# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1045323'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H24 Br2 Fe N2, C7 H8'
_chemical_formula_sum            'C39 H32 Br2 Fe N2'
_chemical_formula_weight         744.33
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.1652(10)
_cell_length_b                   12.2178(9)
_cell_length_c                   20.8109(16)
_cell_angle_alpha                90
_cell_angle_beta                 107.5140(10)
_cell_angle_gamma                90
_cell_volume                     3192.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.476
_exptl_absorpt_coefficient_mu    3.007
_exptl_absorpt_correction_T_max  0.5708
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS - Bruker area detector scaling and absorption correction - V2.10'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35088
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.473
_diffrn_reflns_theta_min         1.957
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7298
_reflns_number_total             9251
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         9251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+1.1754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0901
_refine_special_details          
'Residual electron positive density of 1.1 e/A^3 is close to heavy atom Br1.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C24(H24), C7S(H7S), C23(H23), C4S(H4S), C3S(H3S), C30(H30), C5(H5),
 C12(H12), C6S(H6S), C20(H20), C4(H4), C25(H25), C5S(H5S), C19(H19), C15(H15),
 C8(H8), C29(H29), C28(H28), C11(H11), C27(H27), C14(H14), C13(H13), C9(H9),
 C10(H10), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br1 Br -0.09081(2) 0.33463(2) 0.83160(2) 0.02138(6) Uani 1 1 d . . . . .
Br2 Br 0.19454(2) 0.33053(2) 0.77451(2) 0.02493(6) Uani 1 1 d . . . . .
Fe1 Fe 0.09488(2) 0.35647(2) 0.85136(2) 0.01504(7) Uani 1 1 d . . . . .
C17 C 0.06705(16) 0.63531(16) 0.82374(10) 0.0166(4) Uani 1 1 d . . . . .
C26 C -0.12211(18) 0.66301(17) 0.79248(12) 0.0231(4) Uani 1 1 d . . . . .
H26 H -0.1868 0.6632 0.8039 0.028 Uiso 1 1 calc R . . . .
N2 N 0.17223(13) 0.49737(13) 0.90290(8) 0.0166(3) Uani 1 1 d . . . . .
N1 N 0.16954(14) 0.29380(14) 0.94851(8) 0.0176(3) Uani 1 1 d . . . . .
C18 C -0.02666(17) 0.63796(16) 0.84207(10) 0.0183(4) Uani 1 1 d . . . . .
C24 C -0.03093(19) 0.68589(17) 0.70987(11) 0.0234(5) Uani 1 1 d . . . . .
H24 H -0.0323 0.7027 0.6650 0.028 Uiso 1 1 calc R . . . .
C7S C 0.48069(17) 0.55934(18) 0.87503(12) 0.0252(5) Uani 1 1 d . . . . .
H7S H 0.4190 0.5754 0.8880 0.030 Uiso 1 1 calc R . . . .
C1S C 0.4893(2) 0.3760(2) 0.93185(12) 0.0295(5) Uani 1 1 d . . . . .
H1SA H 0.4790 0.4099 0.9721 0.044 Uiso 1 1 calc GR . . . .
H1SB H 0.5397 0.3151 0.9453 0.044 Uiso 1 1 calc GR . . . .
H1SC H 0.4209 0.3485 0.9029 0.044 Uiso 1 1 calc GR . . . .
C23 C 0.06437(17) 0.65985(16) 0.75761(11) 0.0194(4) Uani 1 1 d . . . . .
H23 H 0.1283 0.6586 0.7454 0.023 Uiso 1 1 calc R . . . .
C2S C 0.53284(17) 0.46002(17) 0.89372(10) 0.0204(4) Uani 1 1 d . . . . .
C4S C 0.66088(17) 0.51485(18) 0.83787(11) 0.0236(4) Uani 1 1 d . . . . .
H4S H 0.7230 0.4994 0.8253 0.028 Uiso 1 1 calc R . . . .
C1 C 0.15185(17) 0.18196(16) 0.97250(10) 0.0174(4) Uani 1 1 d . . . . .
H1 H 0.0822 0.1845 0.9825 0.021 Uiso 1 1 calc R . . . .
C3S C 0.62370(17) 0.43919(17) 0.87521(10) 0.0202(4) Uani 1 1 d . . . . .
H3S H 0.6610 0.3723 0.8882 0.024 Uiso 1 1 calc R . . . .
C30 C 0.28516(17) 0.76944(17) 0.93249(11) 0.0205(4) Uani 1 1 d . . . . .
H30 H 0.3240 0.7636 0.9008 0.025 Uiso 1 1 calc R . . . .
C22 C 0.20165(16) 0.69862(16) 0.92878(10) 0.0171(4) Uani 1 1 d . . . . .
C5 C 0.37999(18) 0.14348(18) 0.98081(12) 0.0245(5) Uani 1 1 d . . . . .
H5 H 0.4511 0.1690 0.9902 0.029 Uiso 1 1 calc R . . . .
C6 C 0.34057(17) 0.13054(16) 1.03876(11) 0.0205(4) Uani 1 1 d . . . . .
C16 C 0.17263(16) 0.61010(16) 0.87505(10) 0.0164(4) Uani 1 1 d . . . . .
H16 H 0.2279 0.6114 0.8510 0.020 Uiso 1 1 calc R . . . .
C12 C 0.41452(19) 0.09962(18) 1.10088(12) 0.0263(5) Uani 1 1 d . . . . .
H12 H 0.4874 0.0906 1.1037 0.032 Uiso 1 1 calc R . . . .
C2 C 0.13858(17) 0.10078(16) 0.91578(10) 0.0192(4) Uani 1 1 d . . . . .
C6S C 0.51729(18) 0.63465(19) 0.83800(12) 0.0276(5) Uani 1 1 d . . . . .
H6S H 0.4805 0.7019 0.8255 0.033 Uiso 1 1 calc R . . . .
C21 C 0.14180(16) 0.70864(16) 0.97398(10) 0.0184(4) Uani 1 1 d . . . . .
C20 C 0.04400(18) 0.64669(17) 0.96877(11) 0.0219(4) Uani 1 1 d . . . . .
H20 H 0.0316 0.6257 1.0097 0.026 Uiso 1 1 calc R . . . .
C4 C 0.32794(19) 0.12372(18) 0.91568(12) 0.0253(5) Uani 1 1 d . . . . .
H4 H 0.3657 0.1392 0.8844 0.030 Uiso 1 1 calc R . . . .
C25 C -0.12417(18) 0.68742(18) 0.72744(12) 0.0259(5) Uani 1 1 d . . . . .
H25 H -0.1897 0.7053 0.6947 0.031 Uiso 1 1 calc R . . . .
C5S C 0.60729(19) 0.61296(19) 0.81893(12) 0.0268(5) Uani 1 1 d . . . . .
H5S H 0.6321 0.6648 0.7931 0.032 Uiso 1 1 calc R . . . .
C19 C -0.02934(18) 0.61720(17) 0.91129(11) 0.0217(4) Uani 1 1 d . . . . .
H19 H -0.0896 0.5787 0.9157 0.026 Uiso 1 1 calc R . . . .
C15 C 0.20340(19) 0.12931(18) 1.09426(11) 0.0235(4) Uani 1 1 d . . . . .
H15 H 0.1311 0.1404 1.0923 0.028 Uiso 1 1 calc R . . . .
C8 C 0.04059(18) 0.04648(17) 0.89045(11) 0.0240(4) Uani 1 1 d . . . . .
H8 H -0.0146 0.0587 0.9104 0.029 Uiso 1 1 calc R . . . .
C7 C 0.23494(18) 0.14591(16) 1.03697(10) 0.0194(4) Uani 1 1 d . . . . .
C29 C 0.31254(18) 0.84933(17) 0.98243(12) 0.0246(5) Uani 1 1 d . . . . .
H29 H 0.3681 0.8996 0.9836 0.029 Uiso 1 1 calc R . . . .
C28 C 0.25924(18) 0.85610(17) 1.03051(11) 0.0227(4) Uani 1 1 d . . . . .
H28 H 0.2804 0.9083 1.0658 0.027 Uiso 1 1 calc R . . . .
C3 C 0.21988(18) 0.08112(17) 0.88738(11) 0.0223(4) Uani 1 1 d . . . . .
C11 C 0.1993(2) 0.01304(18) 0.83100(11) 0.0281(5) Uani 1 1 d . . . . .
H11 H 0.2527 0.0027 0.8094 0.034 Uiso 1 1 calc R . . . .
C27 C 0.17479(18) 0.78606(17) 1.02664(11) 0.0231(4) Uani 1 1 d . . . . .
H27 H 0.1386 0.7901 1.0598 0.028 Uiso 1 1 calc R . . . .
C14 C 0.2770(2) 0.09655(18) 1.15433(11) 0.0279(5) Uani 1 1 d . . . . .
H14 H 0.2550 0.0839 1.1932 0.033 Uiso 1 1 calc R . . . .
C13 C 0.3827(2) 0.08242(18) 1.15717(11) 0.0299(5) Uani 1 1 d . . . . .
H13 H 0.4334 0.0607 1.1982 0.036 Uiso 1 1 calc R . . . .
C9 C 0.0241(2) -0.02514(18) 0.83622(11) 0.0299(5) Uani 1 1 d . . . . .
H9 H -0.0412 -0.0639 0.8201 0.036 Uiso 1 1 calc R . . . .
C10 C 0.1027(2) -0.03943(18) 0.80627(11) 0.0311(5) Uani 1 1 d . . . . .
H10 H 0.0905 -0.0859 0.7681 0.037 Uiso 1 1 calc R . . . .
C31 C 0.23382(17) 0.36157(16) 0.98673(10) 0.0187(4) Uani 1 1 d . . . . .
H31 H 0.2785 0.3407 1.0300 0.022 Uiso 1 1 calc R . . . .
C32 C 0.23579(17) 0.47411(16) 0.96079(10) 0.0199(4) Uani 1 1 d . . . . .
H32 H 0.2831 0.5276 0.9866 0.024 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
Br1 Fe1 2.3689(4) . ?
Br2 Fe1 2.3755(4) . ?
Fe1 N2 2.1199(17) . ?
Fe1 N1 2.1081(17) . ?
C17 C18 1.397(3) . ?
C17 C23 1.399(3) . ?
C17 C16 1.508(3) . ?
C26 H26 0.9500 . ?
C26 C18 1.399(3) . ?
C26 C25 1.378(3) . ?
N2 C16 1.495(2) . ?
N2 C32 1.275(3) . ?
N1 C1 1.497(2) . ?
N1 C31 1.276(3) . ?
C18 C19 1.473(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(3) . ?
C24 C25 1.382(3) . ?
C7S H7S 0.9500 . ?
C7S C2S 1.391(3) . ?
C7S C6S 1.377(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.512(3) . ?
C23 H23 0.9500 . ?
C2S C3S 1.386(3) . ?
C4S H4S 0.9500 . ?
C4S C3S 1.388(3) . ?
C4S C5S 1.387(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.511(3) . ?
C1 C7 1.519(3) . ?
C3S H3S 0.9500 . ?
C30 H30 0.9500 . ?
C30 C22 1.383(3) . ?
C30 C29 1.392(3) . ?
C22 C16 1.520(3) . ?
C22 C21 1.402(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.458(3) . ?
C5 C4 1.344(3) . ?
C6 C12 1.416(3) . ?
C6 C7 1.393(3) . ?
C16 H16 1.0000 . ?
C12 H12 0.9500 . ?
C12 C13 1.374(3) . ?
C2 C8 1.405(3) . ?
C2 C3 1.391(3) . ?
C6S H6S 0.9500 . ?
C6S C5S 1.384(3) . ?
C21 C20 1.469(3) . ?
C21 C27 1.413(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.341(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.462(3) . ?
C25 H25 0.9500 . ?
C5S H5S 0.9500 . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C15 C7 1.390(3) . ?
C15 C14 1.390(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.387(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.386(3) . ?
C3 C11 1.397(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(4) . ?
C27 H27 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.371(4) . ?
C10 H10 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.480(3) . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Fe1 Br2 128.197(15) . . ?
N2 Fe1 Br1 119.53(5) . . ?
N2 Fe1 Br2 99.82(5) . . ?
N1 Fe1 Br1 106.53(5) . . ?
N1 Fe1 Br2 113.87(5) . . ?
N1 Fe1 N2 78.19(7) . . ?
C18 C17 C23 120.06(19) . . ?
C18 C17 C16 120.86(18) . . ?
C23 C17 C16 119.05(19) . . ?
C18 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C18 121.3(2) . . ?
C16 N2 Fe1 127.53(12) . . ?
C32 N2 Fe1 112.08(13) . . ?
C32 N2 C16 119.60(17) . . ?
C1 N1 Fe1 125.24(13) . . ?
C31 N1 Fe1 113.10(14) . . ?
C31 N1 C1 121.66(17) . . ?
C17 C18 C26 118.32(19) . . ?
C17 C18 C19 123.1(2) . . ?
C26 C18 C19 118.6(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 119.9(2) . . ?
C2S C7S H7S 119.6 . . ?
C6S C7S H7S 119.6 . . ?
C6S C7S C2S 120.9(2) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C17 C23 H23 119.8 . . ?
C24 C23 C17 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C7S C2S C1S 120.4(2) . . ?
C3S C2S C7S 118.5(2) . . ?
C3S C2S C1S 121.1(2) . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C5S C4S C3S 120.0(2) . . ?
N1 C1 H1 106.6 . . ?
N1 C1 C2 109.38(16) . . ?
N1 C1 C7 114.60(17) . . ?
C2 C1 H1 106.6 . . ?
C2 C1 C7 112.51(16) . . ?
C7 C1 H1 106.6 . . ?
C2S C3S C4S 120.8(2) . . ?
C2S C3S H3S 119.6 . . ?
C4S C3S H3S 119.6 . . ?
C22 C30 H30 119.9 . . ?
C22 C30 C29 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C30 C22 C16 120.40(18) . . ?
C30 C22 C21 120.38(19) . . ?
C21 C22 C16 119.22(18) . . ?
C6 C5 H5 116.0 . . ?
C4 C5 H5 116.0 . . ?
C4 C5 C6 127.9(2) . . ?
C12 C6 C5 117.8(2) . . ?
C7 C6 C5 124.4(2) . . ?
C7 C6 C12 117.9(2) . . ?
C17 C16 C22 110.47(16) . . ?
C17 C16 H16 107.3 . . ?
N2 C16 C17 110.66(16) . . ?
N2 C16 C22 113.57(16) . . ?
N2 C16 H16 107.3 . . ?
C22 C16 H16 107.3 . . ?
C6 C12 H12 119.4 . . ?
C13 C12 C6 121.1(2) . . ?
C13 C12 H12 119.4 . . ?
C8 C2 C1 118.7(2) . . ?
C3 C2 C1 121.50(19) . . ?
C3 C2 C8 119.8(2) . . ?
C7S C6S H6S 119.8 . . ?
C7S C6S C5S 120.4(2) . . ?
C5S C6S H6S 119.8 . . ?
C22 C21 C20 124.22(19) . . ?
C22 C21 C27 118.35(19) . . ?
C27 C21 C20 117.4(2) . . ?
C21 C20 H20 117.1 . . ?
C19 C20 C21 125.7(2) . . ?
C19 C20 H20 117.1 . . ?
C5 C4 H4 116.2 . . ?
C5 C4 C3 127.5(2) . . ?
C3 C4 H4 116.2 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C4S C5S H5S 120.3 . . ?
C6S C5S C4S 119.4(2) . . ?
C6S C5S H5S 120.3 . . ?
C18 C19 H19 116.4 . . ?
C20 C19 C18 127.1(2) . . ?
C20 C19 H19 116.4 . . ?
C7 C15 H15 119.8 . . ?
C7 C15 C14 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C2 C8 H8 119.9 . . ?
C9 C8 C2 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C6 C7 C1 120.70(19) . . ?
C15 C7 C1 118.6(2) . . ?
C15 C7 C6 120.7(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.5(2) . . ?
C28 C29 H29 119.8 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.5(2) . . ?
C27 C28 H28 120.2 . . ?
C2 C3 C4 123.2(2) . . ?
C2 C3 C11 118.7(2) . . ?
C11 C3 C4 118.0(2) . . ?
C3 C11 H11 119.5 . . ?
C10 C11 C3 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C21 C27 H27 119.6 . . ?
C28 C27 C21 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
N1 C31 H31 121.4 . . ?
N1 C31 C32 117.16(18) . . ?
C32 C31 H31 121.4 . . ?
N2 C32 C31 118.23(18) . . ?
N2 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?

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
Fe1 N2 C16 C17 35.1(2) . . . . ?
Fe1 N2 C16 C22 159.97(13) . . . . ?
Fe1 N2 C32 C31 -9.1(2) . . . . ?
Fe1 N1 C1 C2 37.3(2) . . . . ?
Fe1 N1 C1 C7 164.68(14) . . . . ?
Fe1 N1 C31 C32 7.2(2) . . . . ?
C17 C18 C19 C20 36.5(3) . . . . ?
C26 C18 C19 C20 -142.6(2) . . . . ?
N1 C1 C2 C8 -116.1(2) . . . . ?
N1 C1 C2 C3 62.3(2) . . . . ?
N1 C1 C7 C6 -64.6(2) . . . . ?
N1 C1 C7 C15 114.9(2) . . . . ?
N1 C31 C32 N2 1.4(3) . . . . ?
C18 C17 C23 C24 -0.6(3) . . . . ?
C18 C17 C16 N2 62.4(2) . . . . ?
C18 C17 C16 C22 -64.2(2) . . . . ?
C18 C26 C25 C24 1.0(3) . . . . ?
C7S C2S C3S C4S -1.1(3) . . . . ?
C7S C6S C5S C4S -0.5(3) . . . . ?
C1S C2S C3S C4S 177.4(2) . . . . ?
C23 C17 C18 C26 1.5(3) . . . . ?
C23 C17 C18 C19 -177.60(18) . . . . ?
C23 C17 C16 N2 -119.74(19) . . . . ?
C23 C17 C16 C22 113.6(2) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C2S C7S C6S C5S -0.3(3) . . . . ?
C1 N1 C31 C32 -172.93(18) . . . . ?
C1 C2 C8 C9 177.13(19) . . . . ?
C1 C2 C3 C4 9.2(3) . . . . ?
C1 C2 C3 C11 -174.01(19) . . . . ?
C3S C4S C5S C6S 0.4(3) . . . . ?
C30 C22 C16 C17 -110.5(2) . . . . ?
C30 C22 C16 N2 124.5(2) . . . . ?
C30 C22 C21 C20 172.03(19) . . . . ?
C30 C22 C21 C27 -5.5(3) . . . . ?
C30 C29 C28 C27 -3.1(3) . . . . ?
C22 C30 C29 C28 2.5(3) . . . . ?
C22 C21 C20 C19 -34.8(3) . . . . ?
C22 C21 C27 C28 4.9(3) . . . . ?
C5 C6 C12 C13 -177.9(2) . . . . ?
C5 C6 C7 C1 -2.0(3) . . . . ?
C5 C6 C7 C15 178.4(2) . . . . ?
C5 C4 C3 C2 30.9(4) . . . . ?
C5 C4 C3 C11 -145.8(2) . . . . ?
C6 C5 C4 C3 -2.1(4) . . . . ?
C6 C12 C13 C14 -0.8(3) . . . . ?
C16 C17 C18 C26 179.30(18) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C16 C17 C23 C24 -178.43(18) . . . . ?
C16 N2 C32 C31 -179.65(18) . . . . ?
C16 C22 C21 C20 -7.1(3) . . . . ?
C16 C22 C21 C27 175.41(18) . . . . ?
C12 C6 C7 C1 178.42(18) . . . . ?
C12 C6 C7 C15 -1.1(3) . . . . ?
C2 C1 C7 C6 61.1(3) . . . . ?
C2 C1 C7 C15 -119.3(2) . . . . ?
C2 C8 C9 C10 -2.2(3) . . . . ?
C2 C3 C11 C10 -4.0(3) . . . . ?
C6S C7S C2S C1S -177.4(2) . . . . ?
C6S C7S C2S C3S 1.1(3) . . . . ?
C21 C22 C16 C17 68.6(2) . . . . ?
C21 C22 C16 N2 -56.4(2) . . . . ?
C21 C20 C19 C18 1.5(4) . . . . ?
C20 C21 C27 C28 -172.83(19) . . . . ?
C4 C5 C6 C12 147.5(2) . . . . ?
C4 C5 C6 C7 -32.1(4) . . . . ?
C4 C3 C11 C10 172.9(2) . . . . ?
C25 C26 C18 C17 -1.7(3) . . . . ?
C25 C26 C18 C19 177.4(2) . . . . ?
C25 C24 C23 C17 -0.2(3) . . . . ?
C5S C4S C3S C2S 0.3(3) . . . . ?
C15 C14 C13 C12 -0.6(3) . . . . ?
C8 C2 C3 C4 -172.4(2) . . . . ?
C8 C2 C3 C11 4.3(3) . . . . ?
C8 C9 C10 C11 2.6(3) . . . . ?
C7 C1 C2 C8 115.3(2) . . . . ?
C7 C1 C2 C3 -66.3(3) . . . . ?
C7 C6 C12 C13 1.7(3) . . . . ?
C7 C15 C14 C13 1.2(3) . . . . ?
C29 C30 C22 C16 -179.00(19) . . . . ?
C29 C30 C22 C21 1.9(3) . . . . ?
C29 C28 C27 C21 -0.6(3) . . . . ?
C3 C2 C8 C9 -1.3(3) . . . . ?
C3 C11 C10 C9 0.6(3) . . . . ?
C27 C21 C20 C19 142.7(2) . . . . ?
C14 C15 C7 C1 -179.85(19) . . . . ?
C14 C15 C7 C6 -0.3(3) . . . . ?
C31 N1 C1 C2 -142.6(2) . . . . ?
C31 N1 C1 C7 -15.2(3) . . . . ?
C32 N2 C16 C17 -156.02(19) . . . . ?
C32 N2 C16 C22 -31.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1045324'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C44 H48 Fe N2 Na O3), C6 H14'
_chemical_formula_sum            'C94 H110 Fe2 N4 Na2 O6'
_chemical_formula_weight         1549.53
_chemical_melting_point          ?
