# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H48 Cl Fe N4'
_chemical_formula_weight         700.14

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.723(8)
_cell_length_b                   13.108(9)
_cell_length_c                   13.974(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.869(8)
_cell_angle_gamma                90
_cell_volume                     1929(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3365
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      23.88

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             742
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.493
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6091
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4576
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.484
_diffrn_reflns_theta_max         27.802
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.503
_diffrn_reflns_point_group_measured_fraction_full 0.522
_reflns_number_total             4576
_reflns_number_gt                3629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1044P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
No quotients, so Flack parameter determined by classical intensity fit 
;
_refine_ls_abs_structure_Flack   0.13(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4576
_refine_ls_number_parameters     446
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1777
_refine_ls_wR_factor_gt          0.1540
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.006

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.16492(11) 0.23789(13) 0.18181(7) 0.0191(2) Uani 1 1 d . . . . .
Cl1 Cl 0.12484(19) 0.2477(3) 0.01753(13) 0.0356(5) Uani 1 1 d . . . . .
N1 N 0.4482(8) 0.1936(6) 0.2516(6) 0.0232(19) Uani 1 1 d . . . . .
N2 N 0.3361(7) 0.0620(6) 0.2733(7) 0.0259(19) Uani 1 1 d . . . . .
N3 N 0.0376(7) 0.4086(6) 0.2816(7) 0.0209(18) Uani 1 1 d . . . . .
N4 N -0.0807(7) 0.2747(5) 0.2544(6) 0.0242(18) Uani 1 1 d . . . . .
C1 C 0.0411(9) 0.3075(7) 0.2503(7) 0.0184(19) Uani 1 1 d . . . . .
C2 C 0.3225(7) 0.1611(7) 0.2473(7) 0.0187(19) Uani 1 1 d . . . . .
C3 C 0.5310(9) 0.1164(8) 0.2808(8) 0.031(3) Uani 1 1 d . . . . .
H3 H 0.6208 0.1220 0.2906 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4693(9) 0.0339(8) 0.2933(8) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.5042 -0.0315 0.3117 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4836(10) 0.2960(7) 0.2282(7) 0.021(2) Uani 1 1 d . . . . .
C6 C 0.4986(7) 0.3165(7) 0.1340(7) 0.0219(19) Uani 1 1 d . . . . .
C7 C 0.5384(9) 0.4144(8) 0.1166(8) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.5481 0.4313 0.0523 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5643(9) 0.4872(8) 0.1867(8) 0.029(2) Uani 1 1 d . . . . .
C9 C 0.5486(8) 0.4632(8) 0.2811(7) 0.026(2) Uani 1 1 d . . . . .
H9 H 0.5644 0.5140 0.3304 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5109(10) 0.3675(8) 0.3040(8) 0.029(3) Uani 1 1 d . . . . .
C11 C 0.5028(11) 0.3370(7) 0.4064(6) 0.031(2) Uani 1 1 d . . . . .
H11A H 0.5206 0.3964 0.4495 0.046 Uiso 1 1 calc R U . . .
H11B H 0.5651 0.2833 0.4286 0.046 Uiso 1 1 calc R U . . .
H11C H 0.4173 0.3114 0.4079 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6089(13) 0.5927(10) 0.1672(10) 0.051(3) Uani 1 1 d . . . . .
H12A H 0.6915 0.5883 0.1471 0.077 Uiso 1 1 calc R U . . .
H12B H 0.6171 0.6338 0.2266 0.077 Uiso 1 1 calc R U . . .
H12C H 0.5471 0.6246 0.1152 0.077 Uiso 1 1 calc R U . . .
C13 C 0.4723(7) 0.2360(11) 0.0548(6) 0.036(2) Uani 1 1 d . . . . .
H13A H 0.5175 0.1730 0.0778 0.054 Uiso 1 1 calc R U . . .
H13B H 0.5014 0.2605 -0.0035 0.054 Uiso 1 1 calc R U . . .
H13C H 0.3808 0.2223 0.0388 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2398(8) -0.0084(7) 0.2858(7) 0.0193(19) Uani 1 1 d . . . . .
C15 C 0.2173(9) -0.0250(8) 0.3787(9) 0.025(2) Uani 1 1 d . . . . .
C16 C 0.1356(10) -0.1034(8) 0.3916(10) 0.038(3) Uani 1 1 d . . . . .
H16 H 0.1202 -0.1167 0.4552 0.046 Uiso 1 1 calc R U . . .
C17 C 0.0746(8) -0.1643(7) 0.3133(8) 0.028(2) Uani 1 1 d . . . . .
C18 C 0.0953(9) -0.1421(8) 0.2221(8) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.0512 -0.1799 0.1682 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1803(10) -0.0648(8) 0.2054(9) 0.028(3) Uani 1 1 d . . . . .
C20 C 0.2031(11) -0.0458(8) 0.1043(8) 0.044(3) Uani 1 1 d . . . . .
H20A H 0.2176 0.0272 0.0959 0.066 Uiso 1 1 calc R U . . .
H20B H 0.1287 -0.0678 0.0568 0.066 Uiso 1 1 calc R U . . .
H20C H 0.2778 -0.0843 0.0942 0.066 Uiso 1 1 calc R U . . .
C21 C -0.0082(9) -0.2538(10) 0.3309(8) 0.041(2) Uani 1 1 d . . . . .
H21A H -0.0666 -0.2708 0.2703 0.061 Uiso 1 1 calc R U . . .
H21B H -0.0570 -0.2354 0.3810 0.061 Uiso 1 1 calc R U . . .
H21C H 0.0456 -0.3129 0.3528 0.061 Uiso 1 1 calc R U . . .
C22 C 0.2795(11) 0.0443(10) 0.4601(8) 0.041(3) Uani 1 1 d . . . . .
H22A H 0.2387 0.0353 0.5167 0.061 Uiso 1 1 calc R U . . .
H22B H 0.2704 0.1154 0.4382 0.061 Uiso 1 1 calc R U . . .
H22C H 0.3699 0.0273 0.4783 0.061 Uiso 1 1 calc R U . . .
C23 C -0.0789(9) 0.4335(8) 0.3029(7) 0.029(2) Uani 1 1 d . . . . .
H23 H -0.1026 0.4980 0.3250 0.035 Uiso 1 1 calc R U . . .
C24 C -0.1531(9) 0.3500(8) 0.2870(8) 0.030(3) Uani 1 1 d . . . . .
H24 H -0.2383 0.3440 0.2962 0.036 Uiso 1 1 calc R U . . .
C25 C 0.1395(9) 0.4791(7) 0.2925(8) 0.025(2) Uani 1 1 d . . . . .
C26 C 0.1524(9) 0.5420(8) 0.2135(8) 0.024(2) Uani 1 1 d . . . . .
C27 C 0.2472(9) 0.6182(7) 0.2308(8) 0.026(2) Uani 1 1 d . . . . .
H27 H 0.2620 0.6594 0.1782 0.031 Uiso 1 1 calc R U . . .
C28 C 0.3199(8) 0.6344(8) 0.3239(8) 0.028(2) Uani 1 1 d . . . . .
C29 C 0.3097(8) 0.5711(8) 0.3980(7) 0.025(2) Uani 1 1 d . . . . .
H29 H 0.3639 0.5807 0.4595 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2208(9) 0.4913(8) 0.3864(8) 0.024(2) Uani 1 1 d . . . . .
C31 C 0.2050(12) 0.4218(9) 0.4672(8) 0.039(3) Uani 1 1 d . . . . .
H31A H 0.2702 0.4369 0.5247 0.059 Uiso 1 1 calc R U . . .
H31B H 0.2137 0.3510 0.4472 0.059 Uiso 1 1 calc R U . . .
H31C H 0.1207 0.4318 0.4831 0.059 Uiso 1 1 calc R U . . .
C32 C 0.4105(9) 0.7242(9) 0.3388(9) 0.044(3) Uani 1 1 d . . . . .
H32A H 0.3915 0.7674 0.3914 0.066 Uiso 1 1 calc R U . . .
H32B H 0.4005 0.7641 0.2785 0.066 Uiso 1 1 calc R U . . .
H32C H 0.4980 0.6993 0.3560 0.066 Uiso 1 1 calc R U . . .
C33 C 0.0630(11) 0.5263(9) 0.1139(8) 0.043(3) Uani 1 1 d . . . . .
H33A H 0.0756 0.4577 0.0894 0.065 Uiso 1 1 calc R U . . .
H33B H 0.0821 0.5772 0.0674 0.065 Uiso 1 1 calc R U . . .
H33C H -0.0254 0.5339 0.1218 0.065 Uiso 1 1 calc R U . . .
C34 C -0.1287(8) 0.1743(8) 0.2292(7) 0.021(2) Uani 1 1 d . . . . .
C35 C -0.1158(8) 0.1024(7) 0.3045(8) 0.020(2) Uani 1 1 d . . . . .
C36 C -0.1679(8) 0.0052(8) 0.2803(7) 0.023(2) Uani 1 1 d . . . . .
H36 H -0.1602 -0.0449 0.3301 0.027 Uiso 1 1 calc R U . . .
C37 C -0.2293(8) -0.0210(8) 0.1881(8) 0.024(2) Uani 1 1 d . . . . .
C38 C -0.2394(8) 0.0546(8) 0.1141(7) 0.028(2) Uani 1 1 d . . . . .
H38 H -0.2814 0.0382 0.0499 0.033 Uiso 1 1 calc R U . . .
C39 C -0.1895(8) 0.1522(8) 0.1332(7) 0.026(2) Uani 1 1 d . . . . .
C40 C -0.2026(7) 0.2324(9) 0.0566(6) 0.0272(19) Uani 1 1 d . . . . .
H40A H -0.1210 0.2418 0.0358 0.041 Uiso 1 1 calc R U . . .
H40B H -0.2284 0.2967 0.0829 0.041 Uiso 1 1 calc R U . . .
H40C H -0.2670 0.2114 0.0006 0.041 Uiso 1 1 calc R U . . .
C41 C -0.2894(11) -0.1245(8) 0.1640(10) 0.042(3) Uani 1 1 d . . . . .
H41A H -0.2391 -0.1632 0.1247 0.063 Uiso 1 1 calc R U . . .
H41B H -0.3760 -0.1157 0.1272 0.063 Uiso 1 1 calc R U . . .
H41C H -0.2919 -0.1616 0.2245 0.063 Uiso 1 1 calc R U . . .
C42 C -0.0534(11) 0.1291(8) 0.4079(7) 0.034(2) Uani 1 1 d . . . . .
H42A H 0.0285 0.1622 0.4075 0.051 Uiso 1 1 calc R U . . .
H42B H -0.0397 0.0667 0.4471 0.051 Uiso 1 1 calc R U . . .
H42C H -0.1084 0.1756 0.4359 0.051 Uiso 1 1 calc R U . . .


