C11 123.5(3) . . ?
C12 Fe2 C6 123.9(2) . . ?
C13 Fe2 C6 159.3(2) . . ?
C8 Fe2 C6 67.5(3) . . ?
C15 Fe2 C6 124.0(3) . . ?
C9 Fe2 C6 67.8(2) . . ?
C14 Fe2 C6 159.6(2) . . ?
C7 Fe2 C6 39.8(2) . . ?
C10 Fe2 C6 39.9(2) . . ?
C11 Fe2 C6 108.9(2) . . ?
C13 C14 C15 108.0(6) . . ?
C13 C14 Fe2 69.6(3) . . ?
C15 C14 Fe2 69.4(3) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
Fe2 C14 H14 126.0 . . ?
C6 C10 C9 108.8(6) . . ?
C6 C10 Fe2 70.9(3) . . ?
C9 C10 Fe2 69.1(4) . . ?
C6 C10 H10 125.6 . . ?
C9 C10 H10 125.6 . . ?
Fe2 C10 H10 125.6 . . ?
C8 C7 C6 109.0(6) . . ?
C8 C7 Fe2 69.4(3) . . ?
C6 C7 Fe2 71.4(3) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
Fe2 C7 H7 125.5 . . ?
C14 C15 C11 108.7(5) . . ?
C14 C15 Fe2 70.0(3) . . ?
C11 C15 Fe2 71.3(3) . . ?
C14 C15 H15 125.6 . . ?
C11 C15 H15 125.6 . . ?
Fe2 C15 H15 125.6 . . ?
C13 C12 C11 108.9(5) . . ?
C13 C12 Fe2 69.8(4) . . ?
C11 C12 Fe2 71.3(3) . . ?
C13 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
Fe2 C12 H12 125.6 . . ?
C14 C13 C12 108.0(6) . . ?
C14 C13 Fe2 70.2(4) . . ?
C12 C13 Fe2 69.6(3) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Fe2 C13 H13 126.0 . . ?
C11 C11 C15 125.8(7) 2_676 . ?
C11 C11 C12 127.6(7) 2_676 . ?
C15 C11 C12 106.4(6) . . ?
C11 C11 Fe2 124.1(5) 2_676 . ?
C15 C11 Fe2 68.4(3) . . ?
C12 C11 Fe2 68.2(3) . . ?
C7 C6 C10 106.5(6) . . ?
C7 C6 C5 127.1(6) . . ?
C10 C6 C5 126.3(6) . . ?
C7 C6 Fe2 68.8(3) . . ?
C10 C6 Fe2 69.2(3) . . ?
C5 C6 Fe2 124.0(4) . . ?
C9 C8 C7 108.3(6) . . ?
C9 C8 Fe2 70.2(4) . . ?
C7 C8 Fe2 70.4(3) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe2 C8 H8 125.8 . . ?
C8 C9 C10 107.4(6) . . ?
C8 C9 Fe2 69.8(4) . . ?
C10 C9 Fe2 70.5(4) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
Fe2 C9 H9 126.3 . . ?
C6 C5 C4 115.1(5) . . ?
C6 C5 H5A 108.5 . . ?
C4 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C3 C4 C2 109.3(5) . . ?
C3 C4 C1 109.9(6) . . ?
C2 C4 C1 110.6(6) . . ?
C3 C4 C5 110.4(5) . . ?
C2 C4 C5 109.9(6) . . ?
C1 C4 C5 106.6(5) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C22 C21 C25 108.1(5) . . ?
C22 C21 C20 126.1(5) . . ?
C25 C21 C20 125.8(5) . . ?
C22 C21 Fe1 70.1(3) . . ?
C25 C21 Fe1 69.4(3) . . ?
C20 C21 Fe1 124.1(3) . . ?
C21 C22 C23 108.4(5) . . ?
C21 C22 Fe1 70.7(3) . . ?
C23 C22 Fe1 69.5(3) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
Fe1 C22 H22 125.8 . . ?
C27 C28 C29 107.7(5) . . ?
C27 C28 Fe1 69.6(3) . . ?
C29 C28 Fe1 69.2(3) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 H28 126.1 . . ?
Fe1 C28 H28 126.1 . . ?
C28 C29 C30 109.1(5) . . ?
C28 C29 Fe1 71.5(3) . . ?
C30 C29 Fe1 70.2(3) . . ?
C28 C29 H29 125.4 . . ?
C30 C29 H29 125.4 . . ?
Fe1 C29 H29 125.4 . . ?
C30 C26 C27 107.9(5) . . ?
C30 C26 C26 126.0(6) . 2_655 ?
C27 C26 C26 126.1(6) . 2_655 ?
C30 C26 Fe1 69.8(3) . . ?
C27 C26 Fe1 70.1(3) . . ?
C26 C26 Fe1 123.7(5) 2_655 . ?
C21 C20 C19 114.8(4) . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C28 C27 C26 108.2(5) . . ?
C28 C27 Fe1 71.2(3) . . ?
C26 C27 Fe1 70.0(3) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
Fe1 C27 H27 125.9 . . ?
C17 C19 C16 110.0(6) . . ?
C17 C19 C18 110.0(5) . . ?
C16 C19 C18 109.5(5) . . ?
C17 C19 C20 110.4(5) . . ?
C16 C19 C20 106.6(5) . . ?
C18 C19 C20 110.3(5) . . ?
C29 C30 C26 107.0(5) . . ?
C29 C30 Fe1 70.0(3) . . ?
C26 C30 Fe1 70.3(3) . . ?
C29 C30 H30 126.5 . . ?
C26 C30 H30 126.5 . . ?
Fe1 C30 H30 126.5 . . ?
C22 C23 C24 108.5(5) . . ?