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'
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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   21.2714(4)
_cell_length_b                   16.1257(3)
_cell_length_c                   24.0679(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.180(2)
_cell_angle_gamma                90
_cell_volume                     8149.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    103(4)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70645
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.641
_diffrn_reflns_theta_min         2.865
_diffrn_ambient_temperature      103(4)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16337
_reflns_number_total             22055
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         22055
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+10.0211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1478
_refine_special_details          
'Constraints and restraints were applied during refinement of disordered THF and hexanes molecules. Some of the disorder problems could not be solved adequately.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C83A-C82A
 1.5 with sigma of 0.02
 C83A-C84A
 1.5 with sigma of 0.02
 C82A-C81A
 1.5 with sigma of 0.02
 C38A-C39A
 1.5 with sigma of 0.02
 C37A-C38A
 1.5 with sigma of 0.02
 C40A-C39A
 1.5 with sigma of 0.02
 C37A-O2A
 1.4 with sigma of 0.02
 O2A-C40A
 1.4 with sigma of 0.02
 C91-C92
 1.54 with sigma of 0.02
 C92-C93
 1.54 with sigma of 0.02
 C93-C94
 1.54 with sigma of 0.02
 C90-C91
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C83) \\sim Ueq, Uanis(C86) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C84A) = Uanis(C83A) = Uanis(C82A) = Uanis(C81A)
Uanis(C40A) = Uanis(C39A) = Uanis(C38A) = Uanis(C37A)
4. Others
 Sof(O5A)=Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(C83A)=Sof(H83C)=Sof(H83D)=
 Sof(C82A)=Sof(H82C)=Sof(H82D)=Sof(C81A)=Sof(H81C)=Sof(H81D)=1-FVAR(1)
 Sof(O5)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=
 Sof(H82A)=Sof(H82B)=Sof(C83)=Sof(H83A)=Sof(H83B)=FVAR(1)
 Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=
 Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(O2A)=1-FVAR(2)
 Sof(O2)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(C39)=Sof(H39A)=Sof(H39B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C20(H20), C19(H19), C16(H16), C1(H1), C63(H63), C60(H60),
 C64(H64), C45(H45), C49(H49), C48(H48)
5.b Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C80(H80A,H80B), C78(H78A,H78B), C77(H77A,H77B), C44(H44A,
 H44B), C33(H33A,H33B), C41(H41A,H41B), C42(H42A,H42B), C37(H37A,H37B),
 C38(H38A,H38B), C40(H40A,H40B), C39(H39A,H39B), C43(H43A,H43B), C34(H34A,H34B),
  C36(H36A,H36B), C87(H87A,H87B), C84(H84A,H84B), C86(H86A,H86B), C88(H88A,
 H88B), C85(H85A,H85B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
 C93(H93A,H93B), C92(H92A,H92B), C91(H91A,H91B), C90(H90A,H90B), C84A(H84C,
 H84D), C83A(H83C,H83D), C82A(H82C,H82D), C81A(H81C,H81D), C37A(H37C,H37D),
 C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9), C10(H10), C8(H8), C12(H12), C15(H15), C13(H13), C14(H14),
 C27(H27), C30(H30), C28(H28), C29(H29), C32(H32), C23(H23), C31(H31), C26(H26),
  C25(H25), C24(H24), C70(H70), C67(H67), C68(H68), C75(H75), C76(H76),
 C73(H73), C69(H69), C71(H71), C72(H72), C74(H74), C55(H55), C54(H54), C52(H52),
  C59(H59), C53(H53), C57(H57), C58(H58), C56(H56)
5.d Idealised Me refined as rotating group:
 C94(H94A,H94B,H94C), C89(H89A,H89B,H89C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.12261(2) 0.13389(2) 0.80226(2) 0.01762(8) Uani 1 1 d . . . A 1
Fe2 Fe 0.36930(2) 0.12603(2) 0.34110(2) 0.01712(8) Uani 1 1 d . . . B 1
C4 C 0.06578(10) 0.17001(14) 0.73071(9) 0.0202(4) Uani 1 1 d . . . A 1
H4 H 0.0541 0.2301 0.7311 0.024 Uiso 1 1 calc R . . A 1
C5 C 0.03046(10) 0.11958(14) 0.76489(9) 0.0201(4) Uani 1 1 d . . . A 1
H5 H -0.0004 0.1520 0.7835 0.024 Uiso 1 1 calc R . . A 1
C7 C 0.04870(11) -0.02479(14) 0.72929(9) 0.0223(5) Uani 1 1 d . . . A 1
C11 C -0.04874(11) 0.00647(16) 0.76418(10) 0.0257(5) Uani 1 1 d . . . A 1
H11 H -0.0752 0.0446 0.7798 0.031 Uiso 1 1 calc R . . A 1
C9 C -0.03244(14) -0.13052(17) 0.73050(11) 0.0342(6) Uani 1 1 d . . . A 1
H9 H -0.0470 -0.1856 0.7226 0.041 Uiso 1 1 calc R . . A 1
C10 C -0.06954(13) -0.07463(17) 0.75411(10) 0.0321(6) Uani 1 1 d . . . A 1
H10 H -0.1093 -0.0916 0.7635 0.038 Uiso 1 1 calc R . . A 1
C6 C 0.01027(11) 0.03356(15) 0.75194(9) 0.0208(5) Uani 1 1 d . . . A 1
C8 C 0.02686(13) -0.10533(16) 0.71826(11) 0.0290(5) Uani 1 1 d . . . A 1
H8 H 0.0526 -0.1439 0.7022 0.035 Uiso 1 1 calc R . . A 1
C12 C 0.07216(12) 0.19845(17) 0.63032(11) 0.0288(5) Uani 1 1 d . . . A 1
H12 H 0.0600 0.2540 0.6363 0.035 Uiso 1 1 calc R . . A 1
C15 C 0.10786(12) 0.03725(18) 0.61195(10) 0.0292(5) Uani 1 1 d . . . A 1
H15 H 0.1195 -0.0183 0.6053 0.035 Uiso 1 1 calc R . . A 1
C13 C 0.08114(13) 0.1739(2) 0.57684(11) 0.0370(7) Uani 1 1 d . . . A 1
H13 H 0.0757 0.2127 0.5468 0.044 Uiso 1 1 calc R . . A 1
C14 C 0.09804(13) 0.0932(2) 0.56747(11) 0.0372(7) Uani 1 1 d . . . A 1
H14 H 0.1029 0.0758 0.5307 0.045 Uiso 1 1 calc R . . A 1
C3 C 0.08076(10) 0.14269(15) 0.67588(10) 0.0218(5) Uani 1 1 d . . . A 1
C2 C 0.10091(11) 0.06179(15) 0.66620(10) 0.0228(5) Uani 1 1 d . . . A 1
C27 C 0.12775(13) 0.12707(15) 0.97889(11) 0.0279(5) Uani 1 1 d . . . A 1
H27 H 0.0841 0.1143 0.9785 0.034 Uiso 1 1 calc R . . A 1
C17 C 0.21316(11) 0.17134(14) 0.93112(10) 0.0223(5) Uani 1 1 d . . . A 1
C18 C 0.14778(11) 0.15467(14) 0.92919(10) 0.0210(5) Uani 1 1 d . . . A 1
C30 C 0.25500(12) 0.16367(17) 0.98163(11) 0.0303(6) Uani 1 1 d . . . A 1
H30 H 0.2987 0.1770 0.9829 0.036 Uiso 1 1 calc R . . A 1
C28 C 0.17021(14) 0.11799(18) 1.02849(12) 0.0370(6) Uani 1 1 d . . . A 1
H28 H 0.1555 0.0988 1.0615 0.044 Uiso 1 1 calc R . . A 1
C29 C 0.23380(14) 0.13679(19) 1.03013(11) 0.0390(7) Uani 1 1 d . . . A 1
H29 H 0.2628 0.1313 1.0643 0.047 Uiso 1 1 calc R . . A 1
C32 C 0.24855(11) 0.08770(14) 0.80985(10) 0.0211(5) Uani 1 1 d . . . A 1
H32 H 0.2934 0.0858 0.8214 0.025 Uiso 1 1 calc R . . A 1
C23 C 0.25899(12) 0.35227(16) 0.86982(10) 0.0250(5) Uani 1 1 d . . . A 1
H23 H 0.3025 0.3416 0.8840 0.030 Uiso 1 1 calc R . . A 1
C31 C 0.21647(11) 0.03435(15) 0.77111(9) 0.0213(5) Uani 1 1 d . . . A 1
H31 H 0.2372 -0.0043 0.7504 0.026 Uiso 1 1 calc R . . A 1
C20 C 0.10086(10) 0.23888(14) 0.84126(9) 0.0190(4) Uani 1 1 d . . . A 1
H20 H 0.0573 0.2604 0.8265 0.023 Uiso 1 1 calc R . . A 1
C19 C 0.10024(10) 0.16820(14) 0.87828(9) 0.0195(4) Uani 1 1 d . . . A 1
H19 H 0.0563 0.1512 0.8833 0.023 Uiso 1 1 calc R . . A 1
C26 C 0.13227(11) 0.38427(14) 0.82886(10) 0.0220(5) Uani 1 1 d . . . A 1
H26 H 0.0889 0.3957 0.8144 0.026 Uiso 1 1 calc R . . A 1
C22 C 0.21549(11) 0.28701(14) 0.86446(9) 0.0202(5) Uani 1 1 d . . . A 1
C21 C 0.15012(11) 0.30312(14) 0.84563(9) 0.0192(4) Uani 1 1 d . . . A 1
C25 C 0.17646(13) 0.44825(15) 0.83296(10) 0.0262(5) Uani 1 1 d . . . A 1
H25 H 0.1634 0.5025 0.8209 0.031 Uiso 1 1 calc R . . A 1
C24 C 0.23987(12) 0.43273(16) 0.85475(10) 0.0275(5) Uani 1 1 d . . . A 1
H24 H 0.2699 0.4768 0.8593 0.033 Uiso 1 1 calc R . . A 1
C16 C 0.23643(10) 0.19858(14) 0.87730(9) 0.0200(5) Uani 1 1 d . . . A 1
H16 H 0.2840 0.1956 0.8828 0.024 Uiso 1 1 calc R . . A 1
C1 C 0.11285(11) 0.00201(14) 0.71590(10) 0.0223(5) Uani 1 1 d . . . A 1
H1 H 0.1362 -0.0477 0.7051 0.027 Uiso 1 1 calc R . . A 1
N2 N 0.20985(9) 0.14438(12) 0.83051(8) 0.0197(4) Uani 1 1 d . . . A 1
N1 N 0.15095(9) 0.04216(12) 0.76505(8) 0.0200(4) Uani 1 1 d . . . A 1
N3 N 0.32863(9) 0.04422(12) 0.29221(8) 0.0191(4) Uani 1 1 d . . . B 1
N4 N 0.28473(9) 0.15420(12) 0.34636(8) 0.0208(4) Uani 1 1 d . . . B 1
C66 C 0.29758(11) 0.29383(14) 0.38455(9) 0.0205(5) Uani 1 1 d . . . B 1
C70 C 0.39131(11) 0.37493(14) 0.37790(9) 0.0218(5) Uani 1 1 d . . . B 1
H70 H 0.4359 0.3787 0.3778 0.026 Uiso 1 1 calc R . . B 1
C67 C 0.26169(12) 0.36658(15) 0.37847(10) 0.0245(5) Uani 1 1 d . . . B 1
H67 H 0.2172 0.3638 0.3789 0.029 Uiso 1 1 calc R . . B 1
C62 C 0.34834(11) 0.14502(14) 0.46253(10) 0.0201(4) Uani 1 1 d . . . B 1
C68 C 0.28965(13) 0.44304(15) 0.37176(10) 0.0281(5) Uani 1 1 d . . . B 1
H68 H 0.2646 0.4921 0.3678 0.034 Uiso 1 1 calc R . . B 1
C65 C 0.36420(11) 0.29701(14) 0.38507(9) 0.0191(4) Uani 1 1 d . . . B 1
C75 C 0.26321(11) 0.05136(15) 0.28021(9) 0.0219(5) Uani 1 1 d . . . B 1
H75 H 0.2376 0.0194 0.2521 0.026 Uiso 1 1 calc R . . B 1
C76 C 0.23873(11) 0.10887(15) 0.31265(10) 0.0227(5) Uani 1 1 d . . . B 1
H76 H 0.1944 0.1168 0.3120 0.027 Uiso 1 1 calc R . . B 1
C73 C 0.25977(14) 0.13267(18) 0.53773(12) 0.0362(6) Uani 1 1 d . . . B 1
H73 H 0.2300 0.1290 0.5631 0.043 Uiso 1 1 calc R . . B 1
C63 C 0.39665(10) 0.15133(14) 0.42478(9) 0.0194(4) Uani 1 1 d . . . B 1
H63 H 0.4379 0.1244 0.4408 0.023 Uiso 1 1 calc R . . B 1
C60 C 0.26580(11) 0.21045(14) 0.38856(10) 0.0218(5) Uani 1 1 d . . . B 1
H60 H 0.2185 0.2178 0.3811 0.026 Uiso 1 1 calc R . . B 1
C69 C 0.35468(12) 0.44693(15) 0.37090(10) 0.0259(5) Uani 1 1 d . . . B 1
H69 H 0.3742 0.4987 0.3655 0.031 Uiso 1 1 calc R . . B 1
C71 C 0.36478(12) 0.10928(15) 0.51588(10) 0.0259(5) Uani 1 1 d . . . B 1
H71 H 0.4068 0.0889 0.5270 0.031 Uiso 1 1 calc R . . B 1
C64 C 0.40496(10) 0.22306(14) 0.39083(9) 0.0192(4) Uani 1 1 d . . . B 1
H64 H 0.4506 0.2354 0.3887 0.023 Uiso 1 1 calc R . . B 1
C61 C 0.28524(11) 0.17464(14) 0.44712(10) 0.0217(5) Uani 1 1 d . . . B 1
C72 C 0.32120(13) 0.10284(18) 0.55293(11) 0.0335(6) Uani 1 1 d . . . B 1
H72 H 0.3335 0.0779 0.5888 0.040 Uiso 1 1 calc R . . B 1
C74 C 0.24224(12) 0.16804(17) 0.48486(11) 0.0298(6) Uani 1 1 d . . . B 1
H74 H 0.2001 0.1881 0.4743 0.036 Uiso 1 1 calc R . . B 1
C55 C 0.51657(11) -0.04389(14) 0.35069(10) 0.0222(5) Uani 1 1 d . . . B 1
H55 H 0.5480 -0.0138 0.3751 0.027 Uiso 1 1 calc R . . B 1
C45 C 0.36058(11) -0.00404(14) 0.25302(9) 0.0206(5) Uani 1 1 d . . . B 1
H45 H 0.3303 -0.0464 0.2338 0.025 Uiso 1 1 calc R . . B 1
C49 C 0.45765(10) 0.08862(13) 0.33001(9) 0.0173(4) Uani 1 1 d . . . B 1
H49 H 0.4924 0.1119 0.3587 0.021 Uiso 1 1 calc R . . B 1
C48 C 0.43214(10) 0.14799(14) 0.28707(9) 0.0194(4) Uani 1 1 d . . . B 1
H48 H 0.4529 0.2036 0.2929 0.023 Uiso 1 1 calc R . . B 1
C46 C 0.38181(11) 0.05283(15) 0.20883(9) 0.0221(5) Uani 1 1 d . . . B 1
C50 C 0.46422(11) -0.00096(14) 0.32089(9) 0.0189(4) Uani 1 1 d . . . B 1
C54 C 0.52355(13) -0.12897(15) 0.34542(11) 0.0285(5) Uani 1 1 d . . . B 1
H54 H 0.5592 -0.1564 0.3664 0.034 Uiso 1 1 calc R . . B 1
C52 C 0.42651(13) -0.13281(15) 0.27921(10) 0.0279(5) Uani 1 1 d . . . B 1
H52 H 0.3959 -0.1635 0.2544 0.033 Uiso 1 1 calc R . . B 1
C51 C 0.41856(11) -0.04761(14) 0.28468(9) 0.0214(5) Uani 1 1 d . . . B 1
C59 C 0.37145(12) 0.03241(17) 0.15183(10) 0.0274(5) Uani 1 1 d . . . B 1
H59 H 0.3515 -0.0188 0.1400 0.033 Uiso 1 1 calc R . . B 1
C53 C 0.47864(14) -0.17393(16) 0.30958(11) 0.0323(6) Uani 1 1 d . . . B 1
H53 H 0.4833 -0.2321 0.3057 0.039 Uiso 1 1 calc R . . B 1
C57 C 0.41834(14) 0.16091(19) 0.12908(11) 0.0371(7) Uani 1 1 d . . . B 1
H57 H 0.4296 0.1986 0.1020 0.044 Uiso 1 1 calc R . . B 1
C58 C 0.38983(13) 0.08586(19) 0.11186(11) 0.0358(6) Uani 1 1 d . . . B 1
H58 H 0.3829 0.0710 0.0732 0.043 Uiso 1 1 calc R . . B 1
C47 C 0.41402(11) 0.12698(15) 0.22709(10) 0.0224(5) Uani 1 1 d . . . B 1
C56 C 0.43049(12) 0.18096(17) 0.18584(10) 0.0302(6) Uani 1 1 d . . . B 1
H56 H 0.4504 0.2323 0.1971 0.036 Uiso 1 1 calc R . . B 1
C79 C 0.41786(12) -0.14709(17) 0.52847(10) 0.0294(6) Uani 1 1 d . . . B 1
H79A H 0.4201 -0.1983 0.5514 0.035 Uiso 1 1 calc R . . B 1
H79B H 0.4425 -0.1027 0.5506 0.035 Uiso 1 1 calc R . . B 1
C80 C 0.34940(12) -0.12076(16) 0.50896(10) 0.0279(5) Uani 1 1 d . . . B 1
H80A H 0.3209 -0.1696 0.5042 0.033 Uiso 1 1 calc R . . B 1
H80B H 0.3349 -0.0826 0.5365 0.033 Uiso 1 1 calc R . . B 1
C78 C 0.44187(12) -0.16216(16) 0.47299(10) 0.0286(5) Uani 1 1 d . . . B 1
H78A H 0.4889 -0.1597 0.4776 0.034 Uiso 1 1 calc R . . B 1
H78B H 0.4270 -0.2161 0.4562 0.034 Uiso 1 1 calc R . . B 1
C77 C 0.41133(13) -0.09026(18) 0.43848(11) 0.0334(6) Uani 1 1 d . . . B 1
H77A H 0.4374 -0.0395 0.4462 0.040 Uiso 1 1 calc R . . B 1
H77B H 0.4067 -0.1029 0.3978 0.040 Uiso 1 1 calc R . . B 1
O4 O 0.34965(8) -0.07922(11) 0.45541(7) 0.0290(4) Uani 1 1 d . . . B 1
O5 O 0.2677(6) -0.1419(4) 0.3385(4) 0.075(3) Uani 0.715(18) 1 d . . P B 1
O6 O 0.18322(10) -0.02466(17) 0.42155(11) 0.0636(8) Uani 1 1 d . . . B 1
Na2 Na 0.27952(5) -0.01437(6) 0.38733(4) 0.0341(2) Uani 1 1 d . . . B 1
Na1 Na 0.18859(5) -0.02782(6) 0.86869(4) 0.0306(2) Uani 1 1 d . . . A 1
O3 O 0.11042(9) -0.07924(12) 0.91523(7) 0.0324(4) Uani 1 1 d . . . A 1
O1 O 0.20260(11) -0.15458(13) 0.82664(12) 0.0586(7) Uani 1 1 d . . . A 1
C44 C 0.11308(14) -0.1216(2) 0.96834(12) 0.0403(7) Uani 1 1 d . . . A 1
H44A H 0.1369 -0.0882 0.9993 0.048 Uiso 1 1 calc R . . A 1
H44B H 0.1343 -0.1761 0.9673 0.048 Uiso 1 1 calc R . . A 1
C33 C 0.15920(15) -0.22187(18) 0.82281(14) 0.0420(7) Uani 1 1 d . . . A 1
H33A H 0.1167 -0.2045 0.8033 0.050 Uiso 1 1 calc R . . A 1
H33B H 0.1549 -0.2423 0.8608 0.050 Uiso 1 1 calc R . . A 1
C41 C 0.04522(13) -0.0714(2) 0.88899(12) 0.0402(7) Uani 1 1 d . . . A 1
H41A H 0.0403 -0.0879 0.8489 0.048 Uiso 1 1 calc R . . A 1
H41B H 0.0306 -0.0133 0.8911 0.048 Uiso 1 1 calc R . . A 1
C42 C 0.00761(17) -0.1276(3) 0.92054(15) 0.0625(11) Uani 1 1 d . . . A 1
H42A H -0.0352 -0.1042 0.9220 0.075 Uiso 1 1 calc R . . A 1
H42B H 0.0027 -0.1830 0.9028 0.075 Uiso 1 1 calc R . . A 1
O2 O 0.2806(4) -0.0497(5) 0.9354(2) 0.0446(13) Uani 0.783(7) 1 d . . P A 1
C37 C 0.2839(3) -0.1041(6) 0.9812(3) 0.112(3) Uani 0.783(7) 1 d . . P A 1
H37A H 0.2632 -0.1573 0.9685 0.134 Uiso 0.783(7) 1 calc R . P A 1
H37B H 0.2608 -0.0799 1.0099 0.134 Uiso 0.783(7) 1 calc R . P A 1
C38 C 0.3517(2) -0.1196(4) 1.0065(2) 0.0523(13) Uani 0.783(7) 1 d . . P A 1
H38A H 0.3607 -0.1798 1.0096 0.063 Uiso 0.783(7) 1 calc R . P A 1
H38B H 0.3616 -0.0943 1.0444 0.063 Uiso 0.783(7) 1 calc R . P A 1
C40 C 0.3435(2) -0.0170(3) 0.9354(2) 0.0553(14) Uani 0.783(7) 1 d . . P A 1
H40A H 0.3480 0.0373 0.9549 0.066 Uiso 0.783(7) 1 calc R . P A 1
H40B H 0.3515 -0.0092 0.8964 0.066 Uiso 0.783(7) 1 calc R . P A 1
C39 C 0.3898(2) -0.0786(3) 0.9658(2) 0.0535(13) Uani 0.783(7) 1 d . . P A 1
H39A H 0.4281 -0.0504 0.9862 0.064 Uiso 0.783(7) 1 calc R . P A 1
H39B H 0.4032 -0.1196 0.9394 0.064 Uiso 0.783(7) 1 calc R . P A 1
C35 C 0.25728(16) -0.2735(2) 0.80386(15) 0.0437(7) Uani 1 1 d . . . A 1
H35A H 0.2696(16) -0.299(2) 0.8439(15) 0.052 Uiso 1 1 d R . . C 1
H35B H 0.2812(16) -0.297(2) 0.7773(14) 0.052 Uiso 1 1 d R . . D 1
C43 C 0.04492(17) -0.1325(3) 0.97669(16) 0.0755(14) Uani 1 1 d . . . A 1
H43A H 0.0389 -0.1869 0.9941 0.091 Uiso 1 1 calc R . . A 1
H43B H 0.0323 -0.0882 1.0012 0.091 Uiso 1 1 calc R . . A 1
C34 C 0.18646(18) -0.2883(3) 0.7898(2) 0.0696(12) Uani 1 1 d . . . A 1
H34A H 0.1713 -0.2821 0.7489 0.084 Uiso 1 1 calc R . . A 1
H34B H 0.1751 -0.3443 0.8019 0.084 Uiso 1 1 calc R . . A 1