_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 C1 1.998(9) . ?
Fe1 C2 2.030(8) . ?
Fe1 Cl1 2.258(3) . ?
N1 C3 1.357(13) . ?
N1 C2 1.404(11) . ?
N1 C5 1.449(11) . ?
N2 C2 1.349(13) . ?
N2 C14 1.421(11) . ?
N2 C4 1.451(12) . ?
N3 C23 1.377(12) . ?
N3 C1 1.399(11) . ?
N3 C25 1.417(12) . ?
N4 C24 1.386(11) . ?
N4 C1 1.386(11) . ?
N4 C34 1.432(12) . ?
C3 C4 1.297(14) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.382(13) . ?
C5 C10 1.404(14) . ?
C6 C7 1.388(14) . ?
C6 C13 1.517(15) . ?
C7 C8 1.358(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(14) . ?
C8 C12 1.505(15) . ?
C9 C10 1.375(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.504(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.382(14) . ?
C14 C19 1.394(15) . ?
C15 C16 1.384(14) . ?
C15 C22 1.510(15) . ?
C16 C17 1.412(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(15) . ?
C17 C21 1.519(14) . ?
C18 C19 1.411(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.500(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.347(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.407(14) . ?
C25 C30 1.441(15) . ?
C26 C27 1.413(13) . ?
C26 C33 1.548(15) . ?
C27 C28 1.401(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.347(14) . ?
C28 C32 1.516(14) . ?
C29 C30 1.404(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.485(15) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.400(14) . ?
C34 C39 1.407(14) . ?
C35 C36 1.406(13) . ?
C35 C42 1.515(14) . ?
C36 C37 1.375(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.421(14) . ?
C37 C41 1.513(14) . ?
C38 C39 1.393(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.487(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C2 125.6(3) . . ?
C1 Fe1 Cl1 116.4(3) . . ?
C2 Fe1 Cl1 118.0(3) . . ?
C3 N1 C2 110.8(8) . . ?
C3 N1 C5 125.0(8) . . ?
C2 N1 C5 124.2(8) . . ?
C2 N2 C14 127.9(7) . . ?
C2 N2 C4 110.5(8) . . ?
C14 N2 C4 121.6(8) . . ?
C23 N3 C1 111.8(8) . . ?
C23 N3 C25 122.3(8) . . ?
C1 N3 C25 125.9(8) . . ?
C24 N4 C1 112.5(8) . . ?
C24 N4 C34 122.5(7) . . ?
C1 N4 C34 125.0(7) . . ?
N4 C1 N3 101.6(7) . . ?
N4 C1 Fe1 126.4(7) . . ?
N3 C1 Fe1 130.0(7) . . ?
N2 C2 N1 103.0(7) . . ?
N2 C2 Fe1 129.6(7) . . ?
N1 C2 Fe1 125.4(7) . . ?
C4 C3 N1 110.0(8) . . ?
C4 C3 H3 125.0 . . ?
N1 C3 H3 125.0 . . ?
C3 C4 N2 105.7(9) . . ?
C3 C4 H4 127.2 . . ?
N2 C4 H4 127.2 . . ?
C6 C5 C10 123.0(9) . . ?
C6 C5 N1 118.6(9) . . ?
C10 C5 N1 118.3(9) . . ?
C5 C6 C7 116.2(9) . . ?
C5 C6 C13 121.4(9) . . ?
C7 C6 C13 122.4(9) . . ?
C8 C7 C6 123.4(10) . . ?
C8 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C7 C8 C9 118.6(10) . . ?
C7 C8 C12 122.9(10) . . ?
C9 C8 C12 118.5(10) . . ?
C10 C9 C8 121.2(10) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C5 117.5(10) . . ?
C9 C10 C11 122.4(10) . . ?
C5 C10 C11 120.0(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 122.6(9) . . ?
C15 C14 N2 118.5(9) . . ?
C19 C14 N2 118.6(9) . . ?
C14 C15 C16 117.8(10) . . ?
C14 C15 C22 118.8(9) . . ?
C16 C15 C22 123.3(11) . . ?
C15 C16 C17 122.1(11) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 118.0(9) . . ?
C18 C17 C21 121.3(9) . . ?
C16 C17 C21 120.7(10) . . ?
C17 C18 C19 122.1(10) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C18 117.3(10) . . ?
C14 C19 C20 122.7(9) . . ?
C18 C19 C20 120.0(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N3 107.6(9) . . ?
C24 C23 H23 126.2 . . ?
N3 C23 H23 126.2 . . ?
C23 C24 N4 106.5(7) . . ?
C23 C24 H24 126.7 . . ?
N4 C24 H24 126.7 . . ?
C26 C25 N3 119.1(9) . . ?
C26 C25 C30 121.1(9) . . ?
N3 C25 C30 119.5(9) . . ?
C25 C26 C27 117.0(9) . . ?
C25 C26 C33 119.5(9) . . ?
C27 C26 C33 123.5(10) . . ?
C28 C27 C26 121.5(10) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 120.6(9) . . ?
C29 C28 C32 121.1(10) . . ?
C27 C28 C32 118.3(10) . . ?
C28 C29 C30 121.4(9) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 118.0(9) . . ?
C29 C30 C31 122.8(10) . . ?
C25 C30 C31 119.2(9) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 122.7(9) . . ?
C35 C34 N4 117.0(9) . . ?
C39 C34 N4 120.2(9) . . ?
C34 C35 C36 116.8(9) . . ?
C34 C35 C42 121.6(9) . . ?
C36 C35 C42 121.5(10) . . ?
C37 C36 C35 123.3(9) . . ?
C37 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C36 C37 C38 117.7(9) . . ?
C36 C37 C41 122.7(10) . . ?
C38 C37 C41 119.5(9) . . ?
C39 C38 C37 121.9(9) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C34 117.6(9) . . ?
C38 C39 C40 122.0(9) . . ?
C34 C39 C40 120.3(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 N4 C1 N3 -0.7(11) . . . . ?
C34 N4 C1 N3 180.0(9) . . . . ?
C24 N4 C1 Fe1 -165.7(8) . . . . ?
C34 N4 C1 Fe1 15.0(14) . . . . ?
C23 N3 C1 N4 0.1(11) . . . . ?
C25 N3 C1 N4 179.3(10) . . . . ?
C23 N3 C1 Fe1 164.4(8) . . . . ?
C25 N3 C1 Fe1 -16.5(15) . . . . ?
C14 N2 C2 N1 177.0(10) . . . . ?
C4 N2 C2 N1 -0.1(11) . . . . ?
C14 N2 C2 Fe1 -18.5(15) . . . . ?
C4 N2 C2 Fe1 164.5(7) . . . . ?
C3 N1 C2 N2 -1.1(11) . . . . ?
C5 N1 C2 N2 179.1(9) . . . . ?
C3 N1 C2 Fe1 -166.5(7) . . . . ?
C5 N1 C2 Fe1 13.7(13) . . . . ?
C2 N1 C3 C4 2.0(13) . . . . ?
C5 N1 C3 C4 -178.2(10) . . . . ?
N1 C3 C4 N2 -2.0(13) . . . . ?
C2 N2 C4 C3 1.3(12) . . . . ?
C14 N2 C4 C3 -176.0(10) . . . . ?
C3 N1 C5 C6 87.6(14) . . . . ?
C2 N1 C5 C6 -92.6(10) . . . . ?
C3 N1 C5 C10 -87.4(11) . . . . ?
C2 N1 C5 C10 92.4(13) . . . . ?
C10 C5 C6 C7 -2.3(14) . . . . ?
N1 C5 C6 C7 -177.0(8) . . . . ?
C10 C5 C6 C13 177.9(9) . . . . ?
N1 C5 C6 C13 3.2(13) . . . . ?
C5 C6 C7 C8 1.2(13) . . . . ?
C13 C6 C7 C8 -179.0(9) . . . . ?
C6 C7 C8 C9 -0.8(14) . . . . ?
C6 C7 C8 C12 179.3(10) . . . . ?
C7 C8 C9 C10 1.6(15) . . . . ?
C12 C8 C9 C10 -178.5(10) . . . . ?
C8 C9 C10 C5 -2.5(15) . . . . ?
C8 C9 C10 C11 175.2(9) . . . . ?
C6 C5 C10 C9 3.0(16) . . . . ?
N1 C5 C10 C9 177.8(9) . . . . ?
C6 C5 C10 C11 -174.9(9) . . . . ?
N1 C5 C10 C11 -0.1(15) . . . . ?
C2 N2 C14 C15 -96.8(12) . . . . ?
C4 N2 C14 C15 80.0(12) . . . . ?
C2 N2 C14 C19 89.1(12) . . . . ?
C4 N2 C14 C19 -94.1(12) . . . . ?
C19 C14 C15 C16 2.4(14) . . . . ?
N2 C14 C15 C16 -171.5(8) . . . . ?
C19 C14 C15 C22 -176.0(9) . . . . ?
N2 C14 C15 C22 10.1(13) . . . . ?
C14 C15 C16 C17 -1.1(14) . . . . ?
C22 C15 C16 C17 177.2(10) . . . . ?
C15 C16 C17 C18 -1.8(14) . . . . ?
C15 C16 C17 C21 176.3(9) . . . . ?
C16 C17 C18 C19 3.5(14) . . . . ?
C21 C17 C18 C19 -174.6(9) . . . . ?
C15 C14 C19 C18 -0.8(14) . . . . ?
N2 C14 C19 C18 173.1(8) . . . . ?
C15 C14 C19 C20 179.0(9) . . . . ?
N2 C14 C19 C20 -7.1(14) . . . . ?
C17 C18 C19 C14 -2.3(14) . . . . ?
C17 C18 C19 C20 177.9(9) . . . . ?
C1 N3 C23 C24 0.4(13) . . . . ?
C25 N3 C23 C24 -178.7(10) . . . . ?
N3 C23 C24 N4 -0.8(13) . . . . ?
C1 N4 C24 C23 1.0(13) . . . . ?
C34 N4 C24 C23 -179.7(9) . . . . ?
C23 N3 C25 C26 -89.9(12) . . . . ?
C1 N3 C25 C26 91.1(12) . . . . ?
C23 N3 C25 C30 84.6(13) . . . . ?
C1 N3 C25 C30 -94.4(12) . . . . ?
N3 C25 C26 C27 173.6(8) . . . . ?
C30 C25 C26 C27 -0.8(13) . . . . ?
N3 C25 C26 C33 -5.5(14) . . . . ?
C30 C25 C26 C33 180.0(9) . . . . ?
C25 C26 C27 C28 -3.8(14) . . . . ?
C33 C26 C27 C28 175.4(9) . . . . ?
C26 C27 C28 C29 6.4(14) . . . . ?
C26 C27 C28 C32 -174.0(9) . . . . ?
C27 C28 C29 C30 -4.2(13) . . . . ?
C32 C28 C29 C30 176.2(9) . . . . ?
C28 C29 C30 C25 -0.4(13) . . . . ?
C28 C29 C30 C31 -178.4(9) . . . . ?
C26 C25 C30 C29 2.9(13) . . . . ?
N3 C25 C30 C29 -171.5(8) . . . . ?
C26 C25 C30 C31 -179.0(9) . . . . ?
N3 C25 C30 C31 6.6(13) . . . . ?
C24 N4 C34 C35 -87.8(11) . . . . ?
C1 N4 C34 C35 91.5(12) . . . . ?
C24 N4 C34 C39 90.2(12) . . . . ?
C1 N4 C34 C39 -90.6(11) . . . . ?
C39 C34 C35 C36 -0.5(13) . . . . ?
N4 C34 C35 C36 177.4(7) . . . . ?
C39 C34 C35 C42 -178.2(9) . . . . ?
N4 C34 C35 C42 -0.3(13) . . . . ?
C34 C35 C36 C37 -0.1(13) . . . . ?
C42 C35 C36 C37 177.6(9) . . . . ?
C35 C36 C37 C38 0.3(13) . . . . ?
C35 C36 C37 C41 -177.5(9) . . . . ?
C36 C37 C38 C39 -0.1(13) . . . . ?
C41 C37 C38 C39 177.8(8) . . . . ?
C37 C38 C39 C34 -0.4(12) . . . . ?
C37 C38 C39 C40 -178.5(8) . . . . ?
C35 C34 C39 C38 0.7(13) . . . . ?
N4 C34 C39 C38 -177.1(7) . . . . ?
C35 C34 C39 C40 178.8(8) . . . . ?
N4 C34 C39 C40 1.0(12) . . . . ?

_refine_diff_density_max         0.841
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.112

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and hexane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1010108'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H55 Cl Fe N3'
_chemical_formula_weight         681.18

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3521(9)
_cell_length_b                   23.226(2)
_cell_length_c                   17.0545(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.944(2)
_cell_angle_gamma                90
_cell_volume                     3668.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    6399
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      29.85

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.516
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36929
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.491
_diffrn_reflns_theta_max         30.605
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11260
_reflns_number_gt                7530
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11260
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.03675(5) 0.03528(2) 0.21040(3) 0.03082(11) Uani 1 1 d . . . . .
Fe1 Fe 0.14361(2) 0.09961(2) 0.24404(2) 0.01826(7) Uani 1 1 d . . . . .
N1 N 0.43040(15) 0.05365(6) 0.33703(9) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.45100(15) 0.05574(6) 0.21382(9) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.08530(14) 0.22707(6) 0.22656(8) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.35434(18) 0.06660(7) 0.26538(10) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.08584(17) 0.17665(7) 0.26713(10) 0.0171(3) Uani 1 1 d . . . . .
C3 C 0.57010(19) 0.03645(8) 0.33032(11) 0.0264(4) Uani 1 1 d . . . . .
H3 H 0.6426 0.0257 0.3724 0.032 Uiso 1 1 calc R U . . .
C4 C 0.58343(19) 0.03788(8) 0.25336(11) 0.0266(4) Uani 1 1 d . . . . .
H4 H 0.6672 0.0285 0.2302 0.032 Uiso 1 1 calc R U . . .
C5 C 0.37069(18) 0.05334(7) 0.41035(10) 0.0195(3) Uani 1 1 d . . . . .
C6 C 0.41848(19) 0.09351(7) 0.46886(11) 0.0229(4) Uani 1 1 d . . . . .
C7 C 0.3508(2) 0.09441(8) 0.53639(11) 0.0247(4) Uani 1 1 d . . . . .
H7 H 0.3822 0.1216 0.5768 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2395(2) 0.05728(8) 0.54716(11) 0.0253(4) Uani 1 1 d . . . . .
C9 C 0.20328(19) 0.01473(8) 0.49001(11) 0.0247(4) Uani 1 1 d . . . . .
H9 H 0.1318 -0.0129 0.4981 0.030 Uiso 1 1 calc R U . . .
C10 C 0.26859(19) 0.01158(7) 0.42168(11) 0.0219(4) Uani 1 1 d . . . . .
C11 C 0.2330(2) -0.03710(8) 0.36403(12) 0.0288(4) Uani 1 1 d . . . . .
H11A H 0.1951 -0.0697 0.3912 0.043 Uiso 1 1 calc R U . . .
H11B H 0.3206 -0.0490 0.3427 0.043 Uiso 1 1 calc R U . . .
H11C H 0.1603 -0.0243 0.3206 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1613(2) 0.06262(10) 0.61786(12) 0.0360(5) Uani 1 1 d . . . . .
H12A H 0.2292 0.0746 0.6639 0.054 Uiso 1 1 calc R U . . .
H12B H 0.1191 0.0253 0.6287 0.054 Uiso 1 1 calc R U . . .
H12C H 0.0844 0.0914 0.6071 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5398(2) 0.13468(9) 0.46129(12) 0.0332(5) Uani 1 1 d . . . . .
H13A H 0.5332 0.1677 0.4964 0.050 Uiso 1 1 calc R U . . .
H13B H 0.5329 0.1481 0.4064 0.050 Uiso 1 1 calc R U . . .
H13C H 0.6324 0.1151 0.4761 0.050 Uiso 1 1 calc R U . . .
C14 C 0.41908(18) 0.05918(7) 0.12861(10) 0.0196(3) Uani 1 1 d . . . . .
C15 C 0.48353(19) 0.10260(7) 0.08927(11) 0.0218(3) Uani 1 1 d . . . . .
C16 C 0.44648(19) 0.10641(8) 0.00805(11) 0.0247(4) Uani 1 1 d . . . . .
H16 H 0.4883 0.1361 -0.0197 0.030 Uiso 1 1 calc R U . . .
C17 C 0.3505(2) 0.06851(8) -0.03431(11) 0.0243(4) Uani 1 1 d . . . . .
C18 C 0.2966(2) 0.02359(8) 0.00636(11) 0.0250(4) Uani 1 1 d . . . . .
H18 H 0.2353 -0.0040 -0.0225 0.030 Uiso 1 1 calc R U . . .
C19 C 0.32945(19) 0.01753(7) 0.08827(11) 0.0221(4) Uani 1 1 d . . . . .
C20 C 0.2714(2) -0.03256(8) 0.12942(12) 0.0304(4) Uani 1 1 d . . . . .
H20A H 0.3386 -0.0423 0.1768 0.046 Uiso 1 1 calc R U . . .
H20B H 0.2602 -0.0657 0.0936 0.046 Uiso 1 1 calc R U . . .
H20C H 0.1774 -0.0224 0.1447 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3076(2) 0.07626(9) -0.12211(12) 0.0345(5) Uani 1 1 d . . . . .
H21A H 0.3884 0.0654 -0.1500 0.052 Uiso 1 1 calc R U . . .
H21B H 0.2823 0.1167 -0.1334 0.052 Uiso 1 1 calc R U . . .
H21C H 0.2241 0.0518 -0.1401 0.052 Uiso 1 1 calc R U . . .
C22 C 0.5926(2) 0.14318(9) 0.13215(12) 0.0299(4) Uani 1 1 d . . . . .
H22A H 0.6875 0.1246 0.1404 0.045 Uiso 1 1 calc R U . . .
H22B H 0.5637 0.1533 0.1835 0.045 Uiso 1 1 calc R U . . .
H22C H 0.5976 0.1782 0.1005 0.045 Uiso 1 1 calc R U . . .
C23 C 0.00616(18) 0.18866(7) 0.33888(10) 0.0197(3) Uani 1 1 d . . . . .
C24 C -0.0239(2) 0.25414(8) 0.33513(11) 0.0237(4) Uani 1 1 d . . . . .
H24A H -0.1213 0.2624 0.3487 0.028 Uiso 1 1 calc R U . . .
H24B H 0.0482 0.2749 0.3729 0.028 Uiso 1 1 calc R U . . .
C25 C -0.01322(18) 0.27302(7) 0.25019(10) 0.0199(3) Uani 1 1 d . . . . .
C26 C 0.0454(2) 0.33398(8) 0.24555(12) 0.0273(4) Uani 1 1 d . . . . .
H26A H 0.1265 0.3396 0.2878 0.041 Uiso 1 1 calc R U . . .
H26B H -0.0310 0.3618 0.2519 0.041 Uiso 1 1 calc R U . . .
H26C H 0.0783 0.3397 0.1940 0.041 Uiso 1 1 calc R U . . .
C27 C -0.15863(19) 0.27035(8) 0.19687(12) 0.0261(4) Uani 1 1 d . . . . .
H27A H -0.1451 0.2801 0.1425 0.039 Uiso 1 1 calc R U . . .
H27B H -0.2255 0.2979 0.2158 0.039 Uiso 1 1 calc R U . . .
H27C H -0.1984 0.2314 0.1982 0.039 Uiso 1 1 calc R U . . .
C28 C 0.1062(2) 0.17272(9) 0.41421(11) 0.0288(4) Uani 1 1 d . . . . .
H28A H 0.1270 0.1314 0.4140 0.043 Uiso 1 1 calc R U . . .
H28B H 0.0592 0.1821 0.4605 0.043 Uiso 1 1 calc R U . . .
H28C H 0.1965 0.1944 0.4165 0.043 Uiso 1 1 calc R U . . .
C29 C -0.1328(2) 0.15321(8) 0.33564(12) 0.0289(4) Uani 1 1 d . . . . .
H29A H -0.1089 0.1121 0.3371 0.043 Uiso 1 1 calc R U . . .
H29B H -0.1967 0.1620 0.2866 0.043 Uiso 1 1 calc R U . . .
H29C H -0.1816 0.1629 0.3812 0.043 Uiso 1 1 calc R U . . .
C30 C 0.16662(18) 0.23507(7) 0.16168(10) 0.0183(3) Uani 1 1 d . . . . .
C31 C 0.30113(18) 0.26337(7) 0.17767(10) 0.0205(3) Uani 1 1 d . . . . .
C32 C 0.3782(2) 0.27316(8) 0.11477(12) 0.0279(4) Uani 1 1 d . . . . .
H32 H 0.4681 0.2928 0.1241 0.034 Uiso 1 1 calc R U . . .
C33 C 0.3265(2) 0.25484(9) 0.03905(11) 0.0298(4) Uani 1 1 d . . . . .
H33 H 0.3795 0.2627 -0.0034 0.036 Uiso 1 1 calc R U . . .
C34 C 0.1983(2) 0.22525(8) 0.02532(11) 0.0255(4) Uani 1 1 d . . . . .
H34 H 0.1654 0.2116 -0.0266 0.031 Uiso 1 1 calc R U . . .
C35 C 0.11529(18) 0.21474(7) 0.08565(10) 0.0204(3) Uani 1 1 d . . . . .
C36 C -0.02173(19) 0.17930(8) 0.06624(11) 0.0241(4) Uani 1 1 d . . . . .
H36 H -0.0661 0.1745 0.1159 0.029 Uiso 1 1 calc R U . . .
C37 C 0.0138(2) 0.11941(9) 0.03682(12) 0.0355(5) Uani 1 1 d . . . . .
H37A H 0.0462 0.1228 -0.0152 0.053 Uiso 1 1 calc R U . . .
H37B H -0.0726 0.0951 0.0326 0.053 Uiso 1 1 calc R U . . .
H37C H 0.0906 0.1020 0.0743 0.053 Uiso 1 1 calc R U . . .
C38 C -0.1326(2) 0.20850(10) 0.00441(12) 0.0338(5) Uani 1 1 d . . . . .
H38A H -0.1568 0.2465 0.0237 0.051 Uiso 1 1 calc R U . . .
H38B H -0.2201 0.1848 -0.0048 0.051 Uiso 1 1 calc R U . . .
H38C H -0.0919 0.2128 -0.0452 0.051 Uiso 1 1 calc R U . . .
C39 C 0.36789(19) 0.27901(7) 0.26125(11) 0.0224(4) Uani 1 1 d . . . . .
H39 H 0.2905 0.2765 0.2961 0.027 Uiso 1 1 calc R U . . .
C40 C 0.4302(2) 0.34035(8) 0.26809(12) 0.0316(4) Uani 1 1 d . . . . .
H40A H 0.5099 0.3434 0.2365 0.047 Uiso 1 1 calc R U . . .
H40B H 0.4660 0.3488 0.3237 0.047 Uiso 1 1 calc R U . . .
H40C H 0.3546 0.3680 0.2485 0.047 Uiso 1 1 calc R U . . .
C41 C 0.4857(2) 0.23558(8) 0.29154(12) 0.0286(4) Uani 1 1 d . . . . .
H41A H 0.4452 0.1966 0.2877 0.043 Uiso 1 1 calc R U . . .
H41B H 0.5227 0.2441 0.3469 0.043 Uiso 1 1 calc R U . . .
H41C H 0.5646 0.2382 0.2594 0.043 Uiso 1 1 calc R U . . .