C22 C23 Fe1 70.9(3) . . ?
C24 C23 Fe1 69.4(3) . . ?
C22 C23 H23 125.7 . . ?
C24 C23 H23 125.7 . . ?
Fe1 C23 H23 125.7 . . ?
C21 C25 C24 108.3(5) . . ?
C21 C25 Fe1 71.1(3) . . ?
C24 C25 Fe1 69.2(3) . . ?
C21 C25 H25 125.9 . . ?
C24 C25 H25 125.9 . . ?
Fe1 C25 H25 125.9 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C24 C25 106.7(6) . . ?
C23 C24 Fe1 70.3(3) . . ?
C25 C24 Fe1 70.3(3) . . ?
C23 C24 H24 126.6 . . ?
C25 C24 H24 126.6 . . ?
Fe1 C24 H24 126.6 . . ?
C19 C17 H17A 109.5 . . ?
C19 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C19 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C16 H16A 109.5 . . ?
C19 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C19 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C32 C33 176.1(7) . . ?
C33 C34 C35 126.0(5) . . ?
C33 C34 C36 119.4(5) . . ?
C35 C34 C36 114.5(5) . . ?
C36 C38 C39 121.0(6) . . ?
C36 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C36 C34 123.1(5) . . ?
C38 C36 H36 118.5 . . ?
C34 C36 H36 118.5 . . ?
N3 C41 C40 177.2(7) . . ?
C40 C39 C37 120.4(5) . . ?
C40 C39 C38 122.0(6) . . ?
C37 C39 C38 117.6(5) . . ?
C34 C33 C31 127.8(5) . . ?
C34 C33 C32 120.3(5) . . ?
C31 C33 C32 111.8(5) . . ?
C37 C35 C34 123.4(5) . . ?
C37 C35 Cl1 117.4(4) . . ?
C34 C35 Cl1 119.2(5) . . ?
C35 C37 C39 120.2(5) . . ?
C35 C37 H37 119.9 . . ?
C39 C37 H37 119.9 . . ?
N1 C31 C33 170.5(6) . . ?
C39 C40 C42 122.6(5) . . ?
C39 C40 C41 122.5(6) . . ?
C42 C40 C41 114.9(6) . . ?
N4 C42 C40 177.1(8) . . ?
N6 C44 C45 178.0(7) . . ?
C48 C47 C46 122.4(6) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C45 C46 C47 119.5(6) . . ?
C45 C46 C48 123.0(7) . 2_666 ?
C47 C46 C48 117.4(6) . 2_666 ?
C47 C48 C46 120.1(7) . 2_666 ?
C47 C48 Cl2 117.7(5) . . ?
C46 C48 Cl2 122.1(5) 2_666 . ?
C47 C48 H48 119.9 . . ?
C46 C48 H48 119.9 2_666 . ?
Cl2 C48 H48 2.3 . . ?
C46 C45 C43 125.1(6) . . ?
C46 C45 C44 121.6(7) . . ?
C43 C45 C44 113.3(6) . . ?
N5 C43 C45 175.1(8) . . ?
C53 C55 C57 121.3(5) . . ?
C53 C55 H55 119.4 . . ?
C57 C55 H55 119.4 . . ?
C54 C56 C57 120.7(5) . . ?
C54 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C51 C52 C54 118.2(5) . . ?
C51 C52 C53 126.7(5) . . ?
C54 C52 C53 115.2(5) . . ?
C56 C54 C52 123.2(5) . . ?
C56 C54 H54 118.4 . . ?
C52 C54 H54 118.4 . . ?
C58 C57 C55 121.8(5) . . ?
C58 C57 C56 120.9(5) . . ?
C55 C57 C56 117.3(5) . . ?
C57 C58 C59 123.2(5) . . ?
C57 C58 C60 120.6(5) . . ?
C59 C58 C60 116.1(5) . . ?
N10 C60 C58 177.9(7) . . ?
N8 C50 C51 179.2(6) . . ?
N7 C49 C51 173.3(6) . . ?
N9 C59 C58 178.7(6) . . ?
C55 C53 C52 122.3(5) . . ?
C55 C53 Cl3 117.7(4) . . ?
C52 C53 Cl3 119.9(4) . . ?
C52 C51 C49 127.9(5) . . ?
C52 C51 C50 120.0(5) . . ?
C49 C51 C50 112.0(5) . . ?
C67 C65 C64 121.8(5) . . ?
C67 C65 Cl4 117.4(4) . . ?
C64 C65 Cl4 120.8(4) . . ?
C68 C66 C64 122.3(5) . . ?
C68 C66 H66 118.8 . . ?
C64 C66 H66 118.8 . . ?
C65 C67 C69 121.3(5) . . ?
C65 C67 H67 119.4 . . ?
C69 C67 H67 119.4 . . ?
C63 C64 C66 119.1(5) . . ?
C63 C64 C65 124.7(5) . . ?
C66 C64 C65 116.1(5) . . ?
C64 C63 C62 120.0(5) . . ?
C64 C63 C61 127.9(5) . . ?
C62 C63 C61 112.0(5) . . ?
N11 C61 C63 171.1(6) . . ?
C70 C69 C67 121.3(5) . . ?
C70 C69 C68 121.0(5) . . ?
C67 C69 C68 117.7(5) . . ?
C66 C68 C69 120.6(5) . . ?
C66 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
N13 C71 C70 177.4(7) . . ?
N12 C62 C63 177.3(6) . . ?
C69 C70 C72 122.4(5) . . ?
C69 C70 C71 122.7(5) . . ?
C72 C70 C71 114.9(5) . . ?
N14 C72 C70 179.4(7) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.597
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.163
_database_code_depnum_ccdc_archive 'CCDC 992524'