C36 C 0.2605(2) -0.1820(2) 0.8079(2) 0.0776(14) Uani 1 1 d . . . A 1
H36A H 0.2981 -0.1648 0.8351 0.093 Uiso 1 1 calc R . . A 1
H36B H 0.2638 -0.1576 0.7707 0.093 Uiso 1 1 calc R . . A 1
C87 C 0.1092(2) -0.1072(3) 0.4589(2) 0.0920(16) Uani 1 1 d . . . B 1
H87A H 0.1040 -0.1682 0.4588 0.110 Uiso 1 1 calc R . . B 1
H87B H 0.0903 -0.0837 0.4905 0.110 Uiso 1 1 calc R . . B 1
C84 C 0.2987(5) -0.2148(4) 0.3569(3) 0.064(2) Uani 0.715(18) 1 d . . P B 1
H84A H 0.2956 -0.2243 0.3971 0.077 Uiso 0.715(18) 1 calc R . P B 1
H84B H 0.3443 -0.2110 0.3533 0.077 Uiso 0.715(18) 1 calc R . P B 1
C86 C 0.0796(2) -0.0722(4) 0.4060(2) 0.1032(19) Uani 1 1 d . U . B 1
H86A H 0.0365 -0.0512 0.4088 0.124 Uiso 1 1 calc R . . B 1
H86B H 0.0761 -0.1142 0.3757 0.124 Uiso 1 1 calc R . . B 1
C88 C 0.1768(2) -0.0844(4) 0.4638(2) 0.0925(17) Uani 1 1 d . . . B 1
H88A H 0.1920 -0.0609 0.5015 0.111 Uiso 1 1 calc R . . B 1
H88B H 0.2026 -0.1341 0.4587 0.111 Uiso 1 1 calc R . . B 1
C85 C 0.12237(17) -0.0028(3) 0.39470(19) 0.0752(13) Uani 1 1 d . . . B 1
H85A H 0.1218 0.0038 0.3537 0.090 Uiso 1 1 calc R . . B 1
H85B H 0.1086 0.0500 0.4100 0.090 Uiso 1 1 calc R . . B 1
C81 C 0.2132(4) -0.1635(4) 0.2924(4) 0.069(2) Uani 0.715(18) 1 d . . P B 1
H81A H 0.1719 -0.1622 0.3063 0.083 Uiso 0.715(18) 1 calc R . P B 1
H81B H 0.2114 -0.1254 0.2599 0.083 Uiso 0.715(18) 1 calc R . P B 1
C82 C 0.2294(4) -0.2451(7) 0.2782(5) 0.088(3) Uani 0.715(18) 1 d . . P B 1
H82A H 0.1901 -0.2784 0.2682 0.105 Uiso 0.715(18) 1 calc R . P B 1
H82B H 0.2515 -0.2433 0.2449 0.105 Uiso 0.715(18) 1 calc R . P B 1
C83 C 0.2690(5) -0.2829(5) 0.3229(4) 0.086(3) Uani 0.715(18) 1 d . U P B 1
H83A H 0.3015 -0.3177 0.3091 0.104 Uiso 0.715(18) 1 calc R . P B 1
H83B H 0.2438 -0.3181 0.3450 0.104 Uiso 0.715(18) 1 calc R . P B 1
C94 C 0.0664(3) 0.4709(5) 0.6868(3) 0.132(3) Uani 1 1 d D . . E 1
H94A H 0.0663 0.4523 0.6480 0.198 Uiso 1 1 calc GR . . E 1
H94B H 0.0368 0.4367 0.7043 0.198 Uiso 1 1 calc GR . . E 1
H94C H 0.1095 0.4653 0.7082 0.198 Uiso 1 1 calc GR . . E 1
C93 C 0.0469(5) 0.5564(6) 0.6867(4) 0.197(5) Uani 1 1 d D . . E 1
H93A H 0.0032 0.5583 0.6960 0.236 Uiso 1 1 calc R . . E 1
H93B H 0.0751 0.5854 0.7173 0.236 Uiso 1 1 calc R . . E 1
C92 C 0.0472(4) 0.6023(6) 0.6356(4) 0.157(3) Uani 1 1 d D . . E 1
H92A H 0.0283 0.5653 0.6045 0.188 Uiso 1 1 calc R . . E 1
H92B H 0.0925 0.6095 0.6316 0.188 Uiso 1 1 calc R . . E 1
C91 C 0.0137(5) 0.6924(6) 0.6226(5) 0.221(6) Uani 1 1 d D . . E 1
H91A H -0.0331 0.6851 0.6161 0.265 Uiso 1 1 calc R . . E 1
H91B H 0.0250 0.7282 0.6561 0.265 Uiso 1 1 calc R . . E 1
C90 C 0.0345(7) 0.7386(6) 0.5686(5) 0.249(7) Uani 1 1 d D . . E 1
H90A H 0.0213 0.7072 0.5333 0.299 Uiso 1 1 calc R . . E 1
H90B H 0.0809 0.7493 0.5737 0.299 Uiso 1 1 calc R . . E 1
C89 C -0.0061(6) 0.8233(7) 0.5705(3) 0.250(7) Uani 1 1 d . . . E 1
H89A H -0.0467 0.8106 0.5830 0.375 Uiso 1 1 calc GR . . E 1
H89B H -0.0143 0.8480 0.5329 0.375 Uiso 1 1 calc GR . . E 1
H89C H 0.0180 0.8624 0.5969 0.375 Uiso 1 1 calc GR . . E 1
O5A O 0.2426(7) -0.1387(9) 0.3491(6) 0.032(3) Uani 0.285(18) 1 d . . P B 2
C84A C 0.2625(18) -0.2170(11) 0.3695(8) 0.090(6) Uani 0.285(18) 1 d D . P B 2
H84C H 0.2431 -0.2326 0.4028 0.108 Uiso 0.285(18) 1 calc R . P B 2
H84D H 0.3095 -0.2204 0.3791 0.108 Uiso 0.285(18) 1 calc R . P B 2
C83A C 0.2363(18) -0.2721(13) 0.3166(8) 0.090(6) Uani 0.285(18) 1 d D . P B 2
H83C H 0.2705 -0.3061 0.3048 0.108 Uiso 0.285(18) 1 calc R . P B 2
H83D H 0.2016 -0.3090 0.3246 0.108 Uiso 0.285(18) 1 calc R . P B 2
C82A C 0.2119(16) -0.2086(14) 0.2727(8) 0.090(6) Uani 0.285(18) 1 d D . P B 2
H82C H 0.2454 -0.1900 0.2514 0.108 Uiso 0.285(18) 1 calc R . P B 2
H82D H 0.1747 -0.2292 0.2463 0.108 Uiso 0.285(18) 1 calc R . P B 2
C81A C 0.1942(15) -0.1430(15) 0.3101(9) 0.090(6) Uani 0.285(18) 1 d D . P B 2
H81C H 0.1868 -0.0896 0.2899 0.108 Uiso 0.285(18) 1 calc R . P B 2
H81D H 0.1553 -0.1584 0.3256 0.108 Uiso 0.285(18) 1 calc R . P B 2
C37A C 0.2809(11) -0.1501(13) 0.9529(12) 0.082(5) Uani 0.217(7) 1 d D . P A 2
H37C H 0.2711 -0.1913 0.9223 0.099 Uiso 0.217(7) 1 calc R . P A 2
H37D H 0.2520 -0.1591 0.9808 0.099 Uiso 0.217(7) 1 calc R . P A 2
C38A C 0.3464(10) -0.1553(11) 0.9789(12) 0.082(5) Uani 0.217(7) 1 d D . P A 2
H38C H 0.3731 -0.1744 0.9513 0.099 Uiso 0.217(7) 1 calc R . P A 2
H38D H 0.3512 -0.1948 1.0107 0.099 Uiso 0.217(7) 1 calc R . P A 2
C39A C 0.3657(13) -0.0711(12) 0.9991(12) 0.082(5) Uani 0.217(7) 1 d D . P A 2
H39C H 0.4055 -0.0537 0.9859 0.099 Uiso 0.217(7) 1 calc R . P A 2
H39D H 0.3719 -0.0682 1.0407 0.099 Uiso 0.217(7) 1 calc R . P A 2
C40A C 0.3102(11) -0.0186(12) 0.9732(11) 0.082(5) Uani 0.217(7) 1 d D . P A 2
H40C H 0.2839 -0.0024 1.0018 0.099 Uiso 0.217(7) 1 calc R . P A 2
H40D H 0.3252 0.0322 0.9563 0.099 Uiso 0.217(7) 1 calc R . P A 2
O2A O 0.275(2) -0.0690(15) 0.9316(13) 0.074(10) Uani 0.217(7) 1 d D . P A 2


_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 C4 2.025(2) . ?
Fe1 C5 2.035(2) . ?
Fe1 C20 2.025(2) . ?
Fe1 C19 2.039(2) . ?
Fe1 N2 1.8793(19) . ?
Fe1 N1 1.8776(19) . ?
Fe1 Na1 3.2573(10) . ?
Fe2 N3 1.8838(18) . ?
Fe2 N4 1.8791(19) . ?
Fe2 C63 2.046(2) . ?
Fe2 C64 2.041(2) . ?
Fe2 C49 2.031(2) . ?
Fe2 C48 2.039(2) . ?
Fe2 Na2 3.2695(11) . ?
C4 H4 1.0000 . ?
C4 C5 1.449(3) . ?
C4 C3 1.474(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.471(3) . ?
C7 C6 1.412(3) . ?
C7 C8 1.391(3) . ?
C7 C1 1.514(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(4) . ?
C11 C6 1.404(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C9 C8 1.401(4) . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C12 C3 1.407(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.390(4) . ?
C15 C2 1.395(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9500 . ?
C3 C2 1.404(3) . ?
C2 C1 1.526(3) . ?
C27 H27 0.9500 . ?
C27 C18 1.405(3) . ?
C27 C28 1.385(4) . ?
C17 C18 1.410(3) . ?
C17 C30 1.393(3) . ?
C17 C16 1.523(3) . ?
C18 C19 1.475(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.386(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(4) . ?
C29 H29 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.368(3) . ?
C32 N2 1.375(3) . ?
C32 Na1 2.771(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.394(3) . ?
C23 C24 1.390(4) . ?
C31 H31 0.9500 . ?
C31 N1 1.384(3) . ?
C31 Na1 2.705(2) . ?
C20 H20 1.0000 . ?
C20 C19 1.448(3) . ?
C20 C21 1.465(3) . ?
C19 H19 1.0000 . ?
C26 H26 0.9500 . ?
C26 C21 1.404(3) . ?
C26 C25 1.389(3) . ?
C22 C21 1.416(3) . ?
C22 C16 1.511(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(4) . ?
C24 H24 0.9500 . ?
C16 H16 1.0000 . ?
C16 N2 1.466(3) . ?
C1 H1 1.0000 . ?
C1 N1 1.473(3) . ?
N2 Na1 2.982(2) . ?
N1 Na1 2.738(2) . ?
N3 C75 1.380(3) . ?
N3 C45 1.470(3) . ?
N3 Na2 2.826(2) . ?
N4 C76 1.377(3) . ?
N4 C60 1.465(3) . ?
N4 Na2 2.900(2) . ?
C66 C67 1.395(3) . ?
C66 C65 1.416(3) . ?
C66 C60 1.515(3) . ?
C70 H70 0.9500 . ?
C70 C65 1.405(3) . ?
C70 C69 1.393(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(4) . ?
C62 C63 1.480(3) . ?
C62 C71 1.400(3) . ?
C62 C61 1.417(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.388(4) . ?
C65 C64 1.468(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.368(3) . ?
C75 Na2 2.758(2) . ?
C76 H76 0.9500 . ?
C76 Na2 2.727(3) . ?
C73 H73 0.9500 . ?
C73 C72 1.386(4) . ?
C73 C74 1.390(4) . ?
C63 H63 1.0000 . ?
C63 C64 1.443(3) . ?
C60 H60 1.0000 . ?
C60 C61 1.518(3) . ?
C69 H69 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.389(4) . ?
C64 H64 1.0000 . ?
C61 C74 1.392(3) . ?
C72 H72 0.9500 . ?
C74 H74 0.9500 . ?
C55 H55 0.9500 . ?
C55 C50 1.407(3) . ?
C55 C54 1.388(3) . ?
C45 H45 1.0000 . ?
C45 C46 1.526(3) . ?
C45 C51 1.515(3) . ?
C49 H49 1.0000 . ?
C49 C48 1.449(3) . ?
C49 C50 1.471(3) . ?
C48 H48 1.0000 . ?
C48 C47 1.473(3) . ?
C46 C59 1.394(3) . ?
C46 C47 1.413(3) . ?
C50 C51 1.414(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.385(4) . ?
C52 H52 0.9500 . ?
C52 C51 1.393(3) . ?
C52 C53 1.395(4) . ?
C59 H59 0.9500 . ?
C59 C58 1.393(4) . ?
C53 H53 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.387(4) . ?
C57 C56 1.387(4) . ?
C58 H58 0.9500 . ?
C47 C56 1.406(3) . ?
C56 H56 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.518(4) . ?
C79 C78 1.523(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 O4 1.453(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C77 1.511(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 O4 1.445(3) . ?
O4 Na2 2.2855(19) . ?
O5 Na2 2.362(8) . ?
O5 C84 1.386(10) . ?
O5 C81 1.512(10) . ?
O6 Na2 2.332(3) . ?
O6 C88 1.423(4) . ?
O6 C85 1.396(4) . ?
Na2 O5A 2.292(14) . ?
Na1 O3 2.302(2) . ?
Na1 O1 2.321(2) . ?
Na1 O2 2.352(7) . ?
O3 C44 1.442(3) . ?
O3 C41 1.435(3) . ?
O1 C33 1.418(4) . ?
O1 C36 1.447(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.506(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.504(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.494(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.456(5) . ?
O2 C37 1.402(8) . ?
O2 C40 1.436(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.494(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.520(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.505(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C35 H35A 1.04(3) . ?
C35 H35B 0.96(4) . ?
C35 C34 1.509(5) . ?
C35 C36 1.478(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C86 1.441(7) . ?
C87 C88 1.471(6) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C83 1.452(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C85 1.494(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.418(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.396(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 C93 1.441(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C92 1.437(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C91 1.625(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C90 1.620(11) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C89 1.621(12) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
O5A C84A 1.40(3) . ?
O5A C81A 1.28(3) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C84A C83A 1.578(16) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C83A C82A 1.503(17) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C82A C81A 1.477(17) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.436(17) . ?
C37A O2A 1.402(19) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.478(18) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.504(17) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A O2A 1.405(19) . ?

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
C4 Fe1 C5 41.81(9) . . ?
C4 Fe1 C19 119.45(9) . . ?
C4 Fe1 Na1 143.09(7) . . ?
C5 Fe1 C19 94.65(9) . . ?
C5 Fe1 Na1 115.81(7) . . ?
C20 Fe1 C4 90.24(9) . . ?
C20 Fe1 C5 91.40(9) . . ?
C20 Fe1 C19 41.74(9) . . ?
C20 Fe1 Na1 123.66(7) . . ?
C19 Fe1 Na1 85.46(7) . . ?
N2 Fe1 C4 134.65(9) . . ?
N2 Fe1 C5 174.82(9) . . ?
N2 Fe1 C20 92.43(9) . . ?
N2 Fe1 C19 90.53(9) . . ?
N2 Fe1 Na1 64.61(6) . . ?
N1 Fe1 C4 90.84(9) . . ?
N1 Fe1 C5 93.43(9) . . ?
N1 Fe1 C20 173.86(9) . . ?
N1 Fe1 C19 141.29(9) . . ?
N1 Fe1 N2 82.53(8) . . ?
N1 Fe1 Na1 57.15(6) . . ?
N3 Fe2 C63 141.67(9) . . ?
N3 Fe2 C64 173.60(9) . . ?
N3 Fe2 C49 93.00(8) . . ?
N3 Fe2 C48 90.33(8) . . ?
N3 Fe2 Na2 59.51(6) . . ?
N4 Fe2 N3 82.08(8) . . ?
N4 Fe2 C63 90.60(9) . . ?
N4 Fe2 C64 92.60(9) . . ?
N4 Fe2 C49 175.04(9) . . ?
N4 Fe2 C48 137.14(9) . . ?
N4 Fe2 Na2 61.77(6) . . ?
C63 Fe2 Na2 83.85(7) . . ?
C64 Fe2 C63 41.35(9) . . ?
C64 Fe2 Na2 120.92(7) . . ?
C49 Fe2 C63 93.71(9) . . ?
C49 Fe2 C64 92.27(9) . . ?
C49 Fe2 C48 41.71(9) . . ?
C49 Fe2 Na2 116.23(7) . . ?
C48 Fe2 C63 118.73(9) . . ?
C48 Fe2 C64 91.19(9) . . ?
C48 Fe2 Na2 144.61(7) . . ?
Fe1 C4 H4 112.7 . . ?
C5 C4 Fe1 69.47(12) . . ?
C5 C4 H4 112.7 . . ?
C5 C4 C3 123.1(2) . . ?
C3 C4 Fe1 119.36(16) . . ?
C3 C4 H4 112.7 . . ?
Fe1 C5 H5 113.5 . . ?
C4 C5 Fe1 68.72(12) . . ?
C4 C5 H5 113.5 . . ?
C4 C5 C6 124.7(2) . . ?
C6 C5 Fe1 115.37(15) . . ?
C6 C5 H5 113.5 . . ?
C6 C7 C1 119.3(2) . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 C1 120.7(2) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C6 121.8(2) . . ?
C6 C11 H11 119.1 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.4(2) . . ?
C8 C9 H9 120.3 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C7 C6 C5 122.9(2) . . ?
C11 C6 C5 119.3(2) . . ?
C11 C6 C7 117.8(2) . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C3 121.4(3) . . ?
C3 C12 H12 119.3 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C2 120.8(3) . . ?
C2 C15 H15 119.6 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C12 C3 C4 119.1(2) . . ?
C2 C3 C4 122.8(2) . . ?
C2 C3 C12 118.0(2) . . ?
C15 C2 C3 120.0(2) . . ?
C15 C2 C1 121.7(2) . . ?
C3 C2 C1 118.3(2) . . ?
C18 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C28 C27 C18 121.5(2) . . ?
C18 C17 C16 118.7(2) . . ?
C30 C17 C18 120.1(2) . . ?
C30 C17 C16 121.2(2) . . ?
C27 C18 C17 117.6(2) . . ?
C27 C18 C19 119.6(2) . . ?
C17 C18 C19 122.8(2) . . ?
C17 C30 H30 119.5 . . ?
C29 C30 C17 120.9(2) . . ?
C29 C30 H30 119.5 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C31 C32 H32 123.1 . . ?
C31 C32 N2 113.7(2) . . ?
C31 C32 Na1 72.86(13) . . ?
N2 C32 H32 123.1 . . ?
N2 C32 Na1 84.90(13) . . ?
Na1 C32 H32 110.5 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.2(2) . . ?
C32 C31 H31 123.2 . . ?
C32 C31 N1 113.5(2) . . ?
C32 C31 Na1 78.23(14) . . ?
N1 C31 H31 123.2 . . ?
N1 C31 Na1 76.62(12) . . ?
Na1 C31 H31 113.4 . . ?
Fe1 C20 H20 113.1 . . ?
C19 C20 Fe1 69.65(12) . . ?
C19 C20 H20 113.1 . . ?
C19 C20 C21 126.1(2) . . ?
C21 C20 Fe1 114.25(15) . . ?
C21 C20 H20 113.1 . . ?
Fe1 C19 H19 113.0 . . ?
C18 C19 Fe1 118.55(16) . . ?
C18 C19 H19 113.0 . . ?
C20 C19 Fe1 68.61(12) . . ?
C20 C19 C18 123.7(2) . . ?
C20 C19 H19 113.0 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C21 121.5(2) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 C16 121.6(2) . . ?
C21 C22 C16 118.7(2) . . ?
C26 C21 C20 118.7(2) . . ?
C26 C21 C22 118.0(2) . . ?
C22 C21 C20 123.2(2) . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C24 119.9(2) . . ?
C24 C25 H25 120.1 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.3 . . ?
C17 C16 H16 109.4 . . ?
C22 C16 C17 108.72(18) . . ?
C22 C16 H16 109.4 . . ?
N2 C16 C17 110.09(18) . . ?
N2 C16 C22 109.91(18) . . ?
N2 C16 H16 109.4 . . ?
C7 C1 C2 107.71(19) . . ?
C7 C1 H1 109.2 . . ?
C2 C1 H1 109.2 . . ?
N1 C1 C7 110.71(18) . . ?
N1 C1 C2 110.70(19) . . ?
N1 C1 H1 109.2 . . ?
Fe1 N2 Na1 80.68(7) . . ?
C32 N2 Fe1 115.01(15) . . ?
C32 N2 C16 119.62(18) . . ?
C32 N2 Na1 67.76(12) . . ?
C16 N2 Fe1 124.70(14) . . ?
C16 N2 Na1 112.17(13) . . ?
Fe1 N1 Na1 87.69(7) . . ?
C31 N1 Fe1 114.58(15) . . ?
C31 N1 C1 117.43(18) . . ?
C31 N1 Na1 73.93(12) . . ?
C1 N1 Fe1 123.50(15) . . ?
C1 N1 Na1 126.43(14) . . ?
Fe2 N3 Na2 85.44(7) . . ?
C75 N3 Fe2 114.80(15) . . ?
C75 N3 C45 117.63(18) . . ?
C75 N3 Na2 72.95(12) . . ?
C45 N3 Fe2 123.92(14) . . ?
C45 N3 Na2 127.68(14) . . ?