_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
Cl1 Fe1 2.2670(5) . ?
Fe1 C2 1.9253(17) . ?
Fe1 C1 2.0991(17) . ?
N1 C1 1.360(2) . ?
N1 C3 1.386(2) . ?
N1 C5 1.438(2) . ?
N2 C1 1.369(2) . ?
N2 C4 1.389(2) . ?
N2 C14 1.445(2) . ?
N3 C2 1.360(2) . ?
N3 C30 1.439(2) . ?
N3 C25 1.501(2) . ?
C2 C23 1.543(2) . ?
C3 C4 1.336(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 C10 1.393(2) . ?
C6 C7 1.389(3) . ?
C6 C13 1.503(3) . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(3) . ?
C8 C12 1.500(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.505(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.394(2) . ?
C14 C19 1.397(2) . ?
C15 C16 1.383(2) . ?
C15 C22 1.502(2) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 C21 1.507(3) . ?
C18 C19 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.499(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.527(2) . ?
C23 C29 1.533(2) . ?
C23 C24 1.546(2) . ?
C24 C25 1.530(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.524(2) . ?
C25 C27 1.529(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.401(2) . ?
C30 C31 1.412(2) . ?
C31 C32 1.391(2) . ?
C31 C39 1.519(2) . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.520(2) . ?
C36 C38 1.531(3) . ?
C36 C37 1.531(3) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.530(3) . ?
C39 C40 1.538(2) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 125.96(6) . . ?
C2 Fe1 Cl1 116.38(5) . . ?
C1 Fe1 Cl1 116.81(5) . . ?
C1 N1 C3 111.81(14) . . ?
C1 N1 C5 124.38(14) . . ?
C3 N1 C5 123.64(14) . . ?
C1 N2 C4 111.51(15) . . ?
C1 N2 C14 124.96(14) . . ?
C4 N2 C14 123.45(15) . . ?
C2 N3 C30 122.50(13) . . ?
C2 N3 C25 115.78(13) . . ?
C30 N3 C25 121.61(13) . . ?
N1 C1 N2 103.10(14) . . ?
N1 C1 Fe1 126.77(12) . . ?
N2 C1 Fe1 130.05(12) . . ?
N3 C2 C23 106.23(13) . . ?
N3 C2 Fe1 132.66(12) . . ?
C23 C2 Fe1 120.66(11) . . ?
C4 C3 N1 106.92(16) . . ?
C4 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C3 C4 N2 106.65(16) . . ?
C3 C4 H4 126.7 . . ?
N2 C4 H4 126.7 . . ?
C6 C5 C10 121.66(16) . . ?
C6 C5 N1 119.63(15) . . ?
C10 C5 N1 118.68(16) . . ?
C7 C6 C5 117.77(16) . . ?
C7 C6 C13 119.85(17) . . ?
C5 C6 C13 122.38(17) . . ?
C8 C7 C6 122.56(17) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C9 117.59(17) . . ?
C7 C8 C12 121.00(18) . . ?
C9 C8 C12 121.41(18) . . ?
C10 C9 C8 121.99(17) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C5 117.94(17) . . ?
C9 C10 C11 120.27(16) . . ?
C5 C10 C11 121.75(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 122.27(16) . . ?
C15 C14 N2 118.76(15) . . ?
C19 C14 N2 118.92(15) . . ?
C16 C15 C14 117.59(16) . . ?
C16 C15 C22 120.44(17) . . ?
C14 C15 C22 121.95(16) . . ?
C15 C16 C17 122.38(17) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 118.12(17) . . ?
C18 C17 C21 121.46(17) . . ?
C16 C17 C21 120.42(17) . . ?
C17 C18 C19 122.14(17) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C14 117.21(16) . . ?
C18 C19 C20 120.21(16) . . ?
C14 C19 C20 122.57(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C29 108.52(15) . . ?
C28 C23 C2 108.46(14) . . ?
C29 C23 C2 111.97(14) . . ?
C28 C23 C24 111.10(15) . . ?
C29 C23 C24 112.25(14) . . ?
C2 C23 C24 104.47(13) . . ?
C25 C24 C23 106.61(14) . . ?
C25 C24 H24A 110.4 . . ?
C23 C24 H24A 110.4 . . ?
C25 C24 H24B 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
N3 C25 C26 114.07(14) . . ?
N3 C25 C27 109.87(14) . . ?
C26 C25 C27 107.67(14) . . ?
N3 C25 C24 99.97(13) . . ?
C26 C25 C24 112.72(15) . . ?
C27 C25 C24 112.50(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 121.18(15) . . ?
C35 C30 N3 121.23(15) . . ?
C31 C30 N3 117.58(15) . . ?
C32 C31 C30 118.02(17) . . ?
C32 C31 C39 119.66(16) . . ?
C30 C31 C39 122.15(15) . . ?
C33 C32 C31 121.24(17) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.85(17) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 121.60(18) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C30 118.02(16) . . ?
C34 C35 C36 118.22(16) . . ?
C30 C35 C36 123.68(15) . . ?
C35 C36 C38 112.35(16) . . ?
C35 C36 C37 110.40(15) . . ?
C38 C36 C37 109.50(16) . . ?
C35 C36 H36 108.2 . . ?
C38 C36 H36 108.2 . . ?
C37 C36 H36 108.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C39 C41 110.03(15) . . ?
C31 C39 C40 113.27(15) . . ?
C41 C39 C40 109.72(15) . . ?
C31 C39 H39 107.9 . . ?
C41 C39 H39 107.9 . . ?
C40 C39 H39 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 N2 1.15(18) . . . . ?
C5 N1 C1 N2 -174.28(15) . . . . ?
C3 N1 C1 Fe1 -175.81(13) . . . . ?
C5 N1 C1 Fe1 8.8(2) . . . . ?
C4 N2 C1 N1 -1.32(18) . . . . ?
C14 N2 C1 N1 175.57(15) . . . . ?
C4 N2 C1 Fe1 175.49(13) . . . . ?
C14 N2 C1 Fe1 -7.6(2) . . . . ?
C30 N3 C2 C23 171.40(14) . . . . ?
C25 N3 C2 C23 -12.39(18) . . . . ?
C30 N3 C2 Fe1 -16.5(2) . . . . ?
C25 N3 C2 Fe1 159.67(13) . . . . ?
C1 N1 C3 C4 -0.6(2) . . . . ?
C5 N1 C3 C4 174.89(16) . . . . ?
N1 C3 C4 N2 -0.3(2) . . . . ?
C1 N2 C4 C3 1.0(2) . . . . ?
C14 N2 C4 C3 -175.91(16) . . . . ?
C1 N1 C5 C6 -114.02(19) . . . . ?
C3 N1 C5 C6 71.1(2) . . . . ?
C1 N1 C5 C10 67.6(2) . . . . ?
C3 N1 C5 C10 -107.3(2) . . . . ?
C10 C5 C6 C7 -6.2(3) . . . . ?
N1 C5 C6 C7 175.49(15) . . . . ?
C10 C5 C6 C13 173.22(17) . . . . ?
N1 C5 C6 C13 -5.1(3) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C13 C6 C7 C8 -179.37(17) . . . . ?
C6 C7 C8 C9 5.1(3) . . . . ?
C6 C7 C8 C12 -175.10(17) . . . . ?
C7 C8 C9 C10 -4.4(3) . . . . ?
C12 C8 C9 C10 175.79(17) . . . . ?
C8 C9 C10 C5 -1.4(3) . . . . ?
C8 C9 C10 C11 176.21(17) . . . . ?
C6 C5 C10 C9 6.8(3) . . . . ?
N1 C5 C10 C9 -174.84(15) . . . . ?
C6 C5 C10 C11 -170.75(16) . . . . ?
N1 C5 C10 C11 7.6(2) . . . . ?
C1 N2 C14 C15 111.91(19) . . . . ?
C4 N2 C14 C15 -71.6(2) . . . . ?
C1 N2 C14 C19 -70.7(2) . . . . ?
C4 N2 C14 C19 105.9(2) . . . . ?
C19 C14 C15 C16 5.3(3) . . . . ?
N2 C14 C15 C16 -177.36(15) . . . . ?
C19 C14 C15 C22 -173.05(17) . . . . ?
N2 C14 C15 C22 4.3(2) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C22 C15 C16 C17 177.53(17) . . . . ?
C15 C16 C17 C18 -3.5(3) . . . . ?
C15 C16 C17 C21 176.80(18) . . . . ?
C16 C17 C18 C19 3.7(3) . . . . ?
C21 C17 C18 C19 -176.63(18) . . . . ?
C17 C18 C19 C14 0.5(3) . . . . ?
C17 C18 C19 C20 -178.56(17) . . . . ?
C15 C14 C19 C18 -5.1(3) . . . . ?
N2 C14 C19 C18 177.56(15) . . . . ?
C15 C14 C19 C20 173.90(17) . . . . ?
N2 C14 C19 C20 -3.4(2) . . . . ?
N3 C2 C23 C28 -123.86(15) . . . . ?
Fe1 C2 C23 C28 62.93(17) . . . . ?
N3 C2 C23 C29 116.42(15) . . . . ?
Fe1 C2 C23 C29 -56.80(18) . . . . ?
N3 C2 C23 C24 -5.30(17) . . . . ?
Fe1 C2 C23 C24 -178.52(11) . . . . ?
C28 C23 C24 C25 136.75(15) . . . . ?
C29 C23 C24 C25 -101.54(17) . . . . ?
C2 C23 C24 C25 20.00(17) . . . . ?
C2 N3 C25 C26 144.93(15) . . . . ?
C30 N3 C25 C26 -38.8(2) . . . . ?
C2 N3 C25 C27 -94.08(17) . . . . ?
C30 N3 C25 C27 82.17(18) . . . . ?
C2 N3 C25 C24 24.39(18) . . . . ?
C30 N3 C25 C24 -159.36(14) . . . . ?
C23 C24 C25 N3 -25.43(16) . . . . ?
C23 C24 C25 C26 -146.94(15) . . . . ?
C23 C24 C25 C27 91.08(16) . . . . ?
C2 N3 C30 C35 80.3(2) . . . . ?
C25 N3 C30 C35 -95.66(19) . . . . ?
C2 N3 C30 C31 -98.72(19) . . . . ?
C25 N3 C30 C31 85.29(19) . . . . ?
C35 C30 C31 C32 3.2(3) . . . . ?
N3 C30 C31 C32 -177.73(15) . . . . ?
C35 C30 C31 C39 -172.05(16) . . . . ?
N3 C30 C31 C39 7.0(2) . . . . ?
C30 C31 C32 C33 -1.2(3) . . . . ?
C39 C31 C32 C33 174.17(18) . . . . ?
C31 C32 C33 C34 -1.5(3) . . . . ?
C32 C33 C34 C35 2.3(3) . . . . ?
C33 C34 C35 C30 -0.3(3) . . . . ?
C33 C34 C35 C36 -177.24(17) . . . . ?
C31 C30 C35 C34 -2.5(3) . . . . ?
N3 C30 C35 C34 178.50(15) . . . . ?
C31 C30 C35 C36 174.28(16) . . . . ?
N3 C30 C35 C36 -4.7(3) . . . . ?
C34 C35 C36 C38 -62.8(2) . . . . ?
C30 C35 C36 C38 120.45(19) . . . . ?
C34 C35 C36 C37 59.7(2) . . . . ?
C30 C35 C36 C37 -117.01(19) . . . . ?
C32 C31 C39 C41 -73.8(2) . . . . ?
C30 C31 C39 C41 101.36(19) . . . . ?
C32 C31 C39 C40 49.4(2) . . . . ?
C30 C31 C39 C40 -135.43(17) . . . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Et2O  and hexane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1010109'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H62 Cl Fe N2'
_chemical_formula_weight         662.22

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2282(14)
_cell_length_b                   19.506(2)
_cell_length_c                   16.892(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.310(2)
_cell_angle_gamma                90.00
_cell_volume                     3669.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4790
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.33

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1436
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8825
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36307
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         30.78
_reflns_number_total             11362
_reflns_number_gt                7370
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0781P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11362
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.004
_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 0.12613(3) 0.456718(16) 0.745206(17) 0.01917(9) Uani 1 1 d . . .
Cl1 Cl -0.05076(5) 0.51099(3) 0.70922(3) 0.03005(14) Uani 1 1 d . . .
N1 N 0.13894(14) 0.31400(9) 0.82555(9) 0.0162(3) Uani 1 1 d . . .
N2 N 0.36925(15) 0.52130(9) 0.72244(10) 0.0160(3) Uani 1 1 d . . .
C1 C 0.12716(17) 0.35499(11) 0.76178(11) 0.0174(4) Uani 1 1 d . . .
C2 C 0.27641(18) 0.51063(10) 0.76344(11) 0.0165(4) Uani 1 1 d . . .
C3 C 0.09086(19) 0.30889(12) 0.68890(12) 0.0223(4) Uani 1 1 d . . .
C4 C 0.1220(2) 0.23613(12) 0.71932(13) 0.0249(5) Uani 1 1 d . . .
H4A H 0.0623 0.2029 0.6940 0.030 Uiso 1 1 calc R . .
H4B H 0.2025 0.2226 0.7067 0.030 Uiso 1 1 calc R . .
C5 C 0.12005(19) 0.23776(11) 0.80945(12) 0.0206(4) Uani 1 1 d . . .
C6 C 0.2184(2) 0.19338(12) 0.85324(14) 0.0275(5) Uani 1 1 d . . .
H6A H 0.2959 0.2061 0.8366 0.041 Uiso 1 1 calc R . .
H6B H 0.2016 0.1451 0.8405 0.041 Uiso 1 1 calc R . .
H6C H 0.2211 0.2004 0.9109 0.041 Uiso 1 1 calc R . .
C7 C 0.0017(2) 0.21347(11) 0.83567(13) 0.0245(5) Uani 1 1 d . . .
H7A H 0.0031 0.2214 0.8931 0.037 Uiso 1 1 calc R . .
H7B H -0.0087 0.1644 0.8244 0.037 Uiso 1 1 calc R . .
H7C H -0.0650 0.2390 0.8064 0.037 Uiso 1 1 calc R . .
C8 C 0.1530(2) 0.32777(15) 0.61632(13) 0.0336(6) Uani 1 1 d . . .
H8A H 0.2402 0.3256 0.6307 0.050 Uiso 1 1 calc R . .
H8B H 0.1299 0.3744 0.5989 0.050 Uiso 1 1 calc R . .
H8C H 0.1286 0.2955 0.5728 0.050 Uiso 1 1 calc R . .
C9 C -0.0453(2) 0.31786(14) 0.66418(14) 0.0294(5) Uani 1 1 d . . .
H9A H -0.0716 0.2876 0.6190 0.044 Uiso 1 1 calc R . .
H9B H -0.0623 0.3656 0.6486 0.044 Uiso 1 1 calc R . .
H9C H -0.0884 0.3060 0.7092 0.044 Uiso 1 1 calc R . .
C10 C 0.15266(18) 0.34011(10) 0.90708(11) 0.0166(4) Uani 1 1 d . . .
C11 C 0.26620(18) 0.34103(11) 0.95249(12) 0.0185(4) Uani 1 1 d . . .
C12 C 0.27451(19) 0.36273(11) 1.03148(12) 0.0217(4) Uani 1 1 d . . .
H12 H 0.3509 0.3633 1.0630 0.026 Uiso 1 1 calc R . .
C13 C 0.1748(2) 0.38347(12) 1.06523(13) 0.0249(5) Uani 1 1 d . . .
H13 H 0.1823 0.3976 1.1195 0.030 Uiso 1 1 calc R . .
C14 C 0.0641(2) 0.38348(12) 1.01918(13) 0.0237(4) Uani 1 1 d . . .
H14 H -0.0044 0.3981 1.0423 0.028 Uiso 1 1 calc R . .
C15 C 0.05031(18) 0.36264(10) 0.93988(12) 0.0175(4) Uani 1 1 d . . .
C16 C -0.07491(18) 0.36994(11) 0.89374(13) 0.0212(4) Uani 1 1 d . . .
H16 H -0.0721 0.3546 0.8375 0.025 Uiso 1 1 calc R . .
C17 C -0.1673(2) 0.32642(13) 0.92985(15) 0.0319(5) Uani 1 1 d . . .
H17A H -0.1416 0.2784 0.9318 0.048 Uiso 1 1 calc R . .
H17B H -0.2454 0.3304 0.8969 0.048 Uiso 1 1 calc R . .
H17C H -0.1743 0.3426 0.9840 0.048 Uiso 1 1 calc R . .
C18 C -0.1144(2) 0.44490(12) 0.89257(14) 0.0265(5) Uani 1 1 d . . .
H18A H -0.1925 0.4495 0.8598 0.040 Uiso 1 1 calc R . .
H18B H -0.0549 0.4732 0.8700 0.040 Uiso 1 1 calc R . .
H18C H -0.1210 0.4601 0.9472 0.040 Uiso 1 1 calc R . .
C19 C 0.38263(18) 0.32227(12) 0.92028(12) 0.0217(4) Uani 1 1 d . . .
H19 H 0.3616 0.3033 0.8653 0.026 Uiso 1 1 calc R . .
C20 C 0.4535(2) 0.26772(13) 0.97107(15) 0.0327(5) Uani 1 1 d . . .
H20A H 0.4868 0.2877 1.0224 0.049 Uiso 1 1 calc R . .
H20B H 0.5190 0.2508 0.9431 0.049 Uiso 1 1 calc R . .
H20C H 0.4001 0.2296 0.9803 0.049 Uiso 1 1 calc R . .
C21 C 0.4617(2) 0.38545(13) 0.91437(14) 0.0265(5) Uani 1 1 d . . .
H21A H 0.4211 0.4174 0.8750 0.040 Uiso 1 1 calc R . .
H21B H 0.5386 0.3714 0.8978 0.040 Uiso 1 1 calc R . .
H21C H 0.4760 0.4080 0.9665 0.040 Uiso 1 1 calc R . .
C22 C 0.29015(19) 0.56142(11) 0.83353(12) 0.0207(4) Uani 1 1 d . . .
C23 C 0.42170(19) 0.58409(12) 0.83954(12) 0.0226(4) Uani 1 1 d . . .
H23A H 0.4723 0.5556 0.8790 0.027 Uiso 1 1 calc R . .
H23B H 0.4299 0.6327 0.8563 0.027 Uiso 1 1 calc R . .
C24 C 0.46015(18) 0.57488(11) 0.75619(12) 0.0192(4) Uani 1 1 d . . .
C25 C 0.5888(2) 0.55126(12) 0.75966(14) 0.0272(5) Uani 1 1 d . . .
H25A H 0.6023 0.5120 0.7959 0.041 Uiso 1 1 calc R . .
H25B H 0.6429 0.5888 0.7791 0.041 Uiso 1 1 calc R . .
H25C H 0.6048 0.5377 0.7062 0.041 Uiso 1 1 calc R . .
C26 C 0.4487(2) 0.64038(12) 0.70653(13) 0.0264(5) Uani 1 1 d . . .
H26A H 0.5018 0.6756 0.7330 0.040 Uiso 1 1 calc R . .
H26B H 0.3654 0.6566 0.7012 0.040 Uiso 1 1 calc R . .
H26C H 0.4715 0.6310 0.6535 0.040 Uiso 1 1 calc R . .
C27 C 0.2598(2) 0.53029(13) 0.91155(13) 0.0278(5) Uani 1 1 d . . .
H27A H 0.3156 0.4927 0.9278 0.042 Uiso 1 1 calc R . .
H27B H 0.1774 0.5126 0.9037 0.042 Uiso 1 1 calc R . .
H27C H 0.2669 0.5656 0.9532 0.042 Uiso 1 1 calc R . .
C28 C 0.2029(2) 0.62162(12) 0.81288(14) 0.0276(5) Uani 1 1 d . . .
H28A H 0.1200 0.6047 0.8076 0.041 Uiso 1 1 calc R . .
H28B H 0.2185 0.6424 0.7624 0.041 Uiso 1 1 calc R . .
H28C H 0.2146 0.6560 0.8555 0.041 Uiso 1 1 calc R . .
C29 C 0.37715(18) 0.48975(10) 0.64536(11) 0.0165(4) Uani 1 1 d . . .
C30 C 0.31042(18) 0.51715(11) 0.57677(12) 0.0188(4) Uani 1 1 d . . .
C31 C 0.3191(2) 0.48600(12) 0.50338(12) 0.0238(5) Uani 1 1 d . . .
H31 H 0.2741 0.5038 0.4564 0.029 Uiso 1 1 calc R . .
C32 C 0.3919(2) 0.42984(12) 0.49813(13) 0.0254(5) Uani 1 1 d . . .
H32 H 0.3980 0.4096 0.4476 0.030 Uiso 1 1 calc R . .
C33 C 0.4556(2) 0.40312(11) 0.56570(13) 0.0231(4) Uani 1 1 d . . .
H33 H 0.5050 0.3641 0.5613 0.028 Uiso 1 1 calc R . .
C34 C 0.44958(18) 0.43163(11) 0.64054(12) 0.0185(4) Uani 1 1 d . . .
C35 C 0.51825(19) 0.39540(11) 0.71170(13) 0.0226(4) Uani 1 1 d . . .
H35 H 0.5118 0.4237 0.7603 0.027 Uiso 1 1 calc R . .
C36 C 0.4636(2) 0.32517(12) 0.72405(14) 0.0297(5) Uani 1 1 d . . .
H36A H 0.3805 0.3308 0.7351 0.045 Uiso 1 1 calc R . .
H36B H 0.5104 0.3021 0.7693 0.045 Uiso 1 1 calc R . .
H36C H 0.4646 0.2975 0.6757 0.045 Uiso 1 1 calc R . .
C37 C 0.6520(2) 0.38653(14) 0.70344(15) 0.0332(6) Uani 1 1 d . . .
H37A H 0.6608 0.3551 0.6593 0.050 Uiso 1 1 calc R . .
H37B H 0.6940 0.3677 0.7531 0.050 Uiso 1 1 calc R . .
H37C H 0.6867 0.4311 0.6926 0.050 Uiso 1 1 calc R . .
C38 C 0.22589(19) 0.57797(11) 0.57618(12) 0.0206(4) Uani 1 1 d . . .
H38 H 0.2257 0.5942 0.6323 0.025 Uiso 1 1 calc R . .
C39 C 0.0987(2) 0.55718(14) 0.54304(14) 0.0308(5) Uani 1 1 d . . .
H39A H 0.0954 0.5466 0.4861 0.046 Uiso 1 1 calc R . .
H39B H 0.0435 0.5949 0.5502 0.046 Uiso 1 1 calc R . .
H39C H 0.0752 0.5166 0.5715 0.046 Uiso 1 1 calc R . .
C40 C 0.2655(2) 0.63747(12) 0.52618(14) 0.0295(5) Uani 1 1 d . . .
H40A H 0.2598 0.6235 0.4701 0.044 Uiso 1 1 calc R . .
H40B H 0.3487 0.6498 0.5455 0.044 Uiso 1 1 calc R . .
H40C H 0.2133 0.6771 0.5310 0.044 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.979(2) . ?
Fe1 C1 2.004(2) . ?
Fe1 Cl1 2.2645(7) . ?
N1 C1 1.335(2) . ?
N1 C10 1.458(2) . ?
N1 C5 1.522(3) . ?
N2 C2 1.339(2) . ?
N2 C29 1.453(2) . ?
N2 C24 1.520(3) . ?
C1 C3 1.537(3) . ?
C2 C22 1.536(3) . ?
C3 C8 1.530(3) . ?
C3 C4 1.535(3) . ?
C3 C9 1.542(3) . ?
C4 C5 1.526(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.519(3) . ?
C5 C7 1.528(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.402(3) . ?
C10 C15 1.408(3) . ?
C11 C12 1.392(3) . ?
C11 C19 1.523(3) . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.525(3) . ?
C16 C17 1.527(3) . ?
C16 C18 1.527(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.526(3) . ?
C19 C21 1.529(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.528(3) . ?
C22 C23 1.533(3) . ?
C22 C28 1.541(3) . ?
C23 C24 1.535(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.511(3) . ?
C24 C26 1.525(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.403(3) . ?
C29 C34 1.404(3) . ?
C30 C31 1.395(3) . ?
C30 C38 1.519(3) . ?
C31 C32 1.376(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.370(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.517(3) . ?
C35 C36 1.526(3) . ?
C35 C37 1.536(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.521(3) . ?
C38 C40 1.534(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 120.99(8) . . ?
C2 Fe1 Cl1 119.65(6) . . ?
C1 Fe1 Cl1 119.32(6) . . ?
C1 N1 C10 122.74(17) . . ?
C1 N1 C5 116.35(16) . . ?
C10 N1 C5 120.39(15) . . ?
C2 N2 C29 122.54(17) . . ?
C2 N2 C24 116.27(16) . . ?
C29 N2 C24 120.83(15) . . ?
N1 C1 C3 106.56(18) . . ?
N1 C1 Fe1 134.77(15) . . ?
C3 C1 Fe1 118.11(14) . . ?
N2 C2 C22 106.85(17) . . ?
N2 C2 Fe1 134.95(15) . . ?
C22 C2 Fe1 117.56(13) . . ?
C8 C3 C4 112.53(19) . . ?
C8 C3 C1 113.54(18) . . ?
C4 C3 C1 104.30(17) . . ?
C8 C3 C9 107.01(18) . . ?
C4 C3 C9 111.80(19) . . ?
C1 C3 C9 107.65(18) . . ?
C5 C4 C3 106.46(17) . . ?
C5 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
C5 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C6 C5 N1 113.19(17) . . ?
C6 C5 C4 111.85(18) . . ?
N1 C5 C4 100.33(16) . . ?
C6 C5 C7 106.68(19) . . ?
N1 C5 C7 110.96(16) . . ?
C4 C5 C7 113.96(18) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.77(18) . . ?
C11 C10 N1 120.05(17) . . ?
C15 C10 N1 119.16(17) . . ?
C12 C11 C10 118.28(18) . . ?
C12 C11 C19 117.37(19) . . ?
C10 C11 C19 124.31(17) . . ?
C13 C12 C11 121.8(2) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C12 119.15(19) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 121.7(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 118.30(19) . . ?
C14 C15 C16 116.61(18) . . ?
C10 C15 C16 125.00(18) . . ?
C15 C16 C17 111.92(18) . . ?
C15 C16 C18 110.07(18) . . ?
C17 C16 C18 109.07(18) . . ?
C15 C16 H16 108.6 . . ?
C17 C16 H16 108.6 . . ?
C18 C16 H16 108.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C20 112.12(18) . . ?
C11 C19 C21 111.17(18) . . ?
C20 C19 C21 109.48(18) . . ?
C11 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 112.12(18) . . ?
C27 C22 C2 113.37(18) . . ?
C23 C22 C2 103.79(16) . . ?
C27 C22 C28 107.02(18) . . ?
C23 C22 C28 112.02(19) . . ?
C2 C22 C28 108.56(17) . . ?
C22 C23 C24 106.66(16) . . ?
C22 C23 H23A 110.4 . . ?
C24 C23 H23A 110.4 . . ?
C22 C23 H23B 110.4 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C25 C24 N2 113.46(17) . . ?
C25 C24 C26 106.87(18) . . ?
N2 C24 C26 111.36(17) . . ?
C25 C24 C23 112.30(18) . . ?
N2 C24 C23 99.82(16) . . ?
C26 C24 C23 113.12(18) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 120.81(18) . . ?
C30 C29 N2 119.44(18) . . ?
C34 C29 N2 119.73(17) . . ?
C31 C30 C29 118.5(2) . . ?
C31 C30 C38 116.66(19) . . ?
C29 C30 C38 124.80(18) . . ?
C32 C31 C30 120.9(2) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 121.6(2) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C29 118.11(19) . . ?
C33 C34 C35 117.09(19) . . ?
C29 C34 C35 124.74(18) . . ?
C34 C35 C36 110.71(19) . . ?
C34 C35 C37 112.63(18) . . ?
C36 C35 C37 109.0(2) . . ?
C34 C35 H35 108.1 . . ?
C36 C35 H35 108.1 . . ?
C37 C35 H35 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 C39 110.54(19) . . ?
C30 C38 C40 111.70(18) . . ?
C39 C38 C40 108.88(19) . . ?
C30 C38 H38 108.6 . . ?
C39 C38 H38 108.6 . . ?
C40 C38 H38 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 C1 C3 -169.27(17) . . . . ?
C5 N1 C1 C3 2.5(2) . . . . ?
C10 N1 C1 Fe1 1.6(3) . . . . ?
C5 N1 C1 Fe1 173.39(15) . . . . ?
C2 Fe1 C1 N1 74.3(2) . . . . ?
Cl1 Fe1 C1 N1 -103.57(19) . . . . ?
C2 Fe1 C1 C3 -115.62(15) . . . . ?
Cl1 Fe1 C1 C3 66.52(15) . . . . ?
C29 N2 C2 C22 -170.65(17) . . . . ?
C24 N2 C2 C22 2.6(2) . . . . ?
C29 N2 C2 Fe1 -0.4(3) . . . . ?
C24 N2 C2 Fe1 172.79(16) . . . . ?
C1 Fe1 C2 N2 77.7(2) . . . . ?
Cl1 Fe1 C2 N2 -104.4(2) . . . . ?
C1 Fe1 C2 C22 -112.80(15) . . . . ?
Cl1 Fe1 C2 C22 65.06(16) . . . . ?
N1 C1 C3 C8 -139.5(2) . . . . ?
Fe1 C1 C3 C8 47.8(2) . . . . ?
N1 C1 C3 C4 -16.7(2) . . . . ?
Fe1 C1 C3 C4 170.64(13) . . . . ?
N1 C1 C3 C9 102.2(2) . . . . ?
Fe1 C1 C3 C9 -70.5(2) . . . . ?
C8 C3 C4 C5 148.05(19) . . . . ?
C1 C3 C4 C5 24.5(2) . . . . ?
C9 C3 C4 C5 -91.5(2) . . . . ?
C1 N1 C5 C6 131.97(19) . . . . ?
C10 N1 C5 C6 -56.0(2) . . . . ?
C1 N1 C5 C4 12.7(2) . . . . ?
C10 N1 C5 C4 -175.37(17) . . . . ?
C1 N1 C5 C7 -108.1(2) . . . . ?
C10 N1 C5 C7 63.8(2) . . . . ?
C3 C4 C5 C6 -142.39(19) . . . . ?
C3 C4 C5 N1 -22.1(2) . . . . ?
C3 C4 C5 C7 96.5(2) . . . . ?
C1 N1 C10 C11 -102.1(2) . . . . ?
C5 N1 C10 C11 86.4(2) . . . . ?
C1 N1 C10 C15 79.4(2) . . . . ?
C5 N1 C10 C15 -92.0(2) . . . . ?
C15 C10 C11 C12 2.0(3) . . . . ?
N1 C10 C11 C12 -176.45(18) . . . . ?
C15 C10 C11 C19 -175.67(19) . . . . ?
N1 C10 C11 C19 5.9(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C19 C11 C12 C13 177.4(2) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C10 1.0(3) . . . . ?
C13 C14 C15 C16 -175.7(2) . . . . ?
C11 C10 C15 C14 -2.2(3) . . . . ?
N1 C10 C15 C14 176.20(18) . . . . ?
C11 C10 C15 C16 174.12(19) . . . . ?
N1 C10 C15 C16 -7.5(3) . . . . ?
C14 C15 C16 C17 -61.8(3) . . . . ?
C10 C15 C16 C17 121.8(2) . . . . ?
C14 C15 C16 C18 59.6(2) . . . . ?
C10 C15 C16 C18 -116.8(2) . . . . ?
C12 C11 C19 C20 55.4(3) . . . . ?
C10 C11 C19 C20 -126.9(2) . . . . ?
C12 C11 C19 C21 -67.5(2) . . . . ?
C10 C11 C19 C21 110.2(2) . . . . ?
N2 C2 C22 C27 -139.34(19) . . . . ?
Fe1 C2 C22 C27 48.4(2) . . . . ?
N2 C2 C22 C23 -17.4(2) . . . . ?
Fe1 C2 C22 C23 170.34(14) . . . . ?
N2 C2 C22 C28 101.9(2) . . . . ?
Fe1 C2 C22 C28 -70.3(2) . . . . ?
C27 C22 C23 C24 148.43(18) . . . . ?
C2 C22 C23 C24 25.7(2) . . . . ?
C28 C22 C23 C24 -91.2(2) . . . . ?
C2 N2 C24 C25 132.91(19) . . . . ?
C29 N2 C24 C25 -53.8(3) . . . . ?
C2 N2 C24 C26 -106.5(2) . . . . ?
C29 N2 C24 C26 66.9(2) . . . . ?
C2 N2 C24 C23 13.2(2) . . . . ?
C29 N2 C24 C23 -173.43(17) . . . . ?
C22 C23 C24 C25 -143.74(19) . . . . ?
C22 C23 C24 N2 -23.2(2) . . . . ?
C22 C23 C24 C26 95.2(2) . . . . ?
C2 N2 C29 C30 78.4(3) . . . . ?
C24 N2 C29 C30 -94.5(2) . . . . ?
C2 N2 C29 C34 -100.4(2) . . . . ?
C24 N2 C29 C34 86.7(2) . . . . ?
C34 C29 C30 C31 -1.0(3) . . . . ?
N2 C29 C30 C31 -179.85(18) . . . . ?
C34 C29 C30 C38 177.48(19) . . . . ?
N2 C29 C30 C38 -1.4(3) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C38 C30 C31 C32 -178.9(2) . . . . ?
C30 C31 C32 C33 1.1(3) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C32 C33 C34 C29 -0.8(3) . . . . ?
C32 C33 C34 C35 176.6(2) . . . . ?
C30 C29 C34 C33 1.6(3) . . . . ?
N2 C29 C34 C33 -179.58(18) . . . . ?
C30 C29 C34 C35 -175.65(19) . . . . ?
N2 C29 C34 C35 3.2(3) . . . . ?
C33 C34 C35 C36 -66.7(2) . . . . ?
C29 C34 C35 C36 110.5(2) . . . . ?
C33 C34 C35 C37 55.6(3) . . . . ?
C29 C34 C35 C37 -127.1(2) . . . . ?
C31 C30 C38 C39 58.9(2) . . . . ?
C29 C30 C38 C39 -119.6(2) . . . . ?
C31 C30 C38 C40 -62.5(2) . . . . ?
C29 C30 C38 C40 119.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        30.78
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.092
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1010110'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4+Et2O