Fe2 N4 Na2 83.41(7) . . ?
C76 N4 Fe2 115.45(16) . . ?
C76 N4 C60 119.27(19) . . ?
C76 N4 Na2 68.94(12) . . ?
C60 N4 Fe2 124.63(14) . . ?
C60 N4 Na2 108.35(14) . . ?
C67 C66 C65 120.1(2) . . ?
C67 C66 C60 120.7(2) . . ?
C65 C66 C60 119.2(2) . . ?
C65 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C69 C70 C65 121.8(2) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 C66 121.4(2) . . ?
C68 C67 H67 119.3 . . ?
C71 C62 C63 119.7(2) . . ?
C71 C62 C61 117.8(2) . . ?
C61 C62 C63 122.5(2) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 C67 119.2(2) . . ?
C69 C68 H68 120.4 . . ?
C66 C65 C64 123.1(2) . . ?
C70 C65 C66 117.5(2) . . ?
C70 C65 C64 119.4(2) . . ?
N3 C75 H75 123.2 . . ?
N3 C75 Na2 78.46(12) . . ?
C76 C75 N3 113.6(2) . . ?
C76 C75 H75 123.2 . . ?
C76 C75 Na2 74.31(14) . . ?
Na2 C75 H75 115.4 . . ?
N4 C76 H76 123.3 . . ?
N4 C76 Na2 82.94(13) . . ?
C75 C76 N4 113.4(2) . . ?
C75 C76 H76 123.3 . . ?
C75 C76 Na2 76.82(14) . . ?
Na2 C76 H76 108.6 . . ?
C72 C73 H73 120.4 . . ?
C72 C73 C74 119.2(2) . . ?
C74 C73 H73 120.4 . . ?
Fe2 C63 H63 112.8 . . ?
C62 C63 Fe2 118.32(15) . . ?
C62 C63 H63 112.8 . . ?
C64 C63 Fe2 69.13(12) . . ?
C64 C63 C62 124.2(2) . . ?
C64 C63 H63 112.8 . . ?
N4 C60 C66 109.29(19) . . ?
N4 C60 H60 109.2 . . ?
N4 C60 C61 110.11(18) . . ?
C66 C60 H60 109.2 . . ?
C66 C60 C61 109.79(19) . . ?
C61 C60 H60 109.2 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 C70 120.0(2) . . ?
C68 C69 H69 120.0 . . ?
C62 C71 H71 119.2 . . ?
C72 C71 C62 121.7(2) . . ?
C72 C71 H71 119.2 . . ?
Fe2 C64 H64 113.3 . . ?
C65 C64 Fe2 114.13(15) . . ?
C65 C64 H64 113.3 . . ?
C63 C64 Fe2 69.52(12) . . ?
C63 C64 C65 125.5(2) . . ?
C63 C64 H64 113.3 . . ?
C62 C61 C60 118.5(2) . . ?
C74 C61 C62 119.8(2) . . ?
C74 C61 C60 121.7(2) . . ?
C73 C72 C71 120.2(2) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C73 C74 C61 121.4(2) . . ?
C73 C74 H74 119.3 . . ?
C61 C74 H74 119.3 . . ?
C50 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C54 C55 C50 121.8(2) . . ?
N3 C45 H45 109.2 . . ?
N3 C45 C46 110.33(19) . . ?
N3 C45 C51 110.20(18) . . ?
C46 C45 H45 109.2 . . ?
C51 C45 H45 109.2 . . ?
C51 C45 C46 108.76(19) . . ?
Fe2 C49 H49 113.3 . . ?
C48 C49 Fe2 69.42(12) . . ?
C48 C49 H49 113.3 . . ?
C48 C49 C50 125.16(19) . . ?
C50 C49 Fe2 115.03(15) . . ?
C50 C49 H49 113.3 . . ?
Fe2 C48 H48 112.7 . . ?
C49 C48 Fe2 68.87(12) . . ?
C49 C48 H48 112.7 . . ?
C49 C48 C47 123.8(2) . . ?
C47 C48 Fe2 119.30(15) . . ?
C47 C48 H48 112.7 . . ?
C59 C46 C45 121.7(2) . . ?
C59 C46 C47 119.9(2) . . ?
C47 C46 C45 118.3(2) . . ?
C55 C50 C49 119.6(2) . . ?
C55 C50 C51 117.6(2) . . ?
C51 C50 C49 122.8(2) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 C55 120.1(2) . . ?
C53 C54 H54 120.0 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.2(2) . . ?
C53 C52 H52 119.4 . . ?
C50 C51 C45 119.2(2) . . ?
C52 C51 C45 120.7(2) . . ?
C52 C51 C50 120.1(2) . . ?
C46 C59 H59 119.5 . . ?
C58 C59 C46 121.0(2) . . ?
C58 C59 H59 119.5 . . ?
C54 C53 C52 119.3(2) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.1(2) . . ?
C56 C57 H57 120.0 . . ?
C59 C58 H58 120.3 . . ?
C57 C58 C59 119.4(2) . . ?
C57 C58 H58 120.3 . . ?
C46 C47 C48 122.5(2) . . ?
C56 C47 C48 119.6(2) . . ?
C56 C47 C46 117.9(2) . . ?
C57 C56 C47 121.5(2) . . ?
C57 C56 H56 119.2 . . ?
C47 C56 H56 119.2 . . ?
H79A C79 H79B 109.2 . . ?
C80 C79 H79A 111.3 . . ?
C80 C79 H79B 111.3 . . ?
C80 C79 C78 102.3(2) . . ?
C78 C79 H79A 111.3 . . ?
C78 C79 H79B 111.3 . . ?
C79 C80 H80A 110.7 . . ?
C79 C80 H80B 110.7 . . ?
H80A C80 H80B 108.8 . . ?
O4 C80 C79 105.3(2) . . ?
O4 C80 H80A 110.7 . . ?
O4 C80 H80B 110.7 . . ?
C79 C78 H78A 111.6 . . ?
C79 C78 H78B 111.6 . . ?
H78A C78 H78B 109.4 . . ?
C77 C78 C79 100.6(2) . . ?
C77 C78 H78A 111.6 . . ?
C77 C78 H78B 111.6 . . ?
C78 C77 H77A 110.6 . . ?
C78 C77 H77B 110.6 . . ?
H77A C77 H77B 108.7 . . ?
O4 C77 C78 105.6(2) . . ?
O4 C77 H77A 110.6 . . ?
O4 C77 H77B 110.6 . . ?
C80 O4 Na2 138.79(15) . . ?
C77 O4 C80 108.96(18) . . ?
C77 O4 Na2 111.86(14) . . ?
C84 O5 Na2 124.9(4) . . ?
C84 O5 C81 108.0(5) . . ?
C81 O5 Na2 125.0(6) . . ?
C88 O6 Na2 119.4(2) . . ?
C85 O6 Na2 128.3(2) . . ?
C85 O6 C88 108.3(3) . . ?
N3 Na2 Fe2 35.05(4) . . ?
N3 Na2 N4 51.10(6) . . ?
N4 Na2 Fe2 34.82(4) . . ?
C75 Na2 Fe2 53.76(5) . . ?
C75 Na2 N3 28.59(6) . . ?
C75 Na2 N4 47.76(6) . . ?
C76 Na2 Fe2 54.03(5) . . ?
C76 Na2 N3 48.87(7) . . ?
C76 Na2 N4 28.12(6) . . ?
C76 Na2 C75 28.87(7) . . ?
O4 Na2 Fe2 102.17(6) . . ?
O4 Na2 N3 116.76(7) . . ?
O4 Na2 N4 128.07(7) . . ?
O4 Na2 C75 144.73(8) . . ?
O4 Na2 C76 155.32(8) . . ?
O4 Na2 O5 87.92(19) . . ?
O4 Na2 O6 102.94(8) . . ?
O5 Na2 Fe2 117.1(3) . . ?
O5 Na2 N3 84.9(3) . . ?
O5 Na2 N4 130.8(2) . . ?
O5 Na2 C75 83.2(2) . . ?
O5 Na2 C76 108.01(18) . . ?
O6 Na2 Fe2 139.73(8) . . ?
O6 Na2 N3 140.24(8) . . ?
O6 Na2 N4 105.67(9) . . ?
O6 Na2 C75 111.77(8) . . ?
O6 Na2 C76 94.57(8) . . ?
O6 Na2 O5 94.8(3) . . ?
C32 Na1 Fe1 53.73(5) . . ?
C32 Na1 N2 27.34(6) . . ?
C31 Na1 Fe1 54.13(5) . . ?
C31 Na1 C32 28.91(7) . . ?
C31 Na1 N2 47.34(6) . . ?
C31 Na1 N1 29.45(6) . . ?
N2 Na1 Fe1 34.71(4) . . ?
N1 Na1 Fe1 35.17(4) . . ?
N1 Na1 C32 49.38(6) . . ?
N1 Na1 N2 51.12(6) . . ?
O3 Na1 Fe1 103.83(6) . . ?
O3 Na1 C32 156.60(8) . . ?
O3 Na1 C31 146.24(8) . . ?
O3 Na1 N2 129.95(7) . . ?
O3 Na1 N1 117.56(7) . . ?
O3 Na1 O1 92.75(8) . . ?
O3 Na1 O2 101.61(19) . . ?
O1 Na1 Fe1 124.49(8) . . ?
O1 Na1 C32 105.52(8) . . ?
O1 Na1 C31 83.49(9) . . ?
O1 Na1 N2 130.50(8) . . ?
O1 Na1 N1 90.29(9) . . ?
O1 Na1 O2 90.8(2) . . ?
O2 Na1 Fe1 134.56(19) . . ?
O2 Na1 C32 92.78(19) . . ?
O2 Na1 C31 111.96(19) . . ?
O2 Na1 N2 101.49(19) . . ?
O2 Na1 N1 140.70(19) . . ?
C44 O3 Na1 132.26(16) . . ?
C41 O3 Na1 118.44(15) . . ?
C41 O3 C44 109.3(2) . . ?
C33 O1 Na1 125.07(17) . . ?
C33 O1 C36 108.9(2) . . ?
C36 O1 Na1 125.5(2) . . ?
O3 C44 H44A 110.6 . . ?
O3 C44 H44B 110.6 . . ?
O3 C44 C43 105.7(2) . . ?
H44A C44 H44B 108.7 . . ?
C43 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
O1 C33 H33A 110.5 . . ?
O1 C33 H33B 110.5 . . ?
O1 C33 C34 106.1(3) . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
O3 C41 H41A 110.5 . . ?
O3 C41 H41B 110.5 . . ?
O3 C41 C42 106.3(2) . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C43 C42 C41 104.4(3) . . ?
C43 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C37 O2 Na1 124.2(5) . . ?
C37 O2 C40 107.4(5) . . ?
C40 O2 Na1 128.3(4) . . ?
O2 C37 H37A 109.6 . . ?
O2 C37 H37B 109.6 . . ?
O2 C37 C38 110.4(5) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
C37 C38 C39 104.1(4) . . ?
H38A C38 H38B 109.0 . . ?
C39 C38 H38A 110.9 . . ?
C39 C38 H38B 110.9 . . ?
O2 C40 H40A 110.3 . . ?
O2 C40 H40B 110.3 . . ?
O2 C40 C39 107.2(4) . . ?
H40A C40 H40B 108.5 . . ?
C39 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
C38 C39 H39A 111.2 . . ?
C38 C39 H39B 111.2 . . ?
C40 C39 C38 102.9(4) . . ?
C40 C39 H39A 111.2 . . ?
C40 C39 H39B 111.2 . . ?
H39A C39 H39B 109.1 . . ?
H35A C35 H35B 112(3) . . ?
C34 C35 H35A 103.7(19) . . ?
C34 C35 H35B 114(2) . . ?
C36 C35 H35A 109.6(19) . . ?
C36 C35 H35B 114(2) . . ?
C36 C35 C34 101.9(3) . . ?
C44 C43 H43A 110.7 . . ?
C44 C43 H43B 110.7 . . ?
C42 C43 C44 105.3(3) . . ?
C42 C43 H43A 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C33 C34 C35 102.9(3) . . ?
C33 C34 H34A 111.2 . . ?
C33 C34 H34B 111.2 . . ?
C35 C34 H34A 111.2 . . ?
C35 C34 H34B 111.2 . . ?
H34A C34 H34B 109.1 . . ?
O1 C36 C35 107.1(3) . . ?
O1 C36 H36A 110.3 . . ?
O1 C36 H36B 110.3 . . ?
C35 C36 H36A 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
H87A C87 H87B 108.9 . . ?
C86 C87 H87A 110.8 . . ?
C86 C87 H87B 110.8 . . ?
C86 C87 C88 104.8(4) . . ?
C88 C87 H87A 110.8 . . ?
C88 C87 H87B 110.8 . . ?
O5 C84 H84A 110.0 . . ?
O5 C84 H84B 110.0 . . ?
O5 C84 C83 108.6(6) . . ?
H84A C84 H84B 108.3 . . ?
C83 C84 H84A 110.0 . . ?
C83 C84 H84B 110.0 . . ?
C87 C86 H86A 110.7 . . ?
C87 C86 H86B 110.7 . . ?
C87 C86 C85 105.2(4) . . ?
H86A C86 H86B 108.8 . . ?
C85 C86 H86A 110.7 . . ?
C85 C86 H86B 110.7 . . ?
O6 C88 C87 108.4(3) . . ?
O6 C88 H88A 110.0 . . ?
O6 C88 H88B 110.0 . . ?
C87 C88 H88A 110.0 . . ?
C87 C88 H88B 110.0 . . ?
H88A C88 H88B 108.4 . . ?
O6 C85 C86 105.8(3) . . ?
O6 C85 H85A 110.6 . . ?
O6 C85 H85B 110.6 . . ?
C86 C85 H85A 110.6 . . ?
C86 C85 H85B 110.6 . . ?
H85A C85 H85B 108.7 . . ?
O5 C81 H81A 111.4 . . ?
O5 C81 H81B 111.4 . . ?
H81A C81 H81B 109.3 . . ?
C82 C81 O5 101.7(7) . . ?
C82 C81 H81A 111.4 . . ?
C82 C81 H81B 111.4 . . ?
C81 C82 H82A 109.4 . . ?
C81 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
C83 C82 C81 111.0(7) . . ?
C83 C82 H82A 109.4 . . ?
C83 C82 H82B 109.4 . . ?
C84 C83 H83A 110.7 . . ?
C84 C83 H83B 110.7 . . ?
C82 C83 C84 105.0(6) . . ?
C82 C83 H83A 110.7 . . ?
C82 C83 H83B 110.7 . . ?
H83A C83 H83B 108.8 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
C94 C93 H93A 108.1 . . ?
C94 C93 H93B 108.1 . . ?
H93A C93 H93B 107.3 . . ?
C92 C93 C94 117.0(7) . . ?
C92 C93 H93A 108.1 . . ?
C92 C93 H93B 108.1 . . ?
C93 C92 H92A 106.3 . . ?
C93 C92 H92B 106.3 . . ?
C93 C92 C91 124.3(9) . . ?
H92A C92 H92B 106.4 . . ?
C91 C92 H92A 106.3 . . ?
C91 C92 H92B 106.3 . . ?
C92 C91 H91A 108.9 . . ?
C92 C91 H91B 108.9 . . ?
H91A C91 H91B 107.7 . . ?
C90 C91 C92 113.5(7) . . ?
C90 C91 H91A 108.9 . . ?
C90 C91 H91B 108.9 . . ?
C91 C90 H90A 112.0 . . ?
C91 C90 H90B 112.0 . . ?
C91 C90 C89 98.6(9) . . ?
H90A C90 H90B 109.7 . . ?
C89 C90 H90A 112.0 . . ?
C89 C90 H90B 112.0 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C81A O5A C84A 111.9(15) . . ?
O5A C84A H84C 111.7 . . ?
O5A C84A H84D 111.7 . . ?
O5A C84A C83A 100.2(15) . . ?
H84C C84A H84D 109.5 . . ?
C83A C84A H84C 111.7 . . ?
C83A C84A H84D 111.7 . . ?
C84A C83A H83C 111.2 . . ?
C84A C83A H83D 111.2 . . ?
H83C C83A H83D 109.1 . . ?
C82A C83A C84A 102.9(15) . . ?
C82A C83A H83C 111.2 . . ?
C82A C83A H83D 111.2 . . ?
C83A C82A H82C 112.0 . . ?
C83A C82A H82D 112.0 . . ?
H82C C82A H82D 109.7 . . ?
C81A C82A C83A 98.7(16) . . ?
C81A C82A H82C 112.0 . . ?
C81A C82A H82D 112.0 . . ?
O5A C81A C82A 103(2) . . ?
O5A C81A H81C 111.1 . . ?
O5A C81A H81D 111.1 . . ?
C82A C81A H81C 111.1 . . ?
C82A C81A H81D 111.1 . . ?
H81C C81A H81D 109.0 . . ?
H37C C37A H37D 109.0 . . ?
C38A C37A H37C 111.1 . . ?
C38A C37A H37D 111.1 . . ?
O2A C37A H37C 111.1 . . ?
O2A C37A H37D 111.1 . . ?
O2A C37A C38A 103(2) . . ?
C37A C38A H38C 110.4 . . ?
C37A C38A H38D 110.4 . . ?
C37A C38A C39A 106.8(18) . . ?
H38C C38A H38D 108.6 . . ?
C39A C38A H38C 110.4 . . ?
C39A C38A H38D 110.4 . . ?
C38A C39A H39C 111.2 . . ?
C38A C39A H39D 111.2 . . ?
C38A C39A C40A 102.8(16) . . ?
H39C C39A H39D 109.1 . . ?
C40A C39A H39C 111.2 . . ?
C40A C39A H39D 111.2 . . ?
C39A C40A H40C 110.7 . . ?
C39A C40A H40D 110.7 . . ?
H40C C40A H40D 108.8 . . ?
O2A C40A C39A 105(2) . . ?
O2A C40A H40C 110.7 . . ?
O2A C40A H40D 110.7 . . ?
C37A O2A C40A 106(2) . . ?

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
Fe1 C4 C5 C6 -106.8(2) . . . . ?
Fe1 C4 C3 C12 -141.20(19) . . . . ?
Fe1 C4 C3 C2 41.5(3) . . . . ?
Fe1 C5 C6 C7 -42.1(3) . . . . ?
Fe1 C5 C6 C11 135.62(18) . . . . ?
Fe1 C20 C19 C18 110.8(2) . . . . ?
Fe1 C20 C21 C26 130.57(18) . . . . ?
Fe1 C20 C21 C22 -47.5(3) . . . . ?
Fe2 N3 C75 C76 -9.5(3) . . . . ?
Fe2 N3 C75 Na2 -76.51(11) . . . . ?
Fe2 N3 C45 C46 -64.3(2) . . . . ?
Fe2 N3 C45 C51 55.8(2) . . . . ?
Fe2 N4 C76 C75 -0.9(3) . . . . ?
Fe2 N4 C76 Na2 71.37(13) . . . . ?
Fe2 N4 C60 C66 57.3(2) . . . . ?
Fe2 N4 C60 C61 -63.3(2) . . . . ?
Fe2 C63 C64 C65 105.6(2) . . . . ?
Fe2 C49 C48 C47 -111.9(2) . . . . ?
Fe2 C49 C50 C55 -133.67(19) . . . . ?
Fe2 C49 C50 C51 43.8(3) . . . . ?
Fe2 C48 C47 C46 -42.0(3) . . . . ?
Fe2 C48 C47 C56 139.7(2) . . . . ?
C4 Fe1 N2 C32 -80.8(2) . . . . ?
C4 Fe1 N2 C16 108.58(19) . . . . ?
C4 Fe1 N2 Na1 -140.83(11) . . . . ?
C4 Fe1 N1 C31 128.37(17) . . . . ?
C4 Fe1 N1 C1 -27.17(18) . . . . ?
C4 Fe1 N1 Na1 -160.48(8) . . . . ?
C4 C5 C6 C7 38.7(3) . . . . ?
C4 C5 C6 C11 -143.6(2) . . . . ?
C4 C3 C2 C15 173.2(2) . . . . ?
C4 C3 C2 C1 -5.1(3) . . . . ?
C5 Fe1 N1 C31 170.13(16) . . . . ?
C5 Fe1 N1 C1 14.59(19) . . . . ?
C5 Fe1 N1 Na1 -118.72(8) . . . . ?
C5 C4 C3 C12 135.3(2) . . . . ?
C5 C4 C3 C2 -41.9(3) . . . . ?
C7 C1 N1 Fe1 -55.6(2) . . . . ?
C7 C1 N1 C31 149.5(2) . . . . ?
C7 C1 N1 Na1 59.8(2) . . . . ?
C10 C11 C6 C5 -178.4(2) . . . . ?
C10 C11 C6 C7 -0.6(3) . . . . ?
C10 C9 C8 C7 -0.3(4) . . . . ?
C6 C7 C8 C9 -1.5(4) . . . . ?
C6 C7 C1 C2 -68.7(3) . . . . ?
C6 C7 C1 N1 52.4(3) . . . . ?
C6 C11 C10 C9 -1.3(4) . . . . ?
C8 C7 C6 C5 179.7(2) . . . . ?
C8 C7 C6 C11 1.9(3) . . . . ?
C8 C7 C1 C2 109.7(2) . . . . ?
C8 C7 C1 N1 -129.1(2) . . . . ?
C8 C9 C10 C11 1.7(4) . . . . ?
C12 C13 C14 C15 -1.9(4) . . . . ?
C12 C3 C2 C15 -4.1(3) . . . . ?
C12 C3 C2 C1 177.6(2) . . . . ?
C15 C2 C1 C7 -103.7(3) . . . . ?
C15 C2 C1 N1 135.1(2) . . . . ?
C13 C12 C3 C4 -175.3(2) . . . . ?
C13 C12 C3 C2 2.1(4) . . . . ?
C14 C15 C2 C3 3.1(4) . . . . ?
C14 C15 C2 C1 -178.6(2) . . . . ?
C3 C4 C5 Fe1 112.4(2) . . . . ?
C3 C4 C5 C6 5.5(3) . . . . ?
C3 C12 C13 C14 0.9(4) . . . . ?
C3 C2 C1 C7 74.5(3) . . . . ?
C3 C2 C1 N1 -46.6(3) . . . . ?
C2 C15 C14 C13 -0.1(4) . . . . ?
C2 C1 N1 Fe1 63.8(2) . . . . ?
C2 C1 N1 C31 -91.1(2) . . . . ?