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H84 B F24 Fe N2 O'
_chemical_formula_weight         1564.11

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8079(12)
_cell_length_b                   13.0473(12)
_cell_length_c                   25.151(2)
_cell_angle_alpha                93.467(2)
_cell_angle_beta                 102.677(2)
_cell_angle_gamma                109.051(2)
_cell_volume                     3836.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9041
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.83

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1618
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.299
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26849
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.838
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14276
_reflns_number_gt                10344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+3.4706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14276
_refine_ls_number_parameters     1165
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      3.644
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.02872(14) Uani 1 2 d S . P . .
Fe2 Fe 1.0000 0.5000 0.0000 0.02851(14) Uani 1 2 d S . P . .
N1 N 0.31927(19) 0.47540(19) 0.40257(9) 0.0313(5) Uani 1 1 d . . . . .
N2 N 0.87789(18) 0.43030(17) 0.08257(9) 0.0270(5) Uani 1 1 d . . . . .
O1 O 0.4347(2) 0.0477(2) 0.36094(12) 0.0668(7) Uani 1 1 d . . . . .
B1 B 0.7151(2) 0.9274(2) 0.23294(12) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.4303(2) 0.5130(2) 0.42265(11) 0.0298(6) Uani 1 1 d . . . . .
C2 C 0.4857(3) 0.5627(3) 0.37808(13) 0.0451(7) Uani 1 1 d . U . . .
C3 C 0.5624(4) 0.5037(4) 0.36536(18) 0.0788(14) Uani 1 1 d . . . . .
H3A H 0.6255 0.5154 0.3979 0.118 Uiso 1 1 calc R U . . .
H3B H 0.5186 0.4251 0.3553 0.118 Uiso 1 1 calc R U . . .
H3C H 0.5930 0.5321 0.3346 0.118 Uiso 1 1 calc R U . . .
C4 C 0.5561(6) 0.6812(4) 0.3974(2) 0.1108(15) Uani 1 1 d . U . . .
H4A H 0.6191 0.6875 0.4292 0.166 Uiso 1 1 calc R U . . .
H4B H 0.5870 0.7139 0.3676 0.166 Uiso 1 1 calc R U . . .
H4C H 0.5082 0.7198 0.4082 0.166 Uiso 1 1 calc R U . . .
C5 C 0.3880(3) 0.5473(5) 0.32973(17) 0.0839(10) Uani 1 1 d . U . . .
H5A H 0.3948 0.5027 0.2983 0.101 Uiso 1 1 calc R U . . .
H5B H 0.3903 0.6195 0.3188 0.101 Uiso 1 1 calc R U . . .
C6 C 0.2755(3) 0.4909(3) 0.34318(12) 0.0468(8) Uani 1 1 d . . . . .
C7 C 0.2070(5) 0.3808(4) 0.30771(15) 0.0976(19) Uani 1 1 d . . . . .
H7A H 0.2547 0.3350 0.3096 0.146 Uiso 1 1 calc R U . . .
H7B H 0.1400 0.3443 0.3212 0.146 Uiso 1 1 calc R U . . .
H7C H 0.1822 0.3920 0.2695 0.146 Uiso 1 1 calc R U . . .
C8 C 0.1997(3) 0.5590(3) 0.33933(12) 0.0421(7) Uani 1 1 d . . . . .
H8A H 0.1286 0.5177 0.3485 0.063 Uiso 1 1 calc R U . . .
H8B H 0.2390 0.6270 0.3652 0.063 Uiso 1 1 calc R U . . .
H8C H 0.1823 0.5763 0.3018 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2447(2) 0.4244(2) 0.43711(10) 0.0297(6) Uani 1 1 d . . . . .
C10 C 0.2120(2) 0.4909(2) 0.47112(11) 0.0318(6) Uani 1 1 d . . . . .
C11 C 0.1434(2) 0.4399(3) 0.50481(12) 0.0364(7) Uani 1 1 d . . . . .
H11A H 0.1197 0.4830 0.5281 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1093(2) 0.3282(3) 0.50498(12) 0.0388(7) Uani 1 1 d . . . . .
H12A H 0.0619 0.2950 0.5279 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1440(2) 0.2648(3) 0.47201(12) 0.0388(7) Uani 1 1 d . . . . .
H13A H 0.1202 0.1880 0.4727 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2132(2) 0.3106(2) 0.43755(11) 0.0341(6) Uani 1 1 d . . . . .
C15 C 0.2604(3) 0.2382(2) 0.40760(12) 0.0420(7) Uani 1 1 d . . . . .
H15A H 0.2981 0.2807 0.3810 0.050 Uiso 1 1 calc R U . . .
C16 C 0.1671(4) 0.1329(3) 0.37491(18) 0.0751(13) Uani 1 1 d . . . . .
H16A H 0.2018 0.0894 0.3564 0.113 Uiso 1 1 calc R U . . .
H16B H 0.1279 0.0904 0.4001 0.113 Uiso 1 1 calc R U . . .
H16C H 0.1119 0.1518 0.3473 0.113 Uiso 1 1 calc R U . . .
C17 C 0.3511(3) 0.2108(3) 0.44878(14) 0.0477(8) Uani 1 1 d . . . . .
H17A H 0.3812 0.1641 0.4293 0.071 Uiso 1 1 calc R U . . .
H17B H 0.4133 0.2786 0.4671 0.071 Uiso 1 1 calc R U . . .
H17C H 0.3168 0.1720 0.4763 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2531(2) 0.6153(2) 0.47585(12) 0.0382(7) Uani 1 1 d . . . . .
H18A H 0.2975 0.6377 0.4478 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3328(3) 0.6672(3) 0.53297(13) 0.0485(8) Uani 1 1 d . . . . .
H19A H 0.3586 0.7472 0.5354 0.073 Uiso 1 1 calc R U . . .
H19B H 0.2917 0.6441 0.5612 0.073 Uiso 1 1 calc R U . . .
H19C H 0.3990 0.6434 0.5387 0.073 Uiso 1 1 calc R U . . .
C20 C 0.1538(3) 0.6580(3) 0.46457(16) 0.0546(9) Uani 1 1 d . . . . .
H20A H 0.1836 0.7381 0.4680 0.082 Uiso 1 1 calc R U . . .
H20B H 0.1058 0.6275 0.4272 0.082 Uiso 1 1 calc R U . . .
H20C H 0.1082 0.6357 0.4913 0.082 Uiso 1 1 calc R U . . .
C21 C 0.9678(2) 0.4308(2) 0.06572(10) 0.0270(5) Uani 1 1 d . . . . .
C22 C 1.0309(2) 0.3714(2) 0.10337(11) 0.0320(6) Uani 1 1 d . . . . .
C23 C 0.9464(3) 0.3160(2) 0.13712(12) 0.0384(7) Uani 1 1 d . . . . .
H23A H 0.9067 0.2374 0.1221 0.046 Uiso 1 1 calc R U . . .
H23B H 0.9876 0.3218 0.1760 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8603(3) 0.3748(2) 0.13319(11) 0.0347(6) Uani 1 1 d . . . . .
C25 C 0.7389(3) 0.2959(3) 0.12387(15) 0.0539(9) Uani 1 1 d . . . . .
H25A H 0.7213 0.2403 0.0921 0.081 Uiso 1 1 calc R U . . .
H25B H 0.7309 0.2602 0.1567 0.081 Uiso 1 1 calc R U . . .
H25C H 0.6859 0.3363 0.1168 0.081 Uiso 1 1 calc R U . . .
C26 C 0.8863(4) 0.4605(3) 0.18263(13) 0.0594(10) Uani 1 1 d . . . . .
H26A H 0.9646 0.5119 0.1890 0.089 Uiso 1 1 calc R U . . .
H26B H 0.8329 0.5005 0.1754 0.089 Uiso 1 1 calc R U . . .
H26C H 0.8779 0.4244 0.2153 0.089 Uiso 1 1 calc R U . . .
C27 C 1.1425(3) 0.4558(3) 0.13920(14) 0.0524(9) Uani 1 1 d . . . . .
H27A H 1.1839 0.4185 0.1637 0.079 Uiso 1 1 calc R U . . .
H27B H 1.1897 0.4933 0.1155 0.079 Uiso 1 1 calc R U . . .
H27C H 1.1250 0.5096 0.1613 0.079 Uiso 1 1 calc R U . . .
C28 C 1.0595(3) 0.2878(3) 0.06954(13) 0.0446(7) Uani 1 1 d . . . . .
H28A H 1.1000 0.2503 0.0944 0.067 Uiso 1 1 calc R U . . .
H28B H 0.9888 0.2340 0.0461 0.067 Uiso 1 1 calc R U . . .
H28C H 1.1080 0.3254 0.0464 0.067 Uiso 1 1 calc R U . . .
C29 C 0.8018(2) 0.4828(2) 0.05413(11) 0.0282(6) Uani 1 1 d . . . . .
C30 C 0.8250(2) 0.5947(2) 0.06984(11) 0.0316(6) Uani 1 1 d . . . . .
C31 C 0.7486(3) 0.6407(3) 0.04217(13) 0.0421(7) Uani 1 1 d . . . . .
H31A H 0.7609 0.7157 0.0528 0.051 Uiso 1 1 calc R U . . .
C32 C 0.6558(3) 0.5808(3) -0.00010(14) 0.0477(8) Uani 1 1 d . . . . .
H32A H 0.6044 0.6139 -0.0180 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6379(3) 0.4722(3) -0.01622(13) 0.0436(7) Uani 1 1 d . . . . .
H33A H 0.5748 0.4318 -0.0461 0.052 Uiso 1 1 calc R U . . .
C34 C 0.7097(2) 0.4199(2) 0.00996(11) 0.0338(6) Uani 1 1 d . . . . .
C35 C 0.6907(3) 0.3031(2) -0.01275(12) 0.0392(7) Uani 1 1 d . . . . .
H35A H 0.7430 0.2761 0.0136 0.047 Uiso 1 1 calc R U . . .
C36 C 0.5678(3) 0.2256(3) -0.01895(16) 0.0568(9) Uani 1 1 d . . . . .
H36A H 0.5599 0.1515 -0.0337 0.085 Uiso 1 1 calc R U . . .
H36B H 0.5504 0.2249 0.0171 0.085 Uiso 1 1 calc R U . . .
H36C H 0.5147 0.2511 -0.0442 0.085 Uiso 1 1 calc R U . . .
C37 C 0.7212(3) 0.2998(3) -0.06815(14) 0.0530(9) Uani 1 1 d . . . . .
H37A H 0.7086 0.2240 -0.0824 0.079 Uiso 1 1 calc R U . . .
H37B H 0.6729 0.3287 -0.0943 0.079 Uiso 1 1 calc R U . . .
H37C H 0.8016 0.3447 -0.0632 0.079 Uiso 1 1 calc R U . . .
C38 C 0.9323(2) 0.6694(2) 0.11175(11) 0.0341(6) Uani 1 1 d . . . . .
H38A H 0.9748 0.6230 0.1293 0.041 Uiso 1 1 calc R U . . .
C39 C 1.0096(3) 0.7505(3) 0.08267(13) 0.0444(7) Uani 1 1 d . . . . .
H39A H 1.0785 0.7983 0.1099 0.067 Uiso 1 1 calc R U . . .
H39B H 1.0313 0.7098 0.0555 0.067 Uiso 1 1 calc R U . . .
H39C H 0.9684 0.7951 0.0641 0.067 Uiso 1 1 calc R U . . .
C40 C 0.9055(3) 0.7326(3) 0.15724(13) 0.0464(8) Uani 1 1 d . . . . .
H40A H 0.9770 0.7793 0.1831 0.070 Uiso 1 1 calc R U . . .
H40B H 0.8632 0.7781 0.1408 0.070 Uiso 1 1 calc R U . . .
H40C H 0.8593 0.6806 0.1769 0.070 Uiso 1 1 calc R U . . .
C41 C 0.7653(2) 1.0121(2) 0.29122(10) 0.0252(5) Uani 1 1 d . . . . .
C42 C 0.7972(2) 1.1254(2) 0.29110(11) 0.0278(6) Uani 1 1 d . . . . .
H42A H 0.7947 1.1527 0.2569 0.033 Uiso 1 1 calc R U . . .
C43 C 0.8324(2) 1.1995(2) 0.33905(11) 0.0283(6) Uani 1 1 d . . . . .
C44 C 0.8405(2) 1.1640(2) 0.39016(11) 0.0318(6) Uani 1 1 d . . . . .
H44A H 0.8667 1.2146 0.4231 0.038 Uiso 1 1 calc R U . . .
C45 C 0.8089(2) 1.0523(2) 0.39138(11) 0.0309(6) Uani 1 1 d . . . . .
C46 C 0.7711(2) 0.9786(2) 0.34339(10) 0.0276(5) Uani 1 1 d . . . . .
H46A H 0.7482 0.9025 0.3459 0.033 Uiso 1 1 calc R U . . .
C47 C 0.8178(3) 1.0119(2) 0.44505(12) 0.0460(8) Uani 1 1 d D . . . .
F10 F 0.8682(5) 1.0840(2) 0.48882(12) 0.0822(15) Uani 0.7 1 d D U P A 1
F11 F 0.8825(5) 0.9465(5) 0.45064(16) 0.114(2) Uani 0.7 1 d D U P A 1
F12 F 0.7227(4) 0.9492(5) 0.4525(2) 0.123(3) Uani 0.7 1 d D U P A 1
F10' F 0.7558(9) 0.9099(5) 0.4426(4) 0.072(3) Uani 0.3 1 d D U P A 2
F11' F 0.7736(12) 1.0634(8) 0.4784(3) 0.086(3) Uani 0.3 1 d D U P A 2
F12' F 0.9169(5) 1.0266(11) 0.4727(4) 0.106(4) Uani 0.3 1 d D U P A 2
C48 C 0.8595(3) 1.3188(2) 0.33533(11) 0.0402(7) Uani 1 1 d D . . . .
F7 F 0.9103(7) 1.3539(12) 0.2972(3) 0.062(2) Uani 0.5 1 d D U P B 1
F8 F 0.9299(6) 1.3797(10) 0.3836(3) 0.054(2) Uani 0.5 1 d D U P B 1
F9 F 0.7665(4) 1.3425(5) 0.3292(3) 0.0743(18) Uani 0.5 1 d D U P B 1
F7' F 0.8939(8) 1.3842(11) 0.3816(2) 0.068(2) Uani 0.5 1 d D U P B 2
F8' F 0.7716(4) 1.3429(5) 0.30407(19) 0.0526(14) Uani 0.5 1 d D U P B 2
F9' F 0.9420(6) 1.3537(12) 0.3080(3) 0.056(2) Uani 0.5 1 d D U P B 2
C49 C 0.7179(2) 0.8044(2) 0.24179(10) 0.0268(5) Uani 1 1 d . . . . .
C50 C 0.8112(2) 0.7906(2) 0.27763(11) 0.0299(6) Uani 1 1 d . . . . .
H50A H 0.8727 0.8537 0.2975 0.036 Uiso 1 1 calc R U . . .
C51 C 0.8171(2) 0.6876(2) 0.28520(11) 0.0319(6) Uani 1 1 d . . . . .
C52 C 0.7300(3) 0.5936(2) 0.25642(11) 0.0331(6) Uani 1 1 d . . . . .
H52A H 0.7327 0.5230 0.2621 0.040 Uiso 1 1 calc R U . . .
C53 C 0.6391(2) 0.6052(2) 0.21930(11) 0.0314(6) Uani 1 1 d . . . . .
C54 C 0.6336(2) 0.7087(2) 0.21224(11) 0.0295(6) Uani 1 1 d . . . . .
H54A H 0.5700 0.7140 0.1863 0.035 Uiso 1 1 calc R U . . .
C55 C 0.9178(3) 0.6777(3) 0.32412(13) 0.0478(8) Uani 1 1 d D . . . .
F13 F 0.9675(5) 0.7602(3) 0.36568(19) 0.0711(14) Uani 0.7 1 d D U P C 1
F14 F 1.0032(4) 0.6835(6) 0.30033(17) 0.113(2) Uani 0.7 1 d D U P C 1
F15 F 0.8993(5) 0.5898(3) 0.3465(2) 0.113(3) Uani 0.7 1 d D U P C 1
F13' F 0.9578(8) 0.6103(8) 0.3011(3) 0.069(3) Uani 0.3 1 d D U P C 2
F14' F 0.8835(11) 0.6268(9) 0.3654(4) 0.088(3) Uani 0.3 1 d D U P C 2
F15' F 0.9991(9) 0.7650(6) 0.3456(6) 0.099(5) Uani 0.3 1 d D U P C 2
C56 C 0.5455(3) 0.5056(2) 0.18607(13) 0.0457(8) Uani 1 1 d D . . . .
F16 F 0.5509(6) 0.4156(5) 0.2040(3) 0.092(2) Uani 0.7 1 d D U P D 1
F17 F 0.5514(6) 0.4951(5) 0.13466(19) 0.086(2) Uani 0.7 1 d D U P D 1
F18 F 0.4455(5) 0.5082(6) 0.1850(3) 0.106(3) Uani 0.7 1 d D U P D 1
F16' F 0.4479(10) 0.5214(13) 0.1623(6) 0.085(5) Uani 0.3 1 d D U P D 2
F17' F 0.5097(12) 0.4222(11) 0.2128(6) 0.100(6) Uani 0.3 1 d D U P D 2
F18' F 0.5701(13) 0.4624(12) 0.1435(5) 0.083(4) Uani 0.3 1 d D U P D 2
C57 C 0.5843(2) 0.9271(2) 0.21107(10) 0.0253(5) Uani 1 1 d . . . . .
C58 C 0.4945(2) 0.8615(2) 0.23069(10) 0.0277(5) Uani 1 1 d . . . . .
H58A H 0.5085 0.8116 0.2549 0.033 Uiso 1 1 calc R U . . .
C59 C 0.3857(2) 0.8668(2) 0.21614(11) 0.0298(6) Uani 1 1 d . . . . .
C60 C 0.3612(2) 0.9389(2) 0.18138(10) 0.0287(6) Uani 1 1 d . . . . .
H60A H 0.2866 0.9423 0.1713 0.034 Uiso 1 1 calc R U . . .
C61 C 0.4485(2) 1.0056(2) 0.16186(10) 0.0272(5) Uani 1 1 d . . . . .
C62 C 0.5578(2) 1.0001(2) 0.17680(10) 0.0263(5) Uani 1 1 d . . . . .
H62A H 0.6164 1.0478 0.1632 0.032 Uiso 1 1 calc R U . . .
C63 C 0.2929(2) 0.7920(2) 0.23747(12) 0.0435(7) Uani 1 1 d D . . . .
F1 F 0.2130(4) 0.8357(4) 0.2413(2) 0.1061(17) Uani 0.7 1 d D U P E 1
F2 F 0.3320(3) 0.7830(4) 0.28977(15) 0.0802(15) Uani 0.7 1 d D U P E 1
F3 F 0.2450(5) 0.6997(4) 0.2112(2) 0.135(3) Uani 0.7 1 d D U P E 1
F1' F 0.2977(6) 0.6869(5) 0.2327(3) 0.047(2) Uani 0.3 1 d D U P E 2
F2' F 0.1880(4) 0.7695(6) 0.2052(3) 0.057(2) Uani 0.3 1 d D U P E 2
F3' F 0.2888(8) 0.8105(8) 0.2857(3) 0.080(4) Uani 0.3 1 d D U P E 2
C64 C 0.4269(2) 1.0855(2) 0.12458(12) 0.0398(7) Uani 1 1 d D . . . .
F4 F 0.3177(4) 1.0675(8) 0.1015(4) 0.0506(19) Uani 0.7 1 d D U P F 1
F5 F 0.4761(6) 1.0820(6) 0.0823(3) 0.0513(14) Uani 0.7 1 d D U P F 1
F6 F 0.4729(6) 1.1899(5) 0.1487(3) 0.0730(18) Uani 0.7 1 d D U P F 1
F4' F 0.4920(17) 1.1148(14) 0.0907(8) 0.063(4) Uani 0.3 1 d D U P F 2
F5' F 0.4351(14) 1.1753(10) 0.1558(7) 0.072(4) Uani 0.3 1 d D U P F 2
F6' F 0.3185(8) 1.0430(19) 0.0947(8) 0.041(4) Uani 0.3 1 d D U P F 2
C65 C 0.7951(2) 0.9691(2) 0.19021(10) 0.0256(5) Uani 1 1 d . . . . .
C66 C 0.7535(2) 0.9517(2) 0.13277(10) 0.0278(6) Uani 1 1 d . . . . .
H66A H 0.6735 0.9198 0.1172 0.033 Uiso 1 1 calc R U . . .
C67 C 0.8259(2) 0.9798(2) 0.09766(11) 0.0296(6) Uani 1 1 d . . . . .
C68 C 0.9433(2) 1.0234(2) 0.11844(11) 0.0296(6) Uani 1 1 d . . . . .
H68A H 0.9927 1.0412 0.0946 0.036 Uiso 1 1 calc R U . . .
C69 C 0.9866(2) 1.0404(2) 0.17508(11) 0.0284(6) Uani 1 1 d . . . . .
C70 C 0.9141(2) 1.0153(2) 0.20983(11) 0.0275(6) Uani 1 1 d . . . . .
H70A H 0.9465 1.0299 0.2485 0.033 Uiso 1 1 calc R U . . .
C71 C 1.1123(2) 1.0871(2) 0.19866(11) 0.0390(7) Uani 1 1 d D . . . .
F22 F 1.1465(4) 1.1843(3) 0.22655(19) 0.0870(18) Uani 0.7 1 d D U P G 1
F23 F 1.1721(4) 1.0935(4) 0.16182(16) 0.0716(14) Uani 0.7 1 d D U P G 1
F24 F 1.1470(4) 1.0246(4) 0.23341(17) 0.0818(16) Uani 0.7 1 d D U P G 1
F22' F 1.1681(12) 1.0494(9) 0.1704(4) 0.075(4) Uani 0.3 1 d D U P G 2
F23' F 1.1510(9) 1.0811(8) 0.2504(3) 0.073(4) Uani 0.3 1 d D U P G 2
F24' F 1.1526(9) 1.1981(5) 0.1968(4) 0.065(3) Uani 0.3 1 d D U P G 2
C72 C 0.7766(2) 0.9675(2) 0.03697(11) 0.0374(7) Uani 1 1 d D . . . .
F19 F 0.6835(4) 0.8812(3) 0.0180(3) 0.0475(13) Uani 0.7 1 d D U P H 1
F20 F 0.8510(4) 0.9533(4) 0.0091(2) 0.0674(14) Uani 0.7 1 d D U P H 1
F21 F 0.7549(4) 1.0533(3) 0.0214(2) 0.0729(15) Uani 0.7 1 d D U P H 1
F19' F 0.8471(10) 1.0010(11) 0.0067(6) 0.088(5) Uani 0.3 1 d D U P H 2
F20' F 0.7057(9) 1.0276(8) 0.0272(6) 0.075(3) Uani 0.3 1 d D U P H 2
F21' F 0.7081(10) 0.8670(6) 0.0158(8) 0.051(3) Uani 0.3 1 d D U P H 2
C73 C 0.4547(4) 0.1781(4) 0.2994(2) 0.0785(13) Uani 1 1 d . . . . .
H73A H 0.5074 0.2221 0.2797 0.118 Uiso 1 1 calc R U . . .
H73B H 0.3850 0.1299 0.2729 0.118 Uiso 1 1 calc R U . . .
H73C H 0.4355 0.2267 0.3238 0.118 Uiso 1 1 calc R U . . .
C74 C 0.5097(3) 0.1108(3) 0.33260(16) 0.0619(10) Uani 1 1 d . . . . .
H74A H 0.5301 0.0621 0.3082 0.074 Uiso 1 1 calc R U . . .
H74B H 0.5807 0.1591 0.3592 0.074 Uiso 1 1 calc R U . . .
C75 C 0.4810(5) -0.0176(4) 0.3946(2) 0.0884(15) Uani 1 1 d . . . . .
H75A H 0.5503 0.0298 0.4226 0.106 Uiso 1 1 calc R U . . .
H75B H 0.5031 -0.0677 0.3719 0.106 Uiso 1 1 calc R U . . .
C76 C 0.3952(7) -0.0825(4) 0.4224(3) 0.126(2) Uani 1 1 d . . . . .
H76A H 0.4278 -0.1276 0.4457 0.188 Uiso 1 1 calc R U . . .
H76B H 0.3742 -0.0326 0.4452 0.188 Uiso 1 1 calc R U . . .
H76C H 0.3271 -0.1299 0.3946 0.188 Uiso 1 1 calc R U . . .