C2 C1 N1 Na1 179.13(14) . . . . ?
C27 C18 C19 Fe1 -140.35(19) . . . . ?
C27 C18 C19 C20 137.5(2) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C17 C18 C19 Fe1 42.2(3) . . . . ?
C17 C18 C19 C20 -40.0(3) . . . . ?
C17 C30 C29 C28 -0.5(4) . . . . ?
C17 C16 N2 Fe1 63.1(2) . . . . ?
C17 C16 N2 C32 -107.1(2) . . . . ?
C17 C16 N2 Na1 -30.9(2) . . . . ?
C18 C27 C28 C29 0.5(4) . . . . ?
C18 C17 C30 C29 2.4(4) . . . . ?
C18 C17 C16 C22 73.4(3) . . . . ?
C18 C17 C16 N2 -47.1(3) . . . . ?
C30 C17 C18 C27 -2.7(3) . . . . ?
C30 C17 C18 C19 174.8(2) . . . . ?
C30 C17 C16 C22 -105.9(3) . . . . ?
C30 C17 C16 N2 133.6(2) . . . . ?
C28 C27 C18 C17 1.3(4) . . . . ?
C28 C27 C18 C19 -176.3(2) . . . . ?
C32 C31 N1 Fe1 9.2(3) . . . . ?
C32 C31 N1 C1 166.3(2) . . . . ?
C32 C31 N1 Na1 -70.60(18) . . . . ?
C23 C22 C21 C20 -177.1(2) . . . . ?
C23 C22 C21 C26 4.8(3) . . . . ?
C23 C22 C16 C17 109.7(2) . . . . ?
C23 C22 C16 N2 -129.7(2) . . . . ?
C31 C32 N2 Fe1 1.3(3) . . . . ?
C31 C32 N2 C16 172.4(2) . . . . ?
C31 C32 N2 Na1 68.76(18) . . . . ?
C20 Fe1 N2 C32 -173.56(17) . . . . ?
C20 Fe1 N2 C16 15.85(18) . . . . ?
C20 Fe1 N2 Na1 126.43(7) . . . . ?
C19 Fe1 N2 C32 144.73(17) . . . . ?
C19 Fe1 N2 C16 -25.87(18) . . . . ?
C19 Fe1 N2 Na1 84.72(7) . . . . ?
C19 Fe1 N1 C31 -88.1(2) . . . . ?
C19 Fe1 N1 C1 116.40(19) . . . . ?
C19 Fe1 N1 Na1 -16.91(15) . . . . ?
C19 C20 C21 C26 -147.7(2) . . . . ?
C19 C20 C21 C22 34.2(3) . . . . ?
C26 C25 C24 C23 3.0(4) . . . . ?
C22 C23 C24 C25 -1.2(4) . . . . ?
C22 C16 N2 Fe1 -56.7(2) . . . . ?
C22 C16 N2 C32 133.1(2) . . . . ?
C22 C16 N2 Na1 -150.66(14) . . . . ?
C21 C20 C19 Fe1 -105.8(2) . . . . ?
C21 C20 C19 C18 5.1(3) . . . . ?
C21 C26 C25 C24 -0.8(4) . . . . ?
C21 C22 C16 C17 -71.4(2) . . . . ?
C21 C22 C16 N2 49.2(3) . . . . ?
C25 C26 C21 C20 178.8(2) . . . . ?
C25 C26 C21 C22 -3.1(3) . . . . ?
C24 C23 C22 C21 -2.8(3) . . . . ?
C24 C23 C22 C16 176.2(2) . . . . ?
C16 C17 C18 C27 178.0(2) . . . . ?
C16 C17 C18 C19 -4.5(3) . . . . ?
C16 C17 C30 C29 -178.3(2) . . . . ?
C16 C22 C21 C20 3.9(3) . . . . ?
C16 C22 C21 C26 -174.1(2) . . . . ?
C1 C7 C6 C5 -1.8(3) . . . . ?
C1 C7 C6 C11 -179.6(2) . . . . ?
C1 C7 C8 C9 -179.9(2) . . . . ?
N2 Fe1 N1 C31 -6.62(16) . . . . ?
N2 Fe1 N1 C1 -162.16(19) . . . . ?
N2 Fe1 N1 Na1 64.53(7) . . . . ?
N2 C32 C31 N1 -6.7(3) . . . . ?
N2 C32 C31 Na1 -76.29(18) . . . . ?
N1 Fe1 N2 C32 2.93(16) . . . . ?
N1 Fe1 N2 C16 -167.67(19) . . . . ?
N1 Fe1 N2 Na1 -57.08(7) . . . . ?
N3 Fe2 N4 C76 -3.35(16) . . . . ?
N3 Fe2 N4 C60 167.34(19) . . . . ?
N3 Fe2 N4 Na2 59.55(7) . . . . ?
N3 C75 C76 N4 6.6(3) . . . . ?
N3 C75 C76 Na2 -69.56(17) . . . . ?
N3 C45 C46 C59 -134.3(2) . . . . ?
N3 C45 C46 C47 47.1(3) . . . . ?
N3 C45 C51 C50 -52.1(3) . . . . ?
N3 C45 C51 C52 126.7(2) . . . . ?
N4 Fe2 N3 C75 7.02(16) . . . . ?
N4 Fe2 N3 C45 164.92(18) . . . . ?
N4 Fe2 N3 Na2 -61.82(7) . . . . ?
N4 C60 C61 C62 48.7(3) . . . . ?
N4 C60 C61 C74 -129.3(2) . . . . ?
C66 C67 C68 C69 0.2(4) . . . . ?
C66 C65 C64 Fe2 45.7(3) . . . . ?
C66 C65 C64 C63 -35.6(3) . . . . ?
C66 C60 C61 C62 -71.7(3) . . . . ?
C66 C60 C61 C74 110.3(2) . . . . ?
C70 C65 C64 Fe2 -132.23(18) . . . . ?
C70 C65 C64 C63 146.5(2) . . . . ?
C67 C66 C65 C70 -1.6(3) . . . . ?
C67 C66 C65 C64 -179.5(2) . . . . ?
C67 C66 C60 N4 126.8(2) . . . . ?
C67 C66 C60 C61 -112.4(2) . . . . ?
C67 C68 C69 C70 -1.3(4) . . . . ?
C62 C63 C64 Fe2 -110.8(2) . . . . ?
C62 C63 C64 C65 -5.1(3) . . . . ?
C62 C71 C72 C73 -0.5(4) . . . . ?
C62 C61 C74 C73 -0.1(4) . . . . ?
C65 C66 C67 C68 1.2(4) . . . . ?
C65 C66 C60 N4 -51.1(3) . . . . ?
C65 C66 C60 C61 69.8(3) . . . . ?
C65 C70 C69 C68 1.0(4) . . . . ?
C75 N3 C45 C46 93.0(2) . . . . ?
C75 N3 C45 C51 -146.9(2) . . . . ?
C76 N4 C60 C66 -132.3(2) . . . . ?
C76 N4 C60 C61 107.0(2) . . . . ?
C63 Fe2 N3 C75 87.9(2) . . . . ?
C63 Fe2 N3 C45 -114.23(19) . . . . ?
C63 Fe2 N3 Na2 19.03(15) . . . . ?
C63 Fe2 N4 C76 -145.59(17) . . . . ?
C63 Fe2 N4 C60 25.09(19) . . . . ?
C63 Fe2 N4 Na2 -82.70(7) . . . . ?
C63 C62 C71 C72 179.3(2) . . . . ?
C63 C62 C61 C60 3.0(3) . . . . ?
C63 C62 C61 C74 -179.0(2) . . . . ?
C60 N4 C76 C75 -172.2(2) . . . . ?
C60 N4 C76 Na2 -99.85(18) . . . . ?
C60 C66 C67 C68 -176.6(2) . . . . ?
C60 C66 C65 C70 176.3(2) . . . . ?
C60 C66 C65 C64 -1.6(3) . . . . ?
C60 C61 C74 C73 177.8(2) . . . . ?
C69 C70 C65 C66 0.5(3) . . . . ?
C69 C70 C65 C64 178.5(2) . . . . ?
C71 C62 C63 Fe2 138.86(19) . . . . ?
C71 C62 C63 C64 -138.2(2) . . . . ?
C71 C62 C61 C60 -177.6(2) . . . . ?
C71 C62 C61 C74 0.4(3) . . . . ?
C64 Fe2 N4 C76 173.09(17) . . . . ?
C64 Fe2 N4 C60 -16.23(19) . . . . ?
C64 Fe2 N4 Na2 -124.02(7) . . . . ?
C61 C62 C63 Fe2 -41.7(3) . . . . ?
C61 C62 C63 C64 41.2(3) . . . . ?
C61 C62 C71 C72 -0.1(4) . . . . ?
C72 C73 C74 C61 -0.5(4) . . . . ?
C74 C73 C72 C71 0.8(4) . . . . ?
C55 C50 C51 C45 178.4(2) . . . . ?
C55 C50 C51 C52 -0.4(3) . . . . ?
C55 C54 C53 C52 -0.2(4) . . . . ?
C45 N3 C75 C76 -168.84(19) . . . . ?
C45 N3 C75 Na2 124.13(17) . . . . ?
C45 C46 C59 C58 178.5(2) . . . . ?
C45 C46 C47 C48 4.9(3) . . . . ?
C45 C46 C47 C56 -176.8(2) . . . . ?
C49 Fe2 N3 C75 -172.29(16) . . . . ?
C49 Fe2 N3 C45 -14.39(18) . . . . ?
C49 Fe2 N3 Na2 118.86(7) . . . . ?
C49 C48 C47 C46 41.0(3) . . . . ?
C49 C48 C47 C56 -137.3(2) . . . . ?
C49 C50 C51 C45 0.9(3) . . . . ?
C49 C50 C51 C52 -177.9(2) . . . . ?
C48 Fe2 N3 C75 -130.64(16) . . . . ?
C48 Fe2 N3 C45 27.25(18) . . . . ?
C48 Fe2 N3 Na2 160.51(7) . . . . ?
C48 Fe2 N4 C76 78.5(2) . . . . ?
C48 Fe2 N4 C60 -110.78(19) . . . . ?
C48 Fe2 N4 Na2 141.43(11) . . . . ?
C48 C49 C50 C55 144.7(2) . . . . ?
C48 C49 C50 C51 -37.8(3) . . . . ?
C48 C47 C56 C57 175.4(2) . . . . ?
C46 C45 C51 C50 68.9(3) . . . . ?
C46 C45 C51 C52 -112.3(2) . . . . ?
C46 C59 C58 C57 -0.6(4) . . . . ?
C46 C47 C56 C57 -2.9(4) . . . . ?
C50 C55 C54 C53 0.7(4) . . . . ?
C50 C49 C48 Fe2 106.8(2) . . . . ?
C50 C49 C48 C47 -5.1(3) . . . . ?
C54 C55 C50 C49 177.2(2) . . . . ?
C54 C55 C50 C51 -0.4(3) . . . . ?
C51 C45 C46 C59 104.7(3) . . . . ?
C51 C45 C46 C47 -73.8(3) . . . . ?
C51 C52 C53 C54 -0.6(4) . . . . ?
C59 C46 C47 C48 -173.7(2) . . . . ?
C59 C46 C47 C56 4.6(4) . . . . ?
C53 C52 C51 C45 -177.9(2) . . . . ?
C53 C52 C51 C50 0.9(4) . . . . ?
C58 C57 C56 C47 -0.6(4) . . . . ?
C47 C46 C59 C58 -2.9(4) . . . . ?
C56 C57 C58 C59 2.4(4) . . . . ?
C79 C80 O4 C77 8.3(3) . . . . ?
C79 C80 O4 Na2 -179.71(17) . . . . ?
C79 C78 C77 O4 -36.3(3) . . . . ?
C80 C79 C78 C77 40.4(3) . . . . ?
C78 C79 C80 O4 -30.8(3) . . . . ?
C78 C77 O4 C80 17.9(3) . . . . ?
C78 C77 O4 Na2 -156.37(16) . . . . ?
O5 C84 C83 C82 11.5(10) . . . . ?
O5 C81 C82 C83 23.9(11) . . . . ?
Na2 Fe2 N3 C75 68.84(15) . . . . ?
Na2 Fe2 N3 C45 -133.26(18) . . . . ?
Na2 Fe2 N4 C76 -62.90(15) . . . . ?
Na2 Fe2 N4 C60 107.79(18) . . . . ?
Na2 N3 C75 C76 67.03(18) . . . . ?
Na2 N3 C45 C46 -177.81(13) . . . . ?
Na2 N3 C45 C51 -57.7(2) . . . . ?
Na2 N4 C76 C75 -72.31(18) . . . . ?
Na2 N4 C60 C66 152.05(14) . . . . ?
Na2 N4 C60 C61 31.4(2) . . . . ?
Na2 C75 C76 N4 76.19(18) . . . . ?
Na2 O5 C84 C83 167.2(9) . . . . ?
Na2 O5 C81 C82 179.9(11) . . . . ?
Na2 O6 C88 C87 -153.1(4) . . . . ?
Na2 O6 C85 C86 136.0(3) . . . . ?
Na2 O5A C84A C83A -163.8(13) . . . . ?
Na2 O5A C81A C82A 141.2(12) . . . . ?
Na1 Fe1 N2 C32 60.01(15) . . . . ?
Na1 Fe1 N2 C16 -110.58(18) . . . . ?
Na1 Fe1 N1 C31 -71.15(15) . . . . ?
Na1 Fe1 N1 C1 133.3(2) . . . . ?
Na1 C32 C31 N1 69.61(17) . . . . ?
Na1 C32 N2 Fe1 -67.43(12) . . . . ?
Na1 C32 N2 C16 103.68(18) . . . . ?
Na1 C31 N1 Fe1 79.75(12) . . . . ?
Na1 C31 N1 C1 -123.15(18) . . . . ?
Na1 O3 C44 C43 175.5(3) . . . . ?
Na1 O3 C41 C42 166.0(2) . . . . ?
Na1 O1 C33 C34 177.1(3) . . . . ?
Na1 O1 C36 C35 159.4(3) . . . . ?
Na1 O2 C37 C38 165.8(5) . . . . ?
Na1 O2 C40 C39 -151.2(5) . . . . ?
O3 C44 C43 C42 22.4(4) . . . . ?
O3 C41 C42 C43 27.0(4) . . . . ?
O1 C33 C34 C35 29.6(4) . . . . ?
C44 O3 C41 C42 -13.1(4) . . . . ?
C33 O1 C36 C35 -12.1(5) . . . . ?
C41 O3 C44 C43 -5.5(4) . . . . ?
C41 C42 C43 C44 -30.0(5) . . . . ?
O2 C37 C38 C39 -8.0(9) . . . . ?
O2 C40 C39 C38 -28.5(6) . . . . ?
C37 O2 C40 C39 24.4(8) . . . . ?
C37 C38 C39 C40 21.6(7) . . . . ?
C40 O2 C37 C38 -9.9(10) . . . . ?
C34 C35 C36 O1 29.9(5) . . . . ?
C36 O1 C33 C34 -11.3(4) . . . . ?
C36 C35 C34 C33 -35.8(4) . . . . ?
C87 C86 C85 O6 27.9(6) . . . . ?
C84 O5 C81 C82 -15.8(9) . . . . ?
C86 C87 C88 O6 11.5(7) . . . . ?
C88 O6 C85 C86 -20.8(6) . . . . ?
C88 C87 C86 C85 -23.5(7) . . . . ?
C85 O6 C88 C87 6.2(6) . . . . ?
C81 O5 C84 C83 3.0(9) . . . . ?
C81 C82 C83 C84 -22.9(12) . . . . ?
C94 C93 C92 C91 167.1(8) . . . . ?
C93 C92 C91 C90 167.1(9) . . . . ?
C92 C91 C90 C89 -178.9(8) . . . . ?
O5A C84A C83A C82A 6(3) . . . . ?
C84A O5A C81A C82A -47(3) . . . . ?
C84A C83A C82A C81A -30(2) . . . . ?
C83A C82A C81A O5A 47(2) . . . . ?
C81A O5A C84A C83A 25(3) . . . . ?
C37A C38A C39A C40A -10(3) . . . . ?
C38A C37A O2A C40A -41(4) . . . . ?
C38A C39A C40A O2A -15(3) . . . . ?
C39A C40A O2A C37A 35(4) . . . . ?