_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 C1 1.997(3) 2_666 ?
Fe1 C1 1.997(3) . ?
Fe2 C21 1.988(3) . ?
Fe2 C21 1.988(3) 2_765 ?
N1 C1 1.310(3) . ?
N1 C9 1.459(3) . ?
N1 C6 1.526(3) . ?
N2 C21 1.310(3) . ?
N2 C29 1.456(3) . ?
N2 C24 1.526(3) . ?
O1 C74 1.401(5) . ?
O1 C75 1.411(6) . ?
B1 C65 1.640(4) . ?
B1 C57 1.643(4) . ?
B1 C49 1.645(4) . ?
B1 C41 1.646(4) . ?
C1 C2 1.522(4) . ?
C2 C5 1.491(5) . ?
C2 C4 1.500(6) . ?
C2 C3 1.504(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.511(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.507(5) . ?
C6 C7 1.519(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.402(4) . ?
C9 C14 1.407(4) . ?
C10 C11 1.395(4) . ?
C10 C18 1.521(4) . ?
C11 C12 1.379(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.373(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.396(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.519(4) . ?
C15 C17 1.530(5) . ?
C15 C16 1.533(5) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.527(4) . ?
C18 C19 1.533(4) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.520(4) . ?
C22 C28 1.528(4) . ?
C22 C27 1.534(4) . ?
C22 C23 1.543(4) . ?
C23 C24 1.525(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.516(4) . ?
C24 C26 1.522(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.404(4) . ?
C29 C34 1.408(4) . ?
C30 C31 1.392(4) . ?
C30 C38 1.521(4) . ?
C31 C32 1.376(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.379(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.393(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.517(4) . ?
C35 C37 1.529(4) . ?
C35 C36 1.535(4) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.532(4) . ?
C38 C39 1.537(4) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.399(4) . ?
C41 C46 1.402(3) . ?
C42 C43 1.388(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.386(4) . ?
C43 C48 1.494(4) . ?
C44 C45 1.384(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.383(4) . ?
C45 C47 1.473(4) . ?
C46 H46A 0.9500 . ?
C47 F12' 1.253(6) . ?
C47 F12 1.286(5) . ?
C47 F10 1.297(4) . ?
C47 F10' 1.297(7) . ?
C47 F11 1.363(4) . ?
C47 F11' 1.365(6) . ?
C48 F7 1.299(7) . ?
C48 F7' 1.299(7) . ?
C48 F9 1.306(6) . ?
C48 F9' 1.356(6) . ?
C48 F8 1.362(6) . ?
C48 F8' 1.363(5) . ?
C49 C54 1.391(4) . ?
C49 C50 1.400(4) . ?
C50 C51 1.392(4) . ?
C50 H50A 0.9500 . ?
C51 C52 1.385(4) . ?
C51 C55 1.486(4) . ?
C52 C53 1.381(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.394(4) . ?
C53 C56 1.495(4) . ?
C54 H54A 0.9500 . ?
C55 F15' 1.256(7) . ?
C55 F15 1.284(5) . ?
C55 F13' 1.316(6) . ?
C55 F13 1.335(5) . ?
C55 F14 1.341(5) . ?
C55 F14' 1.344(7) . ?
C56 F18 1.287(5) . ?
C56 F16 1.300(5) . ?
C56 F17 1.313(5) . ?
C56 F17' 1.320(8) . ?
C56 F18' 1.324(8) . ?
C56 F16' 1.349(8) . ?
C57 C62 1.395(4) . ?
C57 C58 1.399(4) . ?
C58 C59 1.385(4) . ?
C58 H58A 0.9500 . ?
C59 C60 1.386(4) . ?
C59 C63 1.496(4) . ?
C60 C61 1.381(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.394(4) . ?
C61 C64 1.495(4) . ?
C62 H62A 0.9500 . ?
C63 F3 1.228(4) . ?
C63 F3' 1.238(6) . ?
C63 F2 1.328(4) . ?
C63 F2' 1.337(5) . ?
C63 F1 1.341(4) . ?
C63 F1' 1.393(6) . ?
C64 F4' 1.307(9) . ?
C64 F4 1.328(6) . ?
C64 F5' 1.331(8) . ?
C64 F6' 1.338(8) . ?
C64 F6 1.338(5) . ?
C64 F5 1.355(5) . ?
C65 C70 1.402(4) . ?
C65 C66 1.402(4) . ?
C66 C67 1.396(4) . ?
C66 H66A 0.9500 . ?
C67 C68 1.386(4) . ?
C67 C72 1.495(4) . ?
C68 C69 1.386(4) . ?
C68 H68A 0.9500 . ?
C69 C70 1.388(4) . ?
C69 C71 1.487(4) . ?
C70 H70A 0.9500 . ?
C71 F22' 1.293(7) . ?
C71 F22 1.299(4) . ?
C71 F23' 1.304(6) . ?
C71 F23 1.317(4) . ?
C71 F24 1.334(4) . ?
C71 F24' 1.377(7) . ?
C72 F19' 1.294(7) . ?
C72 F21 1.300(5) . ?
C72 F19 1.313(5) . ?
C72 F21' 1.316(8) . ?
C72 F20 1.352(4) . ?
C72 F20' 1.375(7) . ?
C73 C74 1.482(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.489(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C1 180.0 2_666 . ?
C21 Fe2 C21 180.0 . 2_765 ?
C1 N1 C9 119.9(2) . . ?
C1 N1 C6 116.4(2) . . ?
C9 N1 C6 123.6(2) . . ?
C21 N2 C29 120.3(2) . . ?
C21 N2 C24 116.5(2) . . ?
C29 N2 C24 123.2(2) . . ?
C74 O1 C75 113.6(3) . . ?
C65 B1 C57 113.7(2) . . ?
C65 B1 C49 105.0(2) . . ?
C57 B1 C49 112.2(2) . . ?
C65 B1 C41 110.7(2) . . ?
C57 B1 C41 103.5(2) . . ?
C49 B1 C41 112.0(2) . . ?
N1 C1 C2 108.4(2) . . ?
N1 C1 Fe1 120.97(19) . . ?
C2 C1 Fe1 130.6(2) . . ?
C5 C2 C4 112.2(4) . . ?
C5 C2 C3 111.5(4) . . ?
C4 C2 C3 108.6(4) . . ?
C5 C2 C1 104.6(3) . . ?
C4 C2 C1 110.0(3) . . ?
C3 C2 C1 109.9(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 110.9(3) . . ?
C2 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C8 C6 C5 113.7(3) . . ?
C8 C6 C7 108.0(3) . . ?
C5 C6 C7 113.2(4) . . ?
C8 C6 N1 111.6(2) . . ?
C5 C6 N1 99.7(2) . . ?
C7 C6 N1 110.5(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 122.0(3) . . ?
C10 C9 N1 119.0(2) . . ?
C14 C9 N1 118.8(2) . . ?
C11 C10 C9 117.6(3) . . ?
C11 C10 C18 118.6(2) . . ?
C9 C10 C18 123.7(2) . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 121.6(3) . . ?
C12 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C13 C14 C9 117.3(3) . . ?
C13 C14 C15 118.7(3) . . ?
C9 C14 C15 123.6(3) . . ?
C14 C15 C17 109.7(2) . . ?
C14 C15 C16 112.7(3) . . ?
C17 C15 C16 110.4(3) . . ?
C14 C15 H15A 107.9 . . ?
C17 C15 H15A 107.9 . . ?
C16 C15 H15A 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 C20 111.9(3) . . ?
C10 C18 C19 110.4(3) . . ?
C20 C18 C19 110.1(3) . . ?
C10 C18 H18A 108.1 . . ?
C20 C18 H18A 108.1 . . ?
C19 C18 H18A 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 108.4(2) . . ?
N2 C21 Fe2 120.45(19) . . ?
C22 C21 Fe2 131.13(19) . . ?
C21 C22 C28 110.5(2) . . ?
C21 C22 C27 108.7(2) . . ?
C28 C22 C27 108.8(3) . . ?
C21 C22 C23 103.9(2) . . ?
C28 C22 C23 111.9(2) . . ?
C27 C22 C23 112.9(3) . . ?
C24 C23 C22 107.4(2) . . ?
C24 C23 H23A 110.2 . . ?
C22 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
C22 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C25 C24 C26 108.8(3) . . ?
C25 C24 C23 112.4(2) . . ?
C26 C24 C23 114.0(3) . . ?
C25 C24 N2 111.4(2) . . ?
C26 C24 N2 110.0(2) . . ?
C23 C24 N2 99.8(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 122.2(3) . . ?
C30 C29 N2 119.4(2) . . ?
C34 C29 N2 118.4(2) . . ?
C31 C30 C29 117.3(3) . . ?
C31 C30 C38 118.5(3) . . ?
C29 C30 C38 124.0(2) . . ?
C32 C31 C30 121.9(3) . . ?
C32 C31 H31A 119.0 . . ?
C30 C31 H31A 119.0 . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C32 C33 C34 122.0(3) . . ?
C32 C33 H33A 119.0 . . ?
C34 C33 H33A 119.0 . . ?
C33 C34 C29 117.0(3) . . ?
C33 C34 C35 119.2(3) . . ?
C29 C34 C35 123.6(3) . . ?
C34 C35 C37 110.2(2) . . ?
C34 C35 C36 112.6(3) . . ?
C37 C35 C36 109.9(3) . . ?
C34 C35 H35A 108.0 . . ?
C37 C35 H35A 108.0 . . ?
C36 C35 H35A 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 C40 112.5(2) . . ?
C30 C38 C39 110.0(2) . . ?
C40 C38 C39 109.7(2) . . ?
C30 C38 H38A 108.2 . . ?
C40 C38 H38A 108.2 . . ?
C39 C38 H38A 108.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 115.1(2) . . ?
C42 C41 B1 120.6(2) . . ?
C46 C41 B1 124.1(2) . . ?
C43 C42 C41 122.6(2) . . ?
C43 C42 H42A 118.7 . . ?
C41 C42 H42A 118.7 . . ?
C44 C43 C42 121.0(2) . . ?
C44 C43 C48 119.6(2) . . ?
C42 C43 C48 119.4(2) . . ?
C45 C44 C43 117.5(2) . . ?
C45 C44 H44A 121.2 . . ?
C43 C44 H44A 121.2 . . ?
C46 C45 C44 121.2(2) . . ?
C46 C45 C47 119.8(2) . . ?
C44 C45 C47 119.0(2) . . ?
C45 C46 C41 122.5(2) . . ?
C45 C46 H46A 118.7 . . ?
C41 C46 H46A 118.7 . . ?
F12 C47 F10 107.2(3) . . ?
F12' C47 F10' 108.3(5) . . ?
F12 C47 F11 102.6(3) . . ?
F10 C47 F11 101.7(3) . . ?
F12' C47 F11' 104.7(4) . . ?
F10' C47 F11' 101.7(5) . . ?
F12' C47 C45 115.9(5) . . ?
F12 C47 C45 114.8(4) . . ?
F10 C47 C45 117.4(3) . . ?
F10' C47 C45 114.2(5) . . ?
F11 C47 C45 111.4(3) . . ?
F11' C47 C45 110.7(4) . . ?
F7 C48 F9 109.9(5) . . ?
F7' C48 F9' 106.7(5) . . ?
F7 C48 F8 106.1(5) . . ?
F9 C48 F8 105.2(4) . . ?
F7' C48 F8' 106.1(5) . . ?
F9' C48 F8' 102.5(4) . . ?
F7 C48 C43 115.2(7) . . ?
F7' C48 C43 116.6(6) . . ?
F9 C48 C43 109.7(3) . . ?
F9' C48 C43 110.0(6) . . ?
F8 C48 C43 110.3(6) . . ?
F8' C48 C43 113.8(3) . . ?
C54 C49 C50 115.7(2) . . ?
C54 C49 B1 123.2(2) . . ?
C50 C49 B1 121.0(2) . . ?
C51 C50 C49 122.3(3) . . ?
C51 C50 H50A 118.8 . . ?
C49 C50 H50A 118.8 . . ?
C52 C51 C50 120.6(3) . . ?
C52 C51 C55 119.3(2) . . ?
C50 C51 C55 120.1(3) . . ?
C53 C52 C51 118.1(2) . . ?
C53 C52 H52A 120.9 . . ?
C51 C52 H52A 120.9 . . ?
C52 C53 C54 120.9(3) . . ?
C52 C53 C56 119.5(2) . . ?
C54 C53 C56 119.6(3) . . ?
C49 C54 C53 122.3(2) . . ?
C49 C54 H54A 118.8 . . ?
C53 C54 H54A 118.8 . . ?
F15' C55 F13' 108.8(5) . . ?
F15 C55 F13 105.7(4) . . ?
F15 C55 F14 106.1(3) . . ?
F13 C55 F14 102.3(3) . . ?
F15' C55 F14' 107.2(5) . . ?
F13' C55 F14' 102.9(5) . . ?
F15' C55 C51 117.1(7) . . ?
F15 C55 C51 115.8(4) . . ?
F13' C55 C51 111.0(4) . . ?
F13 C55 C51 113.5(3) . . ?
F14 C55 C51 112.3(3) . . ?
F14' C55 C51 108.8(6) . . ?
F18 C56 F16 107.7(4) . . ?
F18 C56 F17 106.7(4) . . ?
F16 C56 F17 105.7(4) . . ?
F17' C56 F18' 104.1(6) . . ?
F17' C56 F16' 102.7(6) . . ?
F18' C56 F16' 102.3(6) . . ?
F18 C56 C53 112.6(4) . . ?
F16 C56 C53 112.5(4) . . ?
F17 C56 C53 111.3(4) . . ?
F17' C56 C53 116.2(8) . . ?
F18' C56 C53 114.7(7) . . ?
F16' C56 C53 115.1(7) . . ?
C62 C57 C58 115.5(2) . . ?
C62 C57 B1 122.5(2) . . ?
C58 C57 B1 121.6(2) . . ?
C59 C58 C57 122.3(2) . . ?
C59 C58 H58A 118.8 . . ?
C57 C58 H58A 118.8 . . ?
C58 C59 C60 121.0(2) . . ?
C58 C59 C63 119.5(2) . . ?
C60 C59 C63 119.5(2) . . ?
C61 C60 C59 117.9(2) . . ?
C61 C60 H60A 121.0 . . ?
C59 C60 H60A 121.0 . . ?
C60 C61 C62 120.8(2) . . ?
C60 C61 C64 120.1(2) . . ?
C62 C61 C64 119.1(2) . . ?
C61 C62 C57 122.4(2) . . ?
C61 C62 H62A 118.8 . . ?
C57 C62 H62A 118.8 . . ?
F3 C63 F2 108.6(3) . . ?
F3' C63 F2' 107.7(4) . . ?
F3 C63 F1 108.2(3) . . ?
F2 C63 F1 101.2(3) . . ?
F3' C63 F1' 104.2(5) . . ?
F2' C63 F1' 98.4(4) . . ?
F3 C63 C59 115.4(3) . . ?
F3' C63 C59 120.6(5) . . ?
F2 C63 C59 110.8(3) . . ?
F2' C63 C59 114.0(4) . . ?
F1 C63 C59 111.7(3) . . ?
F1' C63 C59 109.2(4) . . ?
F4' C64 F5' 108.3(7) . . ?
F4' C64 F6' 107.9(7) . . ?
F5' C64 F6' 106.2(7) . . ?
F4 C64 F6 106.7(4) . . ?
F4 C64 F5 105.8(4) . . ?
F6 C64 F5 104.9(4) . . ?
F4' C64 C61 117.8(11) . . ?
F4 C64 C61 115.1(6) . . ?
F5' C64 C61 107.9(9) . . ?
F6' C64 C61 108.0(12) . . ?
F6 C64 C61 113.8(5) . . ?
F5 C64 C61 109.8(5) . . ?
C70 C65 C66 115.4(2) . . ?
C70 C65 B1 120.3(2) . . ?
C66 C65 B1 124.0(2) . . ?
C67 C66 C65 122.2(2) . . ?
C67 C66 H66A 118.9 . . ?
C65 C66 H66A 118.9 . . ?
C68 C67 C66 120.9(2) . . ?
C68 C67 C72 119.1(2) . . ?
C66 C67 C72 119.9(2) . . ?
C67 C68 C69 118.0(2) . . ?
C67 C68 H68A 121.0 . . ?
C69 C68 H68A 121.0 . . ?
C68 C69 C70 120.8(2) . . ?
C68 C69 C71 119.4(2) . . ?
C70 C69 C71 119.9(2) . . ?
C69 C70 C65 122.7(2) . . ?
C69 C70 H70A 118.7 . . ?
C65 C70 H70A 118.7 . . ?
F22' C71 F23' 108.2(6) . . ?
F22 C71 F23 107.0(3) . . ?
F22 C71 F24 106.0(3) . . ?
F23 C71 F24 104.8(3) . . ?
F22' C71 F24' 103.5(5) . . ?
F23' C71 F24' 102.8(4) . . ?
F22' C71 C69 112.9(7) . . ?
F22 C71 C69 113.3(3) . . ?
F23' C71 C69 117.5(5) . . ?
F23 C71 C69 114.0(3) . . ?
F24 C71 C69 110.9(3) . . ?
F24' C71 C69 110.7(5) . . ?
F21 C72 F19 108.3(4) . . ?
F19' C72 F21' 108.3(7) . . ?
F21 C72 F20 105.8(3) . . ?
F19 C72 F20 104.7(3) . . ?
F19' C72 F20' 104.7(5) . . ?
F21' C72 F20' 103.2(6) . . ?
F19' C72 C67 117.4(7) . . ?
F21 C72 C67 113.1(3) . . ?
F19 C72 C67 113.8(4) . . ?
F21' C72 C67 112.9(9) . . ?
F20 C72 C67 110.5(3) . . ?
F20' C72 C67 109.0(6) . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O1 C74 C73 109.7(3) . . ?
O1 C74 H74A 109.7 . . ?
C73 C74 H74A 109.7 . . ?
O1 C74 H74B 109.7 . . ?
C73 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
O1 C75 C76 109.8(5) . . ?
O1 C75 H75A 109.7 . . ?
C76 C75 H75A 109.7 . . ?
O1 C75 H75B 109.7 . . ?
C76 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 -179.2(2) . . . . ?
C6 N1 C1 C2 -0.6(3) . . . . ?
C9 N1 C1 Fe1 0.8(3) . . . . ?
C6 N1 C1 Fe1 179.4(2) . . . . ?
N1 C1 C2 C5 0.2(4) . . . . ?
Fe1 C1 C2 C5 -179.8(3) . . . . ?
N1 C1 C2 C4 120.9(4) . . . . ?
Fe1 C1 C2 C4 -59.1(4) . . . . ?
N1 C1 C2 C3 -119.6(3) . . . . ?
Fe1 C1 C2 C3 60.4(4) . . . . ?
C4 C2 C5 C6 -118.9(4) . . . . ?
C3 C2 C5 C6 119.1(4) . . . . ?
C1 C2 C5 C6 0.3(5) . . . . ?
C2 C5 C6 C8 118.2(4) . . . . ?
C2 C5 C6 C7 -118.0(4) . . . . ?
C2 C5 C6 N1 -0.6(5) . . . . ?
C1 N1 C6 C8 -119.6(3) . . . . ?
C9 N1 C6 C8 58.9(4) . . . . ?
C1 N1 C6 C5 0.8(4) . . . . ?
C9 N1 C6 C5 179.3(3) . . . . ?
C1 N1 C6 C7 120.2(3) . . . . ?
C9 N1 C6 C7 -61.3(4) . . . . ?
C1 N1 C9 C10 85.9(3) . . . . ?
C6 N1 C9 C10 -92.6(3) . . . . ?
C1 N1 C9 C14 -90.5(3) . . . . ?
C6 N1 C9 C14 91.0(3) . . . . ?
C14 C9 C10 C11 -1.8(4) . . . . ?
N1 C9 C10 C11 -178.2(2) . . . . ?
C14 C9 C10 C18 174.1(3) . . . . ?
N1 C9 C10 C18 -2.2(4) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C18 C10 C11 C12 -175.9(3) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C9 -1.1(4) . . . . ?
C12 C13 C14 C15 172.5(3) . . . . ?
C10 C9 C14 C13 2.3(4) . . . . ?
N1 C9 C14 C13 178.6(2) . . . . ?
C10 C9 C14 C15 -171.1(3) . . . . ?
N1 C9 C14 C15 5.3(4) . . . . ?
C13 C14 C15 C17 -70.5(3) . . . . ?
C9 C14 C15 C17 102.7(3) . . . . ?
C13 C14 C15 C16 52.9(4) . . . . ?
C9 C14 C15 C16 -133.8(3) . . . . ?
C11 C10 C18 C20 -58.3(4) . . . . ?
C9 C10 C18 C20 125.8(3) . . . . ?
C11 C10 C18 C19 64.7(3) . . . . ?
C9 C10 C18 C19 -111.2(3) . . . . ?
C29 N2 C21 C22 179.5(2) . . . . ?
C24 N2 C21 C22 0.6(3) . . . . ?
C29 N2 C21 Fe2 -1.5(3) . . . . ?
C24 N2 C21 Fe2 179.73(17) . . . . ?
N2 C21 C22 C28 131.8(2) . . . . ?
Fe2 C21 C22 C28 -47.2(3) . . . . ?
N2 C21 C22 C27 -108.8(3) . . . . ?
Fe2 C21 C22 C27 72.2(3) . . . . ?
N2 C21 C22 C23 11.6(3) . . . . ?
Fe2 C21 C22 C23 -167.4(2) . . . . ?
C21 C22 C23 C24 -19.3(3) . . . . ?
C28 C22 C23 C24 -138.5(3) . . . . ?
C27 C22 C23 C24 98.2(3) . . . . ?
C22 C23 C24 C25 136.9(3) . . . . ?
C22 C23 C24 C26 -98.6(3) . . . . ?
C22 C23 C24 N2 18.7(3) . . . . ?
C21 N2 C24 C25 -131.5(3) . . . . ?
C29 N2 C24 C25 49.7(3) . . . . ?
C21 N2 C24 C26 107.7(3) . . . . ?
C29 N2 C24 C26 -71.1(3) . . . . ?
C21 N2 C24 C23 -12.5(3) . . . . ?
C29 N2 C24 C23 168.7(2) . . . . ?
C21 N2 C29 C30 -87.7(3) . . . . ?
C24 N2 C29 C30 91.0(3) . . . . ?
C21 N2 C29 C34 89.6(3) . . . . ?
C24 N2 C29 C34 -91.7(3) . . . . ?
C34 C29 C30 C31 4.0(4) . . . . ?
N2 C29 C30 C31 -178.8(2) . . . . ?
C34 C29 C30 C38 -171.1(2) . . . . ?
N2 C29 C30 C38 6.1(4) . . . . ?
C29 C30 C31 C32 -2.0(4) . . . . ?
C38 C30 C31 C32 173.4(3) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C31 C32 C33 C34 1.6(5) . . . . ?
C32 C33 C34 C29 0.3(4) . . . . ?
C32 C33 C34 C35 -175.2(3) . . . . ?
C30 C29 C34 C33 -3.2(4) . . . . ?
N2 C29 C34 C33 179.6(2) . . . . ?
C30 C29 C34 C35 172.0(2) . . . . ?
N2 C29 C34 C35 -5.2(4) . . . . ?
C33 C34 C35 C37 69.2(4) . . . . ?
C29 C34 C35 C37 -105.9(3) . . . . ?
C33 C34 C35 C36 -53.9(4) . . . . ?
C29 C34 C35 C36 131.0(3) . . . . ?
C31 C30 C38 C40 57.1(3) . . . . ?
C29 C30 C38 C40 -127.8(3) . . . . ?
C31 C30 C38 C39 -65.5(3) . . . . ?
C29 C30 C38 C39 109.6(3) . . . . ?
C65 B1 C41 C42 46.9(3) . . . . ?
C57 B1 C41 C42 -75.2(3) . . . . ?
C49 B1 C41 C42 163.6(2) . . . . ?
C65 B1 C41 C46 -138.4(2) . . . . ?
C57 B1 C41 C46 99.5(3) . . . . ?
C49 B1 C41 C46 -21.6(3) . . . . ?
C46 C41 C42 C43 0.2(4) . . . . ?
B1 C41 C42 C43 175.4(2) . . . . ?
C41 C42 C43 C44 1.7(4) . . . . ?
C41 C42 C43 C48 -177.0(2) . . . . ?
C42 C43 C44 C45 -1.9(4) . . . . ?
C48 C43 C44 C45 176.8(3) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C43 C44 C45 C47 179.3(3) . . . . ?
C44 C45 C46 C41 1.8(4) . . . . ?
C47 C45 C46 C41 -177.3(3) . . . . ?
C42 C41 C46 C45 -1.9(4) . . . . ?
B1 C41 C46 C45 -176.9(2) . . . . ?
C46 C45 C47 F12' 105.9(8) . . . . ?
C44 C45 C47 F12' -73.2(8) . . . . ?
C46 C45 C47 F12 -62.0(5) . . . . ?
C44 C45 C47 F12 118.9(5) . . . . ?
C46 C45 C47 F10 170.7(4) . . . . ?
C44 C45 C47 F10 -8.4(5) . . . . ?
C46 C45 C47 F10' -21.1(7) . . . . ?
C44 C45 C47 F10' 159.8(6) . . . . ?
C46 C45 C47 F11 54.1(5) . . . . ?
C44 C45 C47 F11 -125.0(4) . . . . ?
C46 C45 C47 F11' -135.1(7) . . . . ?
C44 C45 C47 F11' 45.8(7) . . . . ?
C44 C43 C48 F7 143.6(5) . . . . ?
C42 C43 C48 F7 -37.6(5) . . . . ?
C44 C43 C48 F7' 2.4(6) . . . . ?
C42 C43 C48 F7' -178.8(5) . . . . ?
C44 C43 C48 F9 -91.7(4) . . . . ?
C42 C43 C48 F9 87.0(4) . . . . ?
C44 C43 C48 F9' 124.0(5) . . . . ?
C42 C43 C48 F9' -57.3(5) . . . . ?
C44 C43 C48 F8 23.7(5) . . . . ?
C42 C43 C48 F8 -157.6(5) . . . . ?
C44 C43 C48 F8' -121.6(3) . . . . ?
C42 C43 C48 F8' 57.1(4) . . . . ?
C65 B1 C49 C54 -96.2(3) . . . . ?
C57 B1 C49 C54 27.7(3) . . . . ?
C41 B1 C49 C54 143.6(2) . . . . ?
C65 B1 C49 C50 79.4(3) . . . . ?
C57 B1 C49 C50 -156.6(2) . . . . ?
C41 B1 C49 C50 -40.7(3) . . . . ?
C54 C49 C50 C51 -2.8(4) . . . . ?
B1 C49 C50 C51 -178.8(2) . . . . ?
C49 C50 C51 C52 0.9(4) . . . . ?
C49 C50 C51 C55 -179.5(3) . . . . ?
C50 C51 C52 C53 1.5(4) . . . . ?
C55 C51 C52 C53 -178.0(3) . . . . ?
C51 C52 C53 C54 -1.9(4) . . . . ?
C51 C52 C53 C56 177.9(3) . . . . ?
C50 C49 C54 C53 2.4(4) . . . . ?
B1 C49 C54 C53 178.3(2) . . . . ?
C52 C53 C54 C49 -0.1(4) . . . . ?
C56 C53 C54 C49 -179.9(3) . . . . ?
C52 C51 C55 F15' 173.9(7) . . . . ?
C50 C51 C55 F15' -5.7(7) . . . . ?
C52 C51 C55 F15 -28.9(5) . . . . ?
C50 C51 C55 F15 151.6(4) . . . . ?
C52 C51 C55 F13' 48.1(6) . . . . ?
C50 C51 C55 F13' -131.4(6) . . . . ?
C52 C51 C55 F13 -151.4(3) . . . . ?
C50 C51 C55 F13 29.1(4) . . . . ?
C52 C51 C55 F14 93.1(4) . . . . ?
C50 C51 C55 F14 -86.4(4) . . . . ?
C52 C51 C55 F14' -64.4(6) . . . . ?
C50 C51 C55 F14' 116.0(6) . . . . ?
C52 C53 C56 F18 134.1(4) . . . . ?
C54 C53 C56 F18 -46.1(5) . . . . ?
C52 C53 C56 F16 12.3(5) . . . . ?
C54 C53 C56 F16 -168.0(4) . . . . ?
C52 C53 C56 F17 -106.1(4) . . . . ?
C54 C53 C56 F17 73.6(4) . . . . ?
C52 C53 C56 F17' 43.2(8) . . . . ?
C54 C53 C56 F17' -137.1(8) . . . . ?
C52 C53 C56 F18' -78.4(7) . . . . ?
C54 C53 C56 F18' 101.3(7) . . . . ?
C52 C53 C56 F16' 163.3(7) . . . . ?
C54 C53 C56 F16' -17.0(8) . . . . ?
C65 B1 C57 C62 -29.6(3) . . . . ?
C49 B1 C57 C62 -148.6(2) . . . . ?
C41 B1 C57 C62 90.5(3) . . . . ?
C65 B1 C57 C58 157.6(2) . . . . ?
C49 B1 C57 C58 38.7(3) . . . . ?
C41 B1 C57 C58 -82.3(3) . . . . ?
C62 C57 C58 C59 1.4(4) . . . . ?
B1 C57 C58 C59 174.6(2) . . . . ?
C57 C58 C59 C60 -0.5(4) . . . . ?
C57 C58 C59 C63 178.4(2) . . . . ?
C58 C59 C60 C61 -0.2(4) . . . . ?
C63 C59 C60 C61 -179.1(2) . . . . ?
C59 C60 C61 C62 0.0(4) . . . . ?
C59 C60 C61 C64 -179.5(2) . . . . ?
C60 C61 C62 C57 1.0(4) . . . . ?
C64 C61 C62 C57 -179.5(2) . . . . ?
C58 C57 C62 C61 -1.6(4) . . . . ?
B1 C57 C62 C61 -174.8(2) . . . . ?
C58 C59 C63 F3 -83.4(5) . . . . ?
C60 C59 C63 F3 95.5(5) . . . . ?
C58 C59 C63 F3' 76.2(6) . . . . ?
C60 C59 C63 F3' -104.9(6) . . . . ?
C58 C59 C63 F2 40.5(4) . . . . ?
C60 C59 C63 F2 -140.6(3) . . . . ?
C58 C59 C63 F2' -153.2(5) . . . . ?
C60 C59 C63 F2' 25.7(6) . . . . ?
C58 C59 C63 F1 152.5(4) . . . . ?
C60 C59 C63 F1 -28.6(5) . . . . ?
C58 C59 C63 F1' -44.3(4) . . . . ?
C60 C59 C63 F1' 134.6(4) . . . . ?
C60 C61 C64 F4' -153.8(9) . . . . ?
C62 C61 C64 F4' 26.7(9) . . . . ?
C60 C61 C64 F4 -16.6(5) . . . . ?
C62 C61 C64 F4 163.9(5) . . . . ?
C60 C61 C64 F5' 83.2(7) . . . . ?
C62 C61 C64 F5' -96.3(7) . . . . ?
C60 C61 C64 F6' -31.3(9) . . . . ?
C62 C61 C64 F6' 149.2(9) . . . . ?
C60 C61 C64 F6 107.1(4) . . . . ?
C62 C61 C64 F6 -72.4(4) . . . . ?
C60 C61 C64 F5 -135.7(4) . . . . ?
C62 C61 C64 F5 44.8(5) . . . . ?
C57 B1 C65 C70 154.5(2) . . . . ?
C49 B1 C65 C70 -82.5(3) . . . . ?
C41 B1 C65 C70 38.6(3) . . . . ?
C57 B1 C65 C66 -32.4(3) . . . . ?
C49 B1 C65 C66 90.6(3) . . . . ?
C41 B1 C65 C66 -148.3(2) . . . . ?
C70 C65 C66 C67 -0.7(4) . . . . ?
B1 C65 C66 C67 -174.1(2) . . . . ?
C65 C66 C67 C68 2.0(4) . . . . ?
C65 C66 C67 C72 -175.3(2) . . . . ?
C66 C67 C68 C69 -1.2(4) . . . . ?
C72 C67 C68 C69 176.0(2) . . . . ?
C67 C68 C69 C70 -0.6(4) . . . . ?
C67 C68 C69 C71 180.0(2) . . . . ?
C68 C69 C70 C65 1.8(4) . . . . ?
C71 C69 C70 C65 -178.7(2) . . . . ?
C66 C65 C70 C69 -1.1(4) . . . . ?
B1 C65 C70 C69 172.5(2) . . . . ?
C68 C69 C71 F22' -39.2(6) . . . . ?
C70 C69 C71 F22' 141.3(5) . . . . ?
C68 C69 C71 F22 113.4(4) . . . . ?
C70 C69 C71 F22 -66.1(4) . . . . ?
C68 C69 C71 F23' -166.1(6) . . . . ?
C70 C69 C71 F23' 14.4(6) . . . . ?
C68 C69 C71 F23 -9.4(4) . . . . ?
C70 C69 C71 F23 171.2(3) . . . . ?
C68 C69 C71 F24 -127.5(3) . . . . ?
C70 C69 C71 F24 53.1(4) . . . . ?
C68 C69 C71 F24' 76.3(5) . . . . ?
C70 C69 C71 F24' -103.2(5) . . . . ?
C68 C67 C72 F19' -1.5(7) . . . . ?
C66 C67 C72 F19' 175.8(7) . . . . ?
C68 C67 C72 F21 -89.9(4) . . . . ?
C66 C67 C72 F21 87.3(4) . . . . ?
C68 C67 C72 F19 146.0(3) . . . . ?
C66 C67 C72 F19 -36.7(4) . . . . ?
C68 C67 C72 F21' 125.7(6) . . . . ?
C66 C67 C72 F21' -57.0(7) . . . . ?
C68 C67 C72 F20 28.5(4) . . . . ?
C66 C67 C72 F20 -154.2(3) . . . . ?
C68 C67 C72 F20' -120.2(5) . . . . ?
C66 C67 C72 F20' 57.0(6) . . . . ?
C75 O1 C74 C73 -178.8(3) . . . . ?
C74 O1 C75 C76 -179.3(4) . . . . ?

_refine_diff_density_max         0.954
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.055

_shelxl_version_number           2014-3




#===END


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ether and hexane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1010111'