O2A C37A C38A C39A 31(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 1045325'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H48 Fe3 N4, 0.186(C6 H14), 0.628(C4 H8 O)'
_chemical_formula_sum            'C67.63 H55.63 Fe3 N4 O0.63'
_chemical_formula_weight         1101.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40N2Fe
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   25.8932(4)
_cell_length_b                   14.78371(18)
_cell_length_c                   13.25563(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5074.22(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13522
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.1810
_cell_measurement_theta_min      3.1340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2289.7
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42724
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.792
_diffrn_reflns_theta_min         2.866
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00    7.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  -99.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega   41.00   72.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592  179.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   58.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592  -99.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega  -46.00   66.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592  -19.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   26.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592   57.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   95.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592   38.0000  -90.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0273858000
_diffrn_orient_matrix_UB_12      0.0002628000
_diffrn_orient_matrix_UB_13      0.0024538000
_diffrn_orient_matrix_UB_21      -0.0009337000
_diffrn_orient_matrix_UB_22      0.0366497000
_diffrn_orient_matrix_UB_23      0.0344731000
_diffrn_orient_matrix_UB_31      -0.0008551000
_diffrn_orient_matrix_UB_32      -0.0309324000
_diffrn_orient_matrix_UB_33      0.0408253000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.791
_reflns_number_gt                12054
_reflns_number_total             13684
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 4461 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.007(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         13684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+1.9521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          
'A solvent void contains hexanes and THF molecules with occupancies smaller than 1. This results in a non-integer number of atoms per unit cell. Carbon atoms of the hexanes molecule in the lattice were refined isotropically due to unresolved disorder.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=
 Sof(H68B)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(O1)=1-FVAR(1)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=Sof(H71A)=
 Sof(H71B)=Sof(H71C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C4(H4), C1(H1), C5(H5), C52(H52), C48(H48), C51(H51), C37(H37), C33(H33),
 C36(H36), C20(H20), C19(H19), C16(H16)
3.b Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70(H70A,H70B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,
 H68B), C65(H65A,H65B)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C28(H28), C29(H29), C30(H30), C8(H8), C9(H9), C27(H27), C10(H10),
 C31(H31), C15(H15), C32(H32), C14(H14), C13(H13), C23(H23), C24(H24), C26(H26),
  C12(H12), C25(H25), C61(H61), C62(H62), C59(H59), C60(H60), C55(H55),
 C56(H56), C58(H58), C57(H57), C47(H47), C44(H44), C46(H46), C45(H45), C40(H40),
  C43(H43), C42(H42), C41(H41), C64(H64), C63(H63)
3.d Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.13194(2) 0.57625(4) 0.13961(4) 0.01367(13) Uani 1 1 d . . . A 2
Fe2 Fe 0.19408(2) 0.65461(4) 0.27123(4) 0.01248(12) Uani 1 1 d . . . A 2
Fe3 Fe 0.25151(2) 0.75662(4) 0.38938(4) 0.01285(12) Uani 1 1 d . . . A 2
C17 C 0.20242(18) 0.6536(3) -0.0662(3) 0.0188(9) Uani 1 1 d . . . A 2
C7 C 0.11811(17) 0.3827(3) 0.2776(4) 0.0178(9) Uani 1 1 d . . . A 2
C18 C 0.15566(19) 0.6074(3) -0.0854(3) 0.0204(9) Uani 1 1 d . . . A 2
C4 C 0.06310(16) 0.5646(3) 0.2175(3) 0.0166(8) Uani 1 1 d . . . A 2
H4 H 0.0360 0.6041 0.1906 0.020 Uiso 1 1 calc R . . A 2
C11 C 0.0614(2) 0.3187(3) 0.1530(4) 0.0256(11) Uani 1 1 d . . . A 2
H11 H 0.0386 0.3255 0.0992 0.031 Uiso 1 1 calc R . . A 2
C28 C 0.1866(2) 0.5734(3) -0.2532(3) 0.0296(11) Uani 1 1 d . . . A 2
H28 H 0.1816 0.5457 -0.3154 0.035 Uiso 1 1 calc R . . A 2
C29 C 0.2318(2) 0.6200(3) -0.2348(4) 0.0270(11) Uani 1 1 d . . . A 2
H29 H 0.2568 0.6251 -0.2850 0.032 Uiso 1 1 calc R . . A 2
C30 C 0.23997(19) 0.6595(3) -0.1402(3) 0.0228(9) Uani 1 1 d . . . A 2
H30 H 0.2707 0.6899 -0.1271 0.027 Uiso 1 1 calc R . . A 2
C6 C 0.08445(17) 0.3959(3) 0.1966(3) 0.0189(9) Uani 1 1 d . . . A 2
C8 C 0.1304(2) 0.2959(3) 0.3098(4) 0.0246(10) Uani 1 1 d . . . A 2
H8 H 0.1545 0.2883 0.3610 0.030 Uiso 1 1 calc R . . A 2
C9 C 0.1072(2) 0.2199(3) 0.2667(4) 0.0339(12) Uani 1 1 d . . . A 2
H9 H 0.1151 0.1621 0.2897 0.041 Uiso 1 1 calc R . . A 2
C27 C 0.1488(2) 0.5675(3) -0.1800(3) 0.0249(10) Uani 1 1 d . . . A 2
H27 H 0.1184 0.5365 -0.1939 0.030 Uiso 1 1 calc R . . A 2
C10 C 0.0724(2) 0.2323(3) 0.1895(4) 0.0324(12) Uani 1 1 d . . . A 2
H10 H 0.0560 0.1824 0.1613 0.039 Uiso 1 1 calc R . . A 2
C3 C 0.06448(16) 0.5638(3) 0.3293(3) 0.0159(8) Uani 1 1 d . . . A 2
C2 C 0.10171(16) 0.5164(3) 0.3850(3) 0.0151(8) Uani 1 1 d . . . A 2
C31 C 0.19065(17) 0.4823(3) 0.1722(3) 0.0160(8) Uani 1 1 d . . . A 2
H31 H 0.1931 0.4198 0.1656 0.019 Uiso 1 1 calc R . . A 2
C15 C 0.09967(18) 0.5158(3) 0.4894(3) 0.0176(9) Uani 1 1 d . . . A 2
H15 H 0.1246 0.4844 0.5256 0.021 Uiso 1 1 calc R . . A 2
C32 C 0.20828(16) 0.5407(3) 0.1003(3) 0.0146(8) Uani 1 1 d . . . A 2
H32 H 0.2241 0.5207 0.0413 0.018 Uiso 1 1 calc R . . A 2
C1 C 0.14253(16) 0.4638(3) 0.3295(3) 0.0141(8) Uani 1 1 d . . . A 2
H1 H 0.1681 0.4421 0.3784 0.017 Uiso 1 1 calc R . . A 2
C5 C 0.07152(17) 0.4859(3) 0.1559(3) 0.0175(9) Uani 1 1 d . . . A 2
H5 H 0.0488 0.4834 0.0968 0.021 Uiso 1 1 calc R . . A 2
C14 C 0.06095(18) 0.5614(3) 0.5406(3) 0.0207(9) Uani 1 1 d . . . A 2
H14 H 0.0597 0.5602 0.6107 0.025 Uiso 1 1 calc R . . A 2
C13 C 0.02376(18) 0.6093(3) 0.4858(4) 0.0204(9) Uani 1 1 d . . . A 2
H13 H -0.0023 0.6404 0.5195 0.024 Uiso 1 1 calc R . . A 2
C23 C 0.1986(2) 0.8639(3) 0.0475(3) 0.0244(10) Uani 1 1 d . . . A 2
H23 H 0.2343 0.8708 0.0467 0.029 Uiso 1 1 calc R . . A 2
C24 C 0.1669(3) 0.9392(3) 0.0489(4) 0.0351(13) Uani 1 1 d . . . A 2
H24 H 0.1814 0.9968 0.0492 0.042 Uiso 1 1 calc R . . A 2
C26 C 0.0921(2) 0.8434(4) 0.0531(4) 0.0294(11) Uani 1 1 d . . . A 2
H26 H 0.0564 0.8375 0.0559 0.035 Uiso 1 1 calc R . . A 2
C12 C 0.02570(16) 0.6104(3) 0.3820(4) 0.0188(9) Uani 1 1 d . . . A 2
H12 H 0.0009 0.6425 0.3461 0.023 Uiso 1 1 calc R . . A 2
C21 C 0.12324(19) 0.7655(3) 0.0520(3) 0.0217(10) Uani 1 1 d . . . A 2
C22 C 0.17690(19) 0.7777(3) 0.0473(3) 0.0189(9) Uani 1 1 d . . . A 2
C25 C 0.1141(2) 0.9291(4) 0.0499(4) 0.0330(12) Uani 1 1 d . . . A 2
H25 H 0.0929 0.9799 0.0484 0.040 Uiso 1 1 calc R . . A 2
C50 C 0.32110(16) 0.7636(3) 0.2051(3) 0.0170(9) Uani 1 1 d . . . A 2
C49 C 0.32443(17) 0.6690(3) 0.1966(3) 0.0168(9) Uani 1 1 d . . . A 2
C61 C 0.35245(19) 0.6834(3) 0.0231(4) 0.0249(10) Uani 1 1 d . . . A 2
H61 H 0.3635 0.6567 -0.0367 0.030 Uiso 1 1 calc R . . A 2
C62 C 0.34038(17) 0.6304(3) 0.1062(4) 0.0203(9) Uani 1 1 d . . . A 2
H62 H 0.3430 0.5679 0.1014 0.024 Uiso 1 1 calc R . . A 2
C59 C 0.33196(17) 0.8161(3) 0.1208(4) 0.0220(10) Uani 1 1 d . . . A 2
H59 H 0.3286 0.8786 0.1248 0.026 Uiso 1 1 calc R . . A 2
C60 C 0.34782(19) 0.7771(3) 0.0305(4) 0.0248(10) Uani 1 1 d . . . A 2
H60 H 0.3553 0.8134 -0.0249 0.030 Uiso 1 1 calc R . . A 2
C53 C 0.36596(18) 0.7029(3) 0.4097(3) 0.0227(9) Uani 1 1 d . . . A 2
C54 C 0.35915(17) 0.6193(3) 0.3592(3) 0.0204(9) Uani 1 1 d . . . A 2
C55 C 0.39189(18) 0.5472(3) 0.3769(4) 0.0273(11) Uani 1 1 d . . . A 2
H55 H 0.3866 0.4927 0.3435 0.033 Uiso 1 1 calc R . . A 2
C56 C 0.4326(2) 0.5556(4) 0.4443(5) 0.0401(14) Uani 1 1 d . . . A 2
H56 H 0.4539 0.5063 0.4575 0.048 Uiso 1 1 calc R . . A 2
C58 C 0.4088(2) 0.7099(4) 0.4747(4) 0.0340(13) Uani 1 1 d . . . A 2
H58 H 0.4153 0.7644 0.5072 0.041 Uiso 1 1 calc R . . A 2
C57 C 0.4416(2) 0.6368(5) 0.4913(4) 0.0408(15) Uani 1 1 d . . . A 2
H57 H 0.4697 0.6430 0.5345 0.049 Uiso 1 1 calc R . . A 2
C52 C 0.33077(17) 0.7813(3) 0.3968(3) 0.0193(9) Uani 1 1 d . . . A 2
H52 H 0.3395 0.8323 0.4407 0.023 Uiso 1 1 calc R . . A 2
C48 C 0.31453(16) 0.6100(3) 0.2869(3) 0.0149(8) Uani 1 1 d . . . A 2
H48 H 0.3127 0.5469 0.2644 0.018 Uiso 1 1 calc R . . A 2
C35 C 0.20156(17) 0.8404(3) 0.5738(3) 0.0164(8) Uani 1 1 d . . . A 2
C51 C 0.30940(18) 0.8090(3) 0.3020(3) 0.0182(9) Uani 1 1 d . . . A 2
H51 H 0.3072 0.8749 0.2953 0.022 Uiso 1 1 calc R . . A 2
C47 C 0.12521(19) 0.7745(3) 0.6488(3) 0.0215(9) Uani 1 1 d . . . A 2
H47 H 0.0947 0.7420 0.6417 0.026 Uiso 1 1 calc R . . A 2
C44 C 0.21515(19) 0.8712(3) 0.6709(3) 0.0217(10) Uani 1 1 d . . . A 2
H44 H 0.2458 0.9033 0.6791 0.026 Uiso 1 1 calc R . . A 2
C46 C 0.1393(2) 0.8068(3) 0.7442(4) 0.0312(12) Uani 1 1 d . . . A 2
H46 H 0.1184 0.7958 0.8000 0.037 Uiso 1 1 calc R . . A 2
C45 C 0.1844(2) 0.8552(3) 0.7542(3) 0.0264(11) Uani 1 1 d . . . A 2
H45 H 0.1943 0.8771 0.8171 0.032 Uiso 1 1 calc R . . A 2
C34 C 0.15563(17) 0.7900(3) 0.5652(3) 0.0167(9) Uani 1 1 d . . . A 2
C40 C 0.07199(17) 0.8380(3) 0.3690(4) 0.0219(9) Uani 1 1 d . . . A 2
H40 H 0.0478 0.7954 0.3902 0.026 Uiso 1 1 calc R . . A 2
C43 C 0.14418(19) 0.9617(3) 0.3022(4) 0.0218(10) Uani 1 1 d . . . A 2
H43 H 0.1681 1.0031 0.2774 0.026 Uiso 1 1 calc R . . A 2
C38 C 0.16111(17) 0.8887(3) 0.3609(3) 0.0166(8) Uani 1 1 d . . . A 2
C42 C 0.0918(2) 0.9729(3) 0.2806(4) 0.0264(10) Uani 1 1 d . . . A 2
H42 H 0.0810 1.0228 0.2434 0.032 Uiso 1 1 calc R . . A 2
C41 C 0.0561(2) 0.9115(3) 0.3134(4) 0.0266(10) Uani 1 1 d . . . A 2
H41 H 0.0213 0.9193 0.2982 0.032 Uiso 1 1 calc R . . A 2
C39 C 0.12384(17) 0.8265(3) 0.3939(3) 0.0159(8) Uani 1 1 d . . . A 2
C37 C 0.21645(16) 0.8825(3) 0.3886(3) 0.0165(8) Uani 1 1 d . . . A 2
H37 H 0.2375 0.9285 0.3546 0.020 Uiso 1 1 calc R . . A 2
C33 C 0.14060(16) 0.7509(3) 0.4628(3) 0.0151(8) Uani 1 1 d . . . A 2
H33 H 0.1113 0.7097 0.4724 0.018 Uiso 1 1 calc R . . A 2
C36 C 0.23509(17) 0.8618(3) 0.4878(3) 0.0179(9) Uani 1 1 d . . . A 2
H36 H 0.2657 0.8970 0.5067 0.021 Uiso 1 1 calc R . . A 2
C64 C 0.26071(17) 0.6206(3) 0.4381(3) 0.0147(8) Uani 1 1 d . . . A 2
H64 H 0.2857 0.5901 0.4753 0.018 Uiso 1 1 calc R . . A 2
C63 C 0.21652(16) 0.6561(3) 0.4809(3) 0.0152(8) Uani 1 1 d . . . A 2
H63 H 0.2095 0.6509 0.5495 0.018 Uiso 1 1 calc R . . A 2
N4 N 0.26465(14) 0.6342(2) 0.3347(3) 0.0146(7) Uani 1 1 d . . . A 2
N1 N 0.16877(13) 0.5238(2) 0.2563(3) 0.0141(7) Uani 1 1 d . . . A 2
N3 N 0.18349(13) 0.6997(2) 0.4154(3) 0.0137(7) Uani 1 1 d . . . A 2
N2 N 0.20100(14) 0.6320(2) 0.1210(3) 0.0150(7) Uani 1 1 d . . . A 2
C20 C 0.09857(18) 0.6754(3) 0.0523(4) 0.0213(10) Uani 1 1 d . . . A 2
H20 H 0.0611 0.6790 0.0619 0.026 Uiso 1 1 calc R . . A 2
C19 C 0.11319(18) 0.6018(3) -0.0113(3) 0.0206(9) Uani 1 1 d . . . A 2
H19 H 0.0837 0.5662 -0.0353 0.025 Uiso 1 1 calc R . . A 2
C16 C 0.21151(18) 0.6958(3) 0.0373(3) 0.0173(9) Uani 1 1 d . . . A 2
H16 H 0.2476 0.7156 0.0416 0.021 Uiso 1 1 calc R . . A 2
C69 C 0.0132(6) 0.0445(9) 0.8628(12) 0.034(3) Uiso 0.372(8) 1 d . . P B 1
H69A H 0.0180 0.0587 0.9336 0.040 Uiso 0.372(8) 1 calc R . P B 1
H69B H 0.0475 0.0319 0.8367 0.040 Uiso 0.372(8) 1 calc R . P B 1
C70 C -0.0008(8) 0.1288(12) 0.8176(15) 0.054(5) Uiso 0.372(8) 1 d . . P B 1
H70A H -0.0374 0.1348 0.8309 0.065 Uiso 0.372(8) 1 calc R . P B 1
H70B H 0.0022 0.1182 0.7456 0.065 Uiso 0.372(8) 1 calc R . P B 1
C71 C 0.0206(8) 0.2217(13) 0.8329(15) 0.050(5) Uiso 0.372(8) 1 d . . P B 1
H71A H -0.0013 0.2546 0.8783 0.075 Uiso 0.372(8) 1 calc GR . P B 1
H71B H 0.0220 0.2526 0.7693 0.075 Uiso 0.372(8) 1 calc GR . P B 1
H71C H 0.0547 0.2175 0.8608 0.075 Uiso 0.372(8) 1 calc GR . P B 1
C66 C 0.0244(9) 0.3831(12) 0.8781(11) 0.100(7) Uani 0.628(8) 1 d . . P B 2
H66A H -0.0018 0.4189 0.9118 0.119 Uiso 0.628(8) 1 calc R . P B 2
H66B H 0.0542 0.3778 0.9222 0.119 Uiso 0.628(8) 1 calc R . P B 2
C67 C 0.0046(8) 0.2950(14) 0.8528(17) 0.129(9) Uani 0.628(8) 1 d . . P B 2
H67A H 0.0176 0.2492 0.8986 0.155 Uiso 0.628(8) 1 calc R . P B 2
H67B H -0.0329 0.2943 0.8541 0.155 Uiso 0.628(8) 1 calc R . P B 2
C68 C 0.0218(7) 0.2832(10) 0.7634(9) 0.077(5) Uani 0.628(8) 1 d . . P B 2
H68A H -0.0061 0.2723 0.7161 0.092 Uiso 0.628(8) 1 calc R . P B 2
H68B H 0.0460 0.2332 0.7607 0.092 Uiso 0.628(8) 1 calc R . P B 2
C65 C 0.0476(5) 0.3700(7) 0.7432(11) 0.061(4) Uani 0.628(8) 1 d . . P B 2
H65A H 0.0846 0.3612 0.7460 0.073 Uiso 0.628(8) 1 calc R . P B 2
H65B H 0.0389 0.3896 0.6754 0.073 Uiso 0.628(8) 1 calc R . P B 2
O1 O 0.0374(6) 0.4198(14) 0.7933(15) 0.154(7) Uani 0.628(8) 1 d . . P B 2


_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 Fe2 2.6410(8) . ?
Fe1 C4 2.067(4) . ?
Fe1 C31 2.104(4) . ?
Fe1 C32 2.111(4) . ?
Fe1 C5 2.069(4) . ?
Fe1 N1 1.976(3) . ?
Fe1 N2 1.984(4) . ?
Fe1 C20 2.058(4) . ?
Fe1 C19 2.092(4) . ?
Fe2 Fe3 2.6340(8) . ?
Fe2 N4 2.034(4) . ?
Fe2 N1 2.052(3) . ?
Fe2 N3 2.043(4) . ?
Fe2 N2 2.027(3) . ?
Fe3 C52 2.087(4) . ?
Fe3 C51 2.047(4) . ?
Fe3 C37 2.071(4) . ?
Fe3 C36 2.074(4) . ?
Fe3 C64 2.126(4) . ?
Fe3 C63 2.122(4) . ?
Fe3 N4 1.979(3) . ?
Fe3 N3 1.982(3) . ?
C17 C18 1.413(6) . ?
C17 C30 1.384(6) . ?
C17 C16 1.526(6) . ?
C7 C6 1.397(7) . ?
C7 C8 1.388(6) . ?
C7 C1 1.521(6) . ?
C18 C27 1.398(6) . ?
C18 C19 1.477(7) . ?
C4 H4 0.9800 . ?
C4 C3 1.483(6) . ?
C4 C5 1.437(6) . ?
C11 H11 0.9300 . ?
C11 C6 1.412(6) . ?
C11 C10 1.396(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(8) . ?
C28 C27 1.381(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.399(7) . ?
C30 H30 0.9300 . ?
C6 C5 1.473(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(8) . ?
C27 H27 0.9300 . ?
C10 H10 0.9300 . ?
C3 C2 1.402(6) . ?
C3 C12 1.403(6) . ?
C2 C15 1.384(6) . ?
C2 C1 1.504(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.365(6) . ?
C31 N1 1.393(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(6) . ?
C32 H32 0.9300 . ?
C32 N2 1.391(5) . ?
C1 H1 0.9800 . ?
C1 N1 1.480(5) . ?
C5 H5 0.9800 . ?
C14 H14 0.9300 . ?
C14 C13 1.398(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.378(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(7) . ?
C23 C22 1.392(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(8) . ?
C26 H26 0.9300 . ?
C26 C21 1.405(7) . ?
C26 C25 1.389(8) . ?
C12 H12 0.9300 . ?
C21 C22 1.402(7) . ?
C21 C20 1.477(6) . ?
C22 C16 1.512(6) . ?
C25 H25 0.9300 . ?
C50 C49 1.406(6) . ?
C50 C59 1.390(6) . ?
C50 C51 1.480(6) . ?
C49 C62 1.390(6) . ?
C49 C48 1.503(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.387(7) . ?
C61 C60 1.394(7) . ?
C62 H62 0.9300 . ?
C59 H59 0.9300 . ?
C59 C60 1.391(7) . ?
C60 H60 0.9300 . ?
C53 C54 1.417(6) . ?
C53 C58 1.408(7) . ?
C53 C52 1.484(7) . ?
C54 C55 1.381(6) . ?
C54 C48 1.508(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.388(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.372(9) . ?
C58 H58 0.9300 . ?
C58 C57 1.392(8) . ?
C57 H57 0.9300 . ?
C52 H52 0.9800 . ?
C52 C51 1.433(6) . ?
C48 H48 0.9800 . ?
C48 N4 1.483(5) . ?
C35 C44 1.409(6) . ?
C35 C34 1.409(6) . ?
C35 C36 1.468(6) . ?
C51 H51 0.9800 . ?
C47 H47 0.9300 . ?
C47 C46 1.399(7) . ?
C47 C34 1.379(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.382(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.377(8) . ?
C45 H45 0.9300 . ?
C34 C33 1.525(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(7) . ?
C40 C39 1.393(6) . ?
C43 H43 0.9300 . ?
C43 C38 1.402(6) . ?
C43 C42 1.396(7) . ?
C38 C39 1.402(6) . ?
C38 C37 1.482(6) . ?
C42 H42 0.9300 . ?
C42 C41 1.367(7) . ?
C41 H41 0.9300 . ?
C39 C33 1.507(6) . ?
C37 H37 0.9800 . ?
C37 C36 1.434(6) . ?
C33 H33 0.9800 . ?
C33 N3 1.483(5) . ?
C36 H36 0.9800 . ?
C64 H64 0.9300 . ?
C64 C63 1.381(6) . ?
C64 N4 1.389(5) . ?
C63 H63 0.9300 . ?
C63 N3 1.378(5) . ?
N2 C16 1.482(5) . ?
C20 H20 0.9800 . ?
C20 C19 1.428(7) . ?
C19 H19 0.9800 . ?
C16 H16 0.9800 . ?
C69 C69 1.48(3) 2 ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.43(2) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.49(3) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.44(2) . ?
C66 O1 1.29(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.28(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C65 1.472(16) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 O1 1.026(18) . ?

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
C4 Fe1 Fe2 103.43(12) . . ?
C4 Fe1 C31 117.73(17) . . ?
C4 Fe1 C32 155.51(16) . . ?
C4 Fe1 C5 40.66(17) . . ?
C4 Fe1 C19 106.99(18) . . ?
C31 Fe1 Fe2 73.37(11) . . ?
C31 Fe1 C32 37.79(16) . . ?
C32 Fe1 Fe2 72.66(11) . . ?
C5 Fe1 Fe2 132.45(12) . . ?
C5 Fe1 C31 95.66(16) . . ?
C5 Fe1 C32 124.98(17) . . ?
C5 Fe1 C19 92.35(18) . . ?
N1 Fe1 Fe2 50.29(10) . . ?
N1 Fe1 C4 89.57(16) . . ?
N1 Fe1 C31 39.76(15) . . ?
N1 Fe1 C32 69.12(15) . . ?
N1 Fe1 C5 91.69(16) . . ?
N1 Fe1 N2 79.94(14) . . ?
N1 Fe1 C20 157.32(17) . . ?
N1 Fe1 C19 158.60(17) . . ?
N2 Fe1 Fe2 49.51(10) . . ?
N2 Fe1 C4 150.90(16) . . ?
N2 Fe1 C31 69.43(15) . . ?
N2 Fe1 C32 39.56(14) . . ?
N2 Fe1 C5 164.32(16) . . ?
N2 Fe1 C20 90.73(17) . . ?
N2 Fe1 C19 90.90(16) . . ?
C20 Fe1 Fe2 108.35(14) . . ?
C20 Fe1 C4 88.76(18) . . ?
C20 Fe1 C31 152.75(18) . . ?
C20 Fe1 C32 115.57(18) . . ?
C20 Fe1 C5 101.61(18) . . ?
C20 Fe1 C19 40.23(18) . . ?
C19 Fe1 Fe2 133.93(13) . . ?
C19 Fe1 C31 118.87(18) . . ?
C19 Fe1 C32 91.49(17) . . ?
Fe3 Fe2 Fe1 171.06(3) . . ?
N4 Fe2 Fe1 139.07(10) . . ?
N4 Fe2 Fe3 48.07(10) . . ?
N4 Fe2 N1 100.79(14) . . ?
N4 Fe2 N3 77.40(14) . . ?
N1 Fe2 Fe1 47.79(10) . . ?
N1 Fe2 Fe3 141.03(10) . . ?
N3 Fe2 Fe1 132.79(10) . . ?
N3 Fe2 Fe3 48.14(10) . . ?
N3 Fe2 N1 110.78(14) . . ?
N2 Fe2 Fe1 48.13(10) . . ?
N2 Fe2 Fe3 128.95(10) . . ?
N2 Fe2 N4 107.61(14) . . ?
N2 Fe2 N1 77.17(14) . . ?
N2 Fe2 N3 170.03(14) . . ?
C52 Fe3 Fe2 133.09(13) . . ?
C52 Fe3 C64 92.34(17) . . ?
C52 Fe3 C63 121.02(17) . . ?
C51 Fe3 Fe2 107.06(13) . . ?
C51 Fe3 C52 40.56(18) . . ?
C51 Fe3 C37 88.74(17) . . ?
C51 Fe3 C36 102.86(17) . . ?
C51 Fe3 C64 116.60(17) . . ?
C51 Fe3 C63 154.34(17) . . ?
C37 Fe3 Fe2 105.31(12) . . ?
C37 Fe3 C52 105.93(17) . . ?
C37 Fe3 C36 40.48(17) . . ?
C37 Fe3 C64 154.30(17) . . ?
C37 Fe3 C63 116.46(17) . . ?
C36 Fe3 Fe2 133.45(13) . . ?
C36 Fe3 C52 92.35(18) . . ?
C36 Fe3 C64 122.79(16) . . ?
C36 Fe3 C63 94.49(17) . . ?
C64 Fe3 Fe2 72.67(11) . . ?
C63 Fe3 Fe2 72.41(11) . . ?
C63 Fe3 C64 37.93(16) . . ?
N4 Fe3 Fe2 49.88(11) . . ?
N4 Fe3 C52 90.45(16) . . ?
N4 Fe3 C51 90.72(16) . . ?
N4 Fe3 C37 153.56(16) . . ?
N4 Fe3 C36 162.07(16) . . ?
N4 Fe3 C64 39.35(14) . . ?
N4 Fe3 C63 69.03(15) . . ?
N4 Fe3 N3 80.10(14) . . ?
N3 Fe3 Fe2 50.12(10) . . ?
N3 Fe3 C52 160.00(16) . . ?
N3 Fe3 C51 155.49(17) . . ?
N3 Fe3 C37 89.62(15) . . ?
N3 Fe3 C36 91.55(16) . . ?
N3 Fe3 C64 69.18(15) . . ?
N3 Fe3 C63 39.06(15) . . ?
C18 C17 C16 119.4(4) . . ?
C30 C17 C18 120.3(4) . . ?
C30 C17 C16 120.2(4) . . ?
C6 C7 C1 119.8(4) . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 C1 119.7(4) . . ?
C17 C18 C19 123.1(4) . . ?
C27 C18 C17 118.3(4) . . ?
C27 C18 C19 118.6(4) . . ?
Fe1 C4 H4 112.7 . . ?
C3 C4 Fe1 118.6(3) . . ?
C3 C4 H4 112.7 . . ?
C5 C4 Fe1 69.7(2) . . ?
C5 C4 H4 112.7 . . ?
C5 C4 C3 123.9(4) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C6 120.8(5) . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C17 C30 C29 120.2(5) . . ?
C17 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C7 C6 C11 117.7(4) . . ?
C7 C6 C5 123.3(4) . . ?
C11 C6 C5 119.0(4) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(5) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(5) . . ?
C10 C9 H9 120.7 . . ?
C18 C27 H27 119.5 . . ?
C28 C27 C18 120.9(5) . . ?
C28 C27 H27 119.5 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C2 C3 C4 123.2(4) . . ?
C2 C3 C12 118.3(4) . . ?
C12 C3 C4 118.5(4) . . ?
C3 C2 C1 118.9(4) . . ?
C15 C2 C3 120.2(4) . . ?
C15 C2 C1 120.8(4) . . ?
Fe1 C31 H31 133.2 . . ?
C32 C31 Fe1 71.4(2) . . ?
C32 C31 H31 122.7 . . ?
C32 C31 N1 114.6(4) . . ?
N1 C31 Fe1 65.1(2) . . ?
N1 C31 H31 122.7 . . ?
C2 C15 H15 119.5 . . ?
C2 C15 C14 120.9(4) . . ?
C14 C15 H15 119.5 . . ?
Fe1 C32 H32 134.3 . . ?
C31 C32 Fe1 70.8(3) . . ?
C31 C32 H32 122.3 . . ?
C31 C32 N2 115.5(4) . . ?
N2 C32 Fe1 65.3(2) . . ?
N2 C32 H32 122.3 . . ?
C7 C1 H1 108.7 . . ?
C2 C1 C7 109.7(3) . . ?
C2 C1 H1 108.7 . . ?
N1 C1 C7 111.5(3) . . ?
N1 C1 C2 109.5(3) . . ?
N1 C1 H1 108.7 . . ?
Fe1 C5 H5 113.2 . . ?
C4 C5 Fe1 69.6(2) . . ?
C4 C5 C6 123.9(4) . . ?
C4 C5 H5 113.2 . . ?
C6 C5 Fe1 116.7(3) . . ?
C6 C5 H5 113.2 . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.3(4) . . ?
C13 C14 H14 120.3 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 119.9(5) . . ?
C22 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 120.0 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C21 120.8(5) . . ?
C3 C12 H12 119.4 . . ?
C13 C12 C3 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C26 C21 C20 119.4(4) . . ?
C22 C21 C26 117.6(5) . . ?
C22 C21 C20 123.0(4) . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 C16 119.6(4) . . ?
C21 C22 C16 119.2(4) . . ?
C24 C25 C26 120.4(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C49 C50 C51 122.2(4) . . ?
C59 C50 C49 118.6(4) . . ?
C59 C50 C51 119.1(4) . . ?
C50 C49 C48 120.2(4) . . ?
C62 C49 C50 119.7(4) . . ?
C62 C49 C48 120.0(4) . . ?
C62 C61 H61 120.5 . . ?
C62 C61 C60 119.1(5) . . ?
C60 C61 H61 120.5 . . ?
C49 C62 H62 119.3 . . ?
C61 C62 C49 121.4(4) . . ?
C61 C62 H62 119.3 . . ?
C50 C59 H59 119.3 . . ?
C50 C59 C60 121.4(4) . . ?
C60 C59 H59 119.3 . . ?
C61 C60 H60 120.1 . . ?
C59 C60 C61 119.9(4) . . ?
C59 C60 H60 120.1 . . ?
C54 C53 C52 123.4(4) . . ?
C58 C53 C54 116.8(5) . . ?
C58 C53 C52 119.8(4) . . ?
C53 C54 C48 118.3(4) . . ?
C55 C54 C53 121.1(4) . . ?
C55 C54 C48 120.6(4) . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(5) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0(5) . . ?
C57 C56 H56 120.0 . . ?
C53 C58 H58 119.3 . . ?
C57 C58 C53 121.4(5) . . ?
C57 C58 H58 119.3 . . ?
C56 C57 C58 120.2(5) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
Fe3 C52 H52 113.0 . . ?
C53 C52 Fe3 118.2(3) . . ?
C53 C52 H52 113.0 . . ?
C51 C52 Fe3 68.2(2) . . ?
C51 C52 C53 124.2(4) . . ?
C51 C52 H52 113.0 . . ?
C49 C48 C54 108.8(3) . . ?
C49 C48 H48 108.5 . . ?
C54 C48 H48 108.5 . . ?
N4 C48 C49 110.4(3) . . ?
N4 C48 C54 112.0(3) . . ?
N4 C48 H48 108.5 . . ?
C44 C35 C36 119.5(4) . . ?
C34 C35 C44 117.1(4) . . ?
C34 C35 C36 123.4(4) . . ?
Fe3 C51 H51 112.6 . . ?
C50 C51 Fe3 118.0(3) . . ?
C50 C51 H51 112.6 . . ?
C52 C51 Fe3 71.2(2) . . ?
C52 C51 C50 123.5(4) . . ?
C52 C51 H51 112.6 . . ?
C46 C47 H47 119.3 . . ?
C34 C47 H47 119.3 . . ?
C34 C47 C46 121.4(5) . . ?
C35 C44 H44 119.0 . . ?
C45 C44 C35 122.1(4) . . ?
C45 C44 H44 119.0 . . ?
C47 C46 H46 120.5 . . ?
C45 C46 C47 119.0(5) . . ?
C45 C46 H46 120.5 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C35 C34 C33 119.3(4) . . ?
C47 C34 C35 120.3(4) . . ?
C47 C34 C33 120.4(4) . . ?
C41 C40 H40 119.6 . . ?
C41 C40 C39 120.7(4) . . ?
C39 C40 H40 119.6 . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C38 120.6(4) . . ?
C43 C38 C39 117.6(4) . . ?
C43 C38 C37 119.1(4) . . ?
C39 C38 C37 123.2(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.5(5) . . ?
C42 C41 H41 120.2 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 C33 120.7(4) . . ?
C38 C39 C33 118.5(4) . . ?
Fe3 C37 H37 112.4 . . ?
C38 C37 Fe3 118.7(3) . . ?
C38 C37 H37 112.4 . . ?
C36 C37 Fe3 69.9(2) . . ?
C36 C37 C38 124.4(4) . . ?
C36 C37 H37 112.4 . . ?
C34 C33 H33 108.5 . . ?
C39 C33 C34 109.3(3) . . ?
C39 C33 H33 108.5 . . ?
N3 C33 C34 112.3(3) . . ?
N3 C33 C39 109.7(3) . . ?
N3 C33 H33 108.5 . . ?
Fe3 C36 H36 113.2 . . ?
C35 C36 Fe3 116.6(3) . . ?
C35 C36 H36 113.2 . . ?
C37 C36 Fe3 69.7(2) . . ?
C37 C36 C35 124.0(4) . . ?
C37 C36 H36 113.2 . . ?
Fe3 C64 H64 134.2 . . ?
C63 C64 Fe3 70.9(2) . . ?
C63 C64 H64 122.9 . . ?
C63 C64 N4 114.3(4) . . ?
N4 C64 Fe3 64.6(2) . . ?
N4 C64 H64 122.9 . . ?
Fe3 C63 H63 134.4 . . ?
C64 C63 Fe3 71.2(2) . . ?
C64 C63 H63 122.2 . . ?
N3 C63 Fe3 65.0(2) . . ?
N3 C63 C64 115.7(4) . . ?
N3 C63 H63 122.2 . . ?
Fe3 N4 Fe2 82.04(13) . . ?
C48 N4 Fe2 129.9(3) . . ?
C48 N4 Fe3 121.8(3) . . ?
C64 N4 Fe2 111.3(3) . . ?
C64 N4 Fe3 76.0(2) . . ?
C64 N4 C48 116.8(3) . . ?
Fe1 N1 Fe2 81.93(13) . . ?
C31 N1 Fe1 75.1(2) . . ?
C31 N1 Fe2 111.3(3) . . ?
C31 N1 C1 116.6(3) . . ?
C1 N1 Fe1 121.8(3) . . ?
C1 N1 Fe2 130.4(3) . . ?
Fe3 N3 Fe2 81.73(13) . . ?
C33 N3 Fe2 131.5(3) . . ?
C33 N3 Fe3 121.5(2) . . ?
C63 N3 Fe2 110.7(3) . . ?
C63 N3 Fe3 75.9(2) . . ?
C63 N3 C33 115.9(3) . . ?
Fe1 N2 Fe2 82.36(13) . . ?
C32 N2 Fe1 75.1(2) . . ?
C32 N2 Fe2 111.5(3) . . ?
C32 N2 C16 116.4(3) . . ?
C16 N2 Fe1 121.5(3) . . ?
C16 N2 Fe2 130.3(3) . . ?
Fe1 C20 H20 112.3 . . ?
C21 C20 Fe1 117.5(3) . . ?
C21 C20 H20 112.3 . . ?
C19 C20 Fe1 71.2(2) . . ?
C19 C20 C21 124.9(4) . . ?
C19 C20 H20 112.3 . . ?
Fe1 C19 H19 113.2 . . ?
C18 C19 Fe1 118.2(3) . . ?
C18 C19 H19 113.2 . . ?
C20 C19 Fe1 68.6(2) . . ?
C20 C19 C18 123.1(4) . . ?
C20 C19 H19 113.2 . . ?
C17 C16 H16 108.7 . . ?
C22 C16 C17 108.4(4) . . ?
C22 C16 H16 108.7 . . ?
N2 C16 C17 112.6(3) . . ?
N2 C16 C22 109.6(3) . . ?
N2 C16 H16 108.7 . . ?
C69 C69 H69A 104.5 2 . ?
C69 C69 H69B 104.5 2 . ?
H69A C69 H69B 105.7 . . ?
C70 C69 C69 131.0(16) . 2 ?
C70 C69 H69A 104.5 . . ?
C70 C69 H69B 104.5 . . ?
C69 C70 H70A 104.6 . . ?
C69 C70 H70B 104.6 . . ?
C69 C70 C71 130.6(17) . . ?
H70A C70 H70B 105.7 . . ?
C71 C70 H70A 104.6 . . ?
C71 C70 H70B 104.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H66A C66 H66B 108.7 . . ?
C67 C66 H66A 110.6 . . ?
C67 C66 H66B 110.6 . . ?
O1 C66 H66A 110.6 . . ?
O1 C66 H66B 110.6 . . ?
O1 C66 C67 105.6(16) . . ?
C66 C67 H67A 111.3 . . ?
C66 C67 H67B 111.3 . . ?
H67A C67 H67B 109.2 . . ?
C68 C67 C66 102.5(17) . . ?
C68 C67 H67A 111.3 . . ?
C68 C67 H67B 111.3 . . ?
C67 C68 H68A 111.4 . . ?
C67 C68 H68B 111.4 . . ?
C67 C68 C65 102.0(14) . . ?
H68A C68 H68B 109.2 . . ?
C65 C68 H68A 111.4 . . ?
C65 C68 H68B 111.4 . . ?
C68 C65 H65A 109.0 . . ?
C68 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
O1 C65 C68 113.0(19) . . ?
O1 C65 H65A 109.0 . . ?
O1 C65 H65B 109.0 . . ?
C65 O1 C66 109(2) . . ?

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
Fe1 C4 C3 C2 -41.5(5) . . . . ?
Fe1 C4 C3 C12 140.6(3) . . . . ?
Fe1 C4 C5 C6 109.1(4) . . . . ?
Fe1 C31 C32 N2 49.0(3) . . . . ?
Fe1 C31 N1 Fe2 -74.96(18) . . . . ?
Fe1 C31 N1 C1 118.5(3) . . . . ?
Fe1 C32 N2 Fe2 75.37(19) . . . . ?
Fe1 C32 N2 C16 -118.2(3) . . . . ?
Fe1 N2 C16 C17 -59.6(4) . . . . ?
Fe1 N2 C16 C22 61.1(4) . . . . ?
Fe1 C20 C19 C18 -110.6(4) . . . . ?
Fe2 N2 C16 C17 -168.0(3) . . . . ?
Fe2 N2 C16 C22 -47.3(5) . . . . ?
Fe3 C52 C51 C50 -111.7(4) . . . . ?
Fe3 C37 C36 C35 -109.1(4) . . . . ?
Fe3 C64 C63 N3 48.8(3) . . . . ?
Fe3 C64 N4 Fe2 -75.51(18) . . . . ?
Fe3 C64 N4 C48 118.9(3) . . . . ?
Fe3 C63 N3 Fe2 75.34(18) . . . . ?
Fe3 C63 N3 C33 -118.5(3) . . . . ?
C17 C18 C27 C28 -0.4(7) . . . . ?
C17 C18 C19 Fe1 -42.8(5) . . . . ?
C17 C18 C19 C20 38.9(7) . . . . ?
C7 C6 C5 Fe1 42.8(6) . . . . ?
C7 C6 C5 C4 -39.6(7) . . . . ?
C7 C8 C9 C10 1.4(8) . . . . ?
C7 C1 N1 Fe1 56.3(4) . . . . ?
C7 C1 N1 Fe2 164.4(3) . . . . ?
C7 C1 N1 C31 -32.1(5) . . . . ?
C18 C17 C30 C29 0.1(6) . . . . ?
C18 C17 C16 C22 -71.7(5) . . . . ?
C18 C17 C16 N2 49.7(5) . . . . ?
C4 C3 C2 C15 -177.6(4) . . . . ?
C4 C3 C2 C1 0.2(6) . . . . ?
C4 C3 C12 C13 177.5(4) . . . . ?
C11 C6 C5 Fe1 -138.1(4) . . . . ?
C11 C6 C5 C4 139.5(5) . . . . ?
C28 C29 C30 C17 -1.3(7) . . . . ?
C29 C28 C27 C18 -0.8(7) . . . . ?
C30 C17 C18 C27 0.7(6) . . . . ?
C30 C17 C18 C19 -177.4(4) . . . . ?
C30 C17 C16 C22 109.2(5) . . . . ?
C30 C17 C16 N2 -129.4(4) . . . . ?
C6 C7 C8 C9 -4.0(8) . . . . ?
C6 C7 C1 C2 68.3(5) . . . . ?
C6 C7 C1 N1 -53.2(5) . . . . ?
C6 C11 C10 C9 -2.1(8) . . . . ?
C8 C7 C6 C11 3.5(7) . . . . ?
C8 C7 C6 C5 -177.4(4) . . . . ?
C8 C7 C1 C2 -113.1(5) . . . . ?
C8 C7 C1 N1 125.4(4) . . . . ?
C8 C9 C10 C11 1.7(8) . . . . ?
C27 C18 C19 Fe1 139.1(4) . . . . ?
C27 C18 C19 C20 -139.2(5) . . . . ?
C27 C28 C29 C30 1.7(7) . . . . ?
C10 C11 C6 C7 -0.5(7) . . . . ?
C10 C11 C6 C5 -179.7(5) . . . . ?
C3 C4 C5 Fe1 -111.5(4) . . . . ?
C3 C4 C5 C6 -2.4(7) . . . . ?
C3 C2 C15 C14 0.2(6) . . . . ?
C3 C2 C1 C7 -69.2(5) . . . . ?
C3 C2 C1 N1 53.5(5) . . . . ?
C2 C3 C12 C13 -0.5(6) . . . . ?
C2 C15 C14 C13 -0.6(6) . . . . ?
C2 C1 N1 Fe1 -65.2(4) . . . . ?
C2 C1 N1 Fe2 42.9(5) . . . . ?
C2 C1 N1 C31 -153.7(4) . . . . ?
C31 C32 N2 Fe1 -51.7(3) . . . . ?
C31 C32 N2 Fe2 23.6(5) . . . . ?
C31 C32 N2 C16 -169.9(4) . . . . ?
C15 C2 C1 C7 108.6(4) . . . . ?
C15 C2 C1 N1 -128.7(4) . . . . ?
C15 C14 C13 C12 0.3(6) . . . . ?
C32 C31 N1 Fe1 53.2(3) . . . . ?
C32 C31 N1 Fe2 -21.8(5) . . . . ?
C32 C31 N1 C1 171.6(4) . . . . ?
C32 N2 C16 C17 28.6(5) . . . . ?
C32 N2 C16 C22 149.3(4) . . . . ?
C1 C7 C6 C11 -177.9(4) . . . . ?
C1 C7 C6 C5 1.2(7) . . . . ?
C1 C7 C8 C9 177.4(5) . . . . ?
C1 C2 C15 C14 -177.5(4) . . . . ?
C5 C4 C3 C2 42.2(6) . . . . ?
C5 C4 C3 C12 -135.7(4) . . . . ?
C14 C13 C12 C3 0.2(6) . . . . ?
C23 C24 C25 C26 2.3(8) . . . . ?
C23 C22 C16 C17 -110.0(5) . . . . ?
C23 C22 C16 N2 126.7(4) . . . . ?
C24 C23 C22 C21 -2.2(7) . . . . ?
C24 C23 C22 C16 175.1(4) . . . . ?
C26 C21 C22 C23 2.4(7) . . . . ?
C26 C21 C22 C16 -175.0(4) . . . . ?
C26 C21 C20 Fe1 -140.0(4) . . . . ?
C26 C21 C20 C19 134.6(5) . . . . ?
C12 C3 C2 C15 0.3(6) . . . . ?
C12 C3 C2 C1 178.1(4) . . . . ?
C21 C26 C25 C24 -2.1(8) . . . . ?
C21 C22 C16 C17 67.3(5) . . . . ?
C21 C22 C16 N2 -55.9(5) . . . . ?
C21 C20 C19 Fe1 110.9(4) . . . . ?
C21 C20 C19 C18 0.4(7) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C22 C21 C20 Fe1 42.2(6) . . . . ?
C22 C21 C20 C19 -43.2(7) . . . . ?
C25 C26 C21 C22 -0.2(7) . . . . ?
C25 C26 C21 C20 -178.1(5) . . . . ?
C50 C49 C62 C61 -1.0(7) . . . . ?
C50 C49 C48 C54 -71.7(5) . . . . ?
C50 C49 C48 N4 51.6(5) . . . . ?
C50 C59 C60 C61 0.8(7) . . . . ?
C49 C50 C59 C60 -2.5(7) . . . . ?
C49 C50 C51 Fe3 -44.1(6) . . . . ?
C49 C50 C51 C52 41.0(6) . . . . ?
C49 C48 N4 Fe2 47.5(5) . . . . ?
C49 C48 N4 Fe3 -60.4(4) . . . . ?
C49 C48 N4 C64 -150.1(4) . . . . ?
C62 C49 C48 C54 103.9(5) . . . . ?
C62 C49 C48 N4 -132.9(4) . . . . ?
C62 C61 C60 C59 0.9(8) . . . . ?
C59 C50 C49 C62 2.6(7) . . . . ?
C59 C50 C49 C48 178.2(4) . . . . ?
C59 C50 C51 Fe3 139.5(4) . . . . ?
C59 C50 C51 C52 -135.4(4) . . . . ?
C60 C61 C62 C49 -0.8(7) . . . . ?
C53 C54 C55 C56 -0.6(8) . . . . ?
C53 C54 C48 C49 68.5(5) . . . . ?
C53 C54 C48 N4 -53.8(5) . . . . ?
C53 C58 C57 C56 -0.1(9) . . . . ?
C53 C52 C51 Fe3 110.1(4) . . . . ?
C53 C52 C51 C50 -1.5(7) . . . . ?
C54 C53 C58 C57 -2.4(7) . . . . ?
C54 C53 C52 Fe3 40.7(6) . . . . ?
C54 C53 C52 C51 -40.9(7) . . . . ?
C54 C55 C56 C57 -2.1(8) . . . . ?
C54 C48 N4 Fe2 168.9(3) . . . . ?
C54 C48 N4 Fe3 61.1(4) . . . . ?
C54 C48 N4 C64 -28.7(5) . . . . ?
C55 C54 C48 C49 -112.6(5) . . . . ?
C55 C54 C48 N4 125.0(4) . . . . ?
C55 C56 C57 C58 2.4(9) . . . . ?
C58 C53 C54 C55 2.8(7) . . . . ?
C58 C53 C54 C48 -178.4(4) . . . . ?
C58 C53 C52 Fe3 -139.5(4) . . . . ?
C58 C53 C52 C51 138.9(5) . . . . ?
C52 C53 C54 C55 -177.4(4) . . . . ?
C52 C53 C54 C48 1.4(7) . . . . ?
C52 C53 C58 C57 177.8(5) . . . . ?
C48 C49 C62 C61 -176.6(4) . . . . ?
C48 C54 C55 C56 -179.4(5) . . . . ?
C35 C44 C45 C46 0.9(7) . . . . ?
C35 C34 C33 C39 -71.4(5) . . . . ?
C35 C34 C33 N3 50.6(5) . . . . ?
C51 C50 C49 C62 -173.8(4) . . . . ?
C51 C50 C49 C48 1.8(6) . . . . ?
C51 C50 C59 C60 174.0(4) . . . . ?
C47 C46 C45 C44 0.0(7) . . . . ?
C47 C34 C33 C39 110.0(4) . . . . ?
C47 C34 C33 N3 -128.0(4) . . . . ?
C44 C35 C34 C47 1.8(6) . . . . ?
C44 C35 C34 C33 -176.8(4) . . . . ?
C44 C35 C36 Fe3 134.4(4) . . . . ?
C44 C35 C36 C37 -143.1(4) . . . . ?
C46 C47 C34 C35 -1.1(7) . . . . ?
C46 C47 C34 C33 177.5(4) . . . . ?
C34 C35 C44 C45 -1.7(6) . . . . ?
C34 C35 C36 Fe3 -45.6(5) . . . . ?
C34 C35 C36 C37 36.9(6) . . . . ?
C34 C47 C46 C45 0.1(7) . . . . ?
C34 C33 N3 Fe2 -165.4(3) . . . . ?
C34 C33 N3 Fe3 -57.0(4) . . . . ?
C34 C33 N3 C63 31.9(5) . . . . ?
C40 C39 C33 C34 -107.3(5) . . . . ?
C40 C39 C33 N3 129.1(4) . . . . ?
C43 C38 C39 C40 -0.2(6) . . . . ?
C43 C38 C39 C33 -176.0(4) . . . . ?
C43 C38 C37 Fe3 -141.4(3) . . . . ?
C43 C38 C37 C36 134.4(4) . . . . ?
C43 C42 C41 C40 0.5(8) . . . . ?
C38 C43 C42 C41 -2.1(7) . . . . ?
C38 C39 C33 C34 68.5(5) . . . . ?
C38 C39 C33 N3 -55.0(5) . . . . ?
C38 C37 C36 Fe3 111.6(4) . . . . ?
C38 C37 C36 C35 2.5(6) . . . . ?
C42 C43 C38 C39 1.9(6) . . . . ?
C42 C43 C38 C37 -175.6(4) . . . . ?
C41 C40 C39 C38 -1.4(7) . . . . ?
C41 C40 C39 C33 174.3(4) . . . . ?
C39 C40 C41 C42 1.3(7) . . . . ?
C39 C38 C37 Fe3 41.2(6) . . . . ?
C39 C38 C37 C36 -43.0(6) . . . . ?
C39 C33 N3 Fe2 -43.6(5) . . . . ?
C39 C33 N3 Fe3 64.8(4) . . . . ?
C39 C33 N3 C63 153.7(3) . . . . ?
C37 C38 C39 C40 177.2(4) . . . . ?
C37 C38 C39 C33 1.4(6) . . . . ?
C36 C35 C44 C45 178.3(4) . . . . ?
C36 C35 C34 C47 -178.2(4) . . . . ?
C36 C35 C34 C33 3.2(6) . . . . ?
C64 C63 N3 Fe2 23.6(4) . . . . ?
C64 C63 N3 Fe3 -51.8(3) . . . . ?
C64 C63 N3 C33 -170.2(4) . . . . ?
C63 C64 N4 Fe2 -23.2(4) . . . . ?
C63 C64 N4 Fe3 52.3(3) . . . . ?
C63 C64 N4 C48 171.2(3) . . . . ?
N4 C64 C63 Fe3 -49.1(3) . . . . ?
N4 C64 C63 N3 -0.4(5) . . . . ?
N1 C31 C32 Fe1 -50.0(3) . . . . ?
N1 C31 C32 N2 -1.0(6) . . . . ?
C20 C21 C22 C23 -179.8(4) . . . . ?
C20 C21 C22 C16 2.8(7) . . . . ?
C19 C18 C27 C28 177.8(4) . . . . ?
C16 C17 C18 C27 -178.5(4) . . . . ?
C16 C17 C18 C19 3.4(6) . . . . ?
C16 C17 C30 C29 179.3(4) . . . . ?
C69 C69 C70 C71 167.3(17) 2 . . . ?
C66 C67 C68 C65 -4(2) . . . . ?
C67 C66 O1 C65 -29(3) . . . . ?
C67 C68 C65 O1 -15(2) . . . . ?
C68 C65 O1 C66 28(2) . . . . ?
O1 C66 C67 C68 17(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1045326'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '4(C64 H48 Fe N4), 3(C4 H8 O), C6 H14'
_chemical_formula_sum            'C274 H230 Fe4 N16 O3'
_chemical_formula_weight         4018.13
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40N2FeO
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   26.9704(3)
_cell_length_b                   17.93806(19)
_cell_length_c                   21.5915(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10445.89(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34188
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.1060
_cell_measurement_theta_min      3.1480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4228
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            114073
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.719
_diffrn_reflns_theta_min         2.886
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -95.00  -59.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467  179.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   20.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467  -99.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4154    0.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
  4 omega  -21.00   41.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4154  -77.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467   38.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   20.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467  -99.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega  -76.00  -51.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467  120.0000  111.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  -94.00    4.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467  -38.0000  -60.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0123854000
_diffrn_orient_matrix_UB_12      -0.0321962000
_diffrn_orient_matrix_UB_13      0.0111648000
_diffrn_orient_matrix_UB_21      -0.0073293000
_diffrn_orient_matrix_UB_22      0.0090058000
_diffrn_orient_matrix_UB_23      0.0306549000
_diffrn_orient_matrix_UB_31      -0.0220088000
_diffrn_orient_matrix_UB_32      -0.0211032000
_diffrn_orient_matrix_UB_33      -0.0039202000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.875
_reflns_number_gt                25925
_reflns_number_total             29546
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 10777 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1389
_refine_ls_number_reflns         29546
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+3.9371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1259
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C65, N5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C131) \\sim Ueq, Uanis(C141) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
4. Others
 Fixed Sof: C129(0.5) H12A(0.5) H12B(0.5) C130(0.5) H13P(0.5) H13Q(0.5)
 C131(0.5) H13R(0.5) H13S(0.5) C132(0.5) H13T(0.5) H13U(0.5) O1(0.5) C139(0.5)
 H13A(0.5) H13B(0.5) C140(0.5) H14A(0.5) H14B(0.5) C141(0.5) H14C(0.5)
 H14D(0.5) C142(0.5) H14E(0.5) H14F(0.5) H14G(0.5) C137(0.5) H13C(0.5)
 H13D(0.5) H13E(0.5) C138(0.5) H13F(0.5) H13G(0.5)
5.a Ternary CH refined with riding coordinates:
 C97(H97), C65(H65), C112(H112), C80(H80), C48(H48), C33(H33), C16(H16), C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C134(H13H,H13I), C135(H13J,H13K), C136(H13L,H13M), C133(H13N,H13O), C129(H12A,
 H12B), C130(H13P,H13Q), C131(H13R,H13S), C132(H13T,H13U), C139(H13A,H13B),
 C140(H14A,H14B), C141(H14C,H14D), C138(H13F,H13G)
5.c Aromatic/amide H refined with riding coordinates:
 C104(H104), C105(H105), C107(H107), C111(H111), C110(H110), C106(H106),
 C73(H73), C101(H101), C74(H74), C100(H100), C108(H108), C109(H109), C75(H75),
 C123(H123), C124(H124), C126(H126), C125(H125), C116(H116), C76(H76),
 C115(H115), C77(H77), C79(H79), C69(H69), C78(H78), C68(H68), C41(H41),
 C55(H55), C40(H40), C58(H58), C72(H72), C43(H43), C42(H42), C57(H57), C56(H56),
  C122(H122), C119(H119), C121(H121), C120(H120), C87(H87), C88(H88), C90(H90),
 C89(H89), C127(H127), C128(H128), C96(H96), C95(H95), C83(H83), C91(H91),
 C92(H92), C84(H84), C94(H94), C93(H93), C62(H62), C28(H28), C60(H60), C59(H59),
  C29(H29), C30(H30), C27(H27), C31(H31), C32(H32), C64(H64), C63(H63),
 C20(H20), C23(H23), C26(H26), C19(H19), C8(H8), C9(H9), C11(H11), C15(H15),
 C5(H5), C4(H4), C13(H13), C12(H12), C14(H14), C10(H10), C47(H47), C46(H46),
 C44(H44), C45(H45), C36(H36), C37(H37), C24(H24), C25(H25), C61(H61), C51(H51),
  C52(H52)
5.d Idealised Me refined as rotating group:
 C142(H14E,H14F,H14G), C137(H13C,H13D,H13E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.09413(2) 0.01020(2) 0.57085(2) 0.01523(8) Uani 1 1 d . . . A 4
Fe2 Fe 0.18765(2) 0.52751(2) 0.53088(2) 0.02112(10) Uani 1 1 d . . . B 4
C103 C 0.13274(16) 0.5393(2) 0.67185(19) 0.0348(8) Uani 1 1 d . . . B 4
C97 C 0.16862(14) 0.47391(19) 0.66673(18) 0.0299(7) Uani 1 1 d . . . B 4
H97 H 0.2005 0.4916 0.6829 0.036 Uiso 1 1 calc R . . B 4
C102 C 0.08332(17) 0.5311(3) 0.6503(2) 0.0450(11) Uani 1 1 d . . . B 4
C104 C 0.14834(19) 0.6071(2) 0.6935(2) 0.0442(10) Uani 1 1 d . . . B 4
H104 H 0.1802 0.6117 0.7095 0.053 Uiso 1 1 calc R . . B 4
C98 C 0.15360(15) 0.4088(2) 0.7070(2) 0.0358(9) Uani 1 1 d . . . B 4
C105 C 0.1172(2) 0.6698(2) 0.6921(2) 0.0547(14) Uani 1 1 d . . . B 4
H105 H 0.1284 0.7155 0.7069 0.066 Uiso 1 1 calc R . . B 4
C107 C 0.0531(2) 0.5946(3) 0.6483(3) 0.0586(14) Uani 1 1 d . . . B 4
H107 H 0.0210 0.5907 0.6329 0.070 Uiso 1 1 calc R . . B 4
C111 C 0.18529(18) 0.3866(3) 0.7546(2) 0.0476(11) Uani 1 1 d . . . B 4
H111 H 0.2140 0.4136 0.7625 0.057 Uiso 1 1 calc R . . B 4
C110 C 0.1743(2) 0.3246(3) 0.7902(3) 0.0678(17) Uani 1 1 d . . . B 4
H110 H 0.1959 0.3098 0.8214 0.081 Uiso 1 1 calc R . . B 4
C106 C 0.0702(2) 0.6628(3) 0.6687(3) 0.0581(14) Uani 1 1 d . . . B 4
H106 H 0.0496 0.7043 0.6665 0.070 Uiso 1 1 calc R . . B 4
C71 C 0.09294(13) 0.5041(2) 0.4217(2) 0.0363(9) Uani 1 1 d . . . B 4
C99 C 0.10994(18) 0.3692(2) 0.6965(2) 0.0474(12) Uani 1 1 d . . . B 4
C73 C 0.08237(16) 0.3775(3) 0.4541(3) 0.0496(12) Uani 1 1 d . . . B 4
H73 H 0.0815 0.3422 0.4856 0.059 Uiso 1 1 calc R . . B 4
C70 C 0.07916(18) 0.4853(3) 0.3614(2) 0.0465(11) Uani 1 1 d . . . B 4
C101 C 0.06104(17) 0.4595(3) 0.6312(3) 0.0545(13) Uani 1 1 d . . . B 4
H101 H 0.0362 0.4622 0.6015 0.065 Uiso 1 1 calc R . . B 4
C74 C 0.0736(2) 0.3569(3) 0.3943(3) 0.0609(15) Uani 1 1 d . . . B 4
H74 H 0.0693 0.3068 0.3845 0.073 Uiso 1 1 calc R . . B 4
C100 C 0.07235(17) 0.3915(3) 0.6515(3) 0.0538(13) Uani 1 1 d . . . B 4
H100 H 0.0537 0.3529 0.6348 0.065 Uiso 1 1 calc R . . B 4
C108 C 0.1006(2) 0.3057(2) 0.7327(3) 0.0604(16) Uani 1 1 d . . . B 4
H108 H 0.0726 0.2771 0.7247 0.072 Uiso 1 1 calc R . . B 4
C109 C 0.1318(2) 0.2850(3) 0.7795(3) 0.0697(18) Uani 1 1 d . . . B 4
H109 H 0.1242 0.2440 0.8041 0.084 Uiso 1 1 calc R . . B 4
C75 C 0.0710(2) 0.4101(3) 0.3482(3) 0.0601(15) Uani 1 1 d . . . B 4
H75 H 0.0637 0.3957 0.3078 0.072 Uiso 1 1 calc R . . B 4
C113 C 0.25568(13) 0.35518(19) 0.40980(17) 0.0270(7) Uani 1 1 d . . . B 4
C114 C 0.30383(13) 0.3521(2) 0.43497(18) 0.0282(7) Uani 1 1 d . . . B 4
C123 C 0.33165(16) 0.2862(2) 0.4264(2) 0.0388(10) Uani 1 1 d . . . B 4
H123 H 0.3629 0.2825 0.4442 0.047 Uiso 1 1 calc R . . B 4
C124 C 0.3137(2) 0.2275(3) 0.3924(3) 0.0533(13) Uani 1 1 d . . . B 4
H124 H 0.3328 0.1848 0.3871 0.064 Uiso 1 1 calc R . . B 4
C126 C 0.23814(17) 0.2949(2) 0.3751(2) 0.0385(9) Uani 1 1 d . . . B 4
H126 H 0.2066 0.2969 0.3579 0.046 Uiso 1 1 calc R . . B 4
C125 C 0.2673(2) 0.2324(3) 0.3662(3) 0.0554(13) Uani 1 1 d . . . B 4
H125 H 0.2554 0.1932 0.3422 0.066 Uiso 1 1 calc R . . B 4
C116 C 0.32072(13) 0.4876(2) 0.45683(18) 0.0295(8) Uani 1 1 d . . . B 4
H116 H 0.3389 0.5201 0.4816 0.035 Uiso 1 1 calc R . . B 4
C66 C 0.06137(13) 0.6328(2) 0.4323(2) 0.0317(8) Uani 1 1 d . . . B 4
C76 C 0.04132(16) 0.6625(2) 0.4863(2) 0.0409(9) Uani 1 1 d . . . B 4
H76 H 0.0562 0.6523 0.5242 0.049 Uiso 1 1 calc R . . B 4
C115 C 0.32748(13) 0.4139(2) 0.46737(18) 0.0307(8) Uani 1 1 d . . . B 4
H115 H 0.3496 0.4014 0.4987 0.037 Uiso 1 1 calc R . . B 4
C67 C 0.03830(18) 0.6463(2) 0.3761(2) 0.0429(10) Uani 1 1 d . . . B 4
C77 C -0.00066(16) 0.7071(3) 0.4843(2) 0.0497(12) Uani 1 1 d . . . B 4
H77 H -0.0136 0.7272 0.5206 0.060 Uiso 1 1 calc R . . B 4
C79 C -0.00398(19) 0.6921(3) 0.3746(3) 0.0542(13) Uani 1 1 d . . . B 4
H79 H -0.0192 0.7028 0.3370 0.065 Uiso 1 1 calc R . . B 4
C69 C 0.0707(2) 0.5400(3) 0.3115(3) 0.0578(13) Uani 1 1 d . . . B 4
H69 H 0.0784 0.5248 0.2715 0.069 Uiso 1 1 calc R . . B 4
C78 C -0.02280(19) 0.7212(3) 0.4286(3) 0.0552(13) Uani 1 1 d . . . B 4
H78 H -0.0510 0.7509 0.4272 0.066 Uiso 1 1 calc R . . B 4
C68 C 0.0529(2) 0.6093(3) 0.3178(2) 0.0568(13) Uani 1 1 d . . . B 4
H68 H 0.0495 0.6371 0.2817 0.068 Uiso 1 1 calc R . . B 4
C39 C 0.22240(11) 0.13740(17) 0.63264(15) 0.0192(6) Uani 1 1 d . . . A 4
C41 C 0.27099(13) 0.24751(19) 0.65773(19) 0.0301(8) Uani 1 1 d . . . A 4
H41 H 0.2787 0.2858 0.6851 0.036 Uiso 1 1 calc R . . A 4
C55 C -0.01909(12) 0.21873(19) 0.45795(16) 0.0236(6) Uani 1 1 d . . . A 4
H55 H -0.0035 0.2005 0.4226 0.028 Uiso 1 1 calc R . . A 4
C38 C 0.24845(12) 0.12983(18) 0.57688(16) 0.0242(6) Uani 1 1 d . . . A 4
C40 C 0.23395(12) 0.19650(18) 0.67207(16) 0.0231(6) Uani 1 1 d . . . A 4
H40 H 0.2164 0.2019 0.7089 0.028 Uiso 1 1 calc R . . A 4
C58 C -0.06514(13) 0.2745(2) 0.56199(18) 0.0299(8) Uani 1 1 d . . . A 4
H58 H -0.0803 0.2942 0.5970 0.036 Uiso 1 1 calc R . . A 4
C72 C 0.09270(15) 0.4522(2) 0.4675(2) 0.0420(10) Uani 1 1 d . . . B 4
H72 H 0.0994 0.4665 0.5080 0.050 Uiso 1 1 calc R . . B 4
C43 C 0.28468(13) 0.1836(2) 0.56199(18) 0.0311(8) Uani 1 1 d . . . A 4
H43 H 0.3011 0.1804 0.5242 0.037 Uiso 1 1 calc R . . A 4
C42 C 0.29634(14) 0.2405(2) 0.6021(2) 0.0333(8) Uani 1 1 d . . . A 4
H42 H 0.3212 0.2744 0.5919 0.040 Uiso 1 1 calc R . . A 4
C65 C 0.10888(14) 0.5850(2) 0.43060(19) 0.0323(8) Uani 1 1 d . U . B 4
H65 H 0.1275 0.5996 0.3935 0.039 Uiso 1 1 calc R . . B 4
C57 C -0.06256(13) 0.3176(2) 0.5088(2) 0.0331(8) Uani 1 1 d . . . A 4
H57 H -0.0759 0.3654 0.5082 0.040 Uiso 1 1 calc R . . A 4
C56 C -0.03993(13) 0.2889(2) 0.45672(18) 0.0291(7) Uani 1 1 d . . . A 4
H56 H -0.0387 0.3170 0.4206 0.035 Uiso 1 1 calc R . . A 4
C54 C -0.02082(11) 0.17442(17) 0.51099(15) 0.0196(6) Uani 1 1 d . . . A 4
C53 C -0.04536(12) 0.20153(18) 0.56452(16) 0.0239(6) Uani 1 1 d . . . A 4
C117 C 0.28838(13) 0.52142(18) 0.41129(17) 0.0243(7) Uani 1 1 d . . . B 4
C118 C 0.24300(13) 0.49093(18) 0.39117(16) 0.0236(6) Uani 1 1 d . . . B 4
C122 C 0.30395(14) 0.58891(19) 0.38400(18) 0.0294(8) Uani 1 1 d . . . B 4
H122 H 0.3330 0.6113 0.3978 0.035 Uiso 1 1 calc R . . B 4
C119 C 0.21698(14) 0.5253(2) 0.34349(17) 0.0288(7) Uani 1 1 d . . . B 4
H119 H 0.1875 0.5041 0.3297 0.035 Uiso 1 1 calc R . . B 4
C121 C 0.27702(16) 0.6226(2) 0.33712(18) 0.0343(8) Uani 1 1 d . . . B 4
H121 H 0.2880 0.6671 0.3199 0.041 Uiso 1 1 calc R . . B 4
C120 C 0.23388(16) 0.5900(2) 0.31600(18) 0.0352(8) Uani 1 1 d . . . B 4
H120 H 0.2163 0.6115 0.2835 0.042 Uiso 1 1 calc R . . B 4
C112 C 0.22227(12) 0.42126(18) 0.42135(16) 0.0232(6) Uani 1 1 d . . . B 4
H112 H 0.1906 0.4105 0.4009 0.028 Uiso 1 1 calc R . . B 4
C86 C 0.29615(11) 0.69892(16) 0.57492(17) 0.0216(6) Uani 1 1 d . . . B 4
C85 C 0.32419(12) 0.74292(18) 0.61645(18) 0.0249(7) Uani 1 1 d . . . B 4
C87 C 0.30309(12) 0.70719(19) 0.51157(17) 0.0264(7) Uani 1 1 d . . . B 4
H87 H 0.2855 0.6769 0.4843 0.032 Uiso 1 1 calc R . . B 4
C88 C 0.33600(14) 0.7602(2) 0.48821(19) 0.0326(8) Uani 1 1 d . . . B 4
H88 H 0.3404 0.7650 0.4457 0.039 Uiso 1 1 calc R . . B 4
C90 C 0.35634(13) 0.79752(19) 0.59188(19) 0.0295(8) Uani 1 1 d . . . B 4
H90 H 0.3739 0.8285 0.6186 0.035 Uiso 1 1 calc R . . B 4
C89 C 0.36207(13) 0.8056(2) 0.5286(2) 0.0354(8) Uani 1 1 d . . . B 4
H89 H 0.3835 0.8416 0.5130 0.042 Uiso 1 1 calc R . . B 4
C127 C 0.19015(12) 0.38723(19) 0.58460(18) 0.0275(7) Uani 1 1 d . . . B 4
H127 H 0.1886 0.3483 0.6130 0.033 Uiso 1 1 calc R . . B 4
C128 C 0.20635(12) 0.37578(17) 0.52420(18) 0.0261(7) Uani 1 1 d . . . B 4
H128 H 0.2136 0.3281 0.5099 0.031 Uiso 1 1 calc R . . B 4
C96 C 0.19332(12) 0.67985(18) 0.5354(2) 0.0290(7) Uani 1 1 d . . . B 4
H96 H 0.2006 0.7284 0.5474 0.035 Uiso 1 1 calc R . . B 4
C95 C 0.15436(14) 0.6652(2) 0.4947(2) 0.0342(8) Uani 1 1 d . . . B 4
H95 H 0.1372 0.7039 0.4757 0.041 Uiso 1 1 calc R . . B 4
C83 C 0.31219(13) 0.6720(2) 0.71649(18) 0.0311(8) Uani 1 1 d . . . B 4
H83 H 0.3101 0.6775 0.7592 0.037 Uiso 1 1 calc R . . B 4
C91 C 0.32288(14) 0.5364(2) 0.7274(2) 0.0360(9) Uani 1 1 d . . . B 4
H91 H 0.3344 0.5447 0.7674 0.043 Uiso 1 1 calc R . . B 4
C92 C 0.32328(15) 0.4643(2) 0.7034(2) 0.0398(10) Uani 1 1 d . . . B 4
H92 H 0.3344 0.4246 0.7275 0.048 Uiso 1 1 calc R . . B 4
C84 C 0.32093(13) 0.7342(2) 0.68357(18) 0.0280(7) Uani 1 1 d . . . B 4
H84 H 0.3255 0.7774 0.7066 0.034 Uiso 1 1 calc R . . B 4
C80 C 0.25784(11) 0.64580(17) 0.60191(16) 0.0201(6) Uani 1 1 d . . . B 4
H80 H 0.2403 0.6734 0.6344 0.024 Uiso 1 1 calc R . . B 4
C82 C 0.30558(12) 0.5965(2) 0.69237(18) 0.0273(7) Uani 1 1 d . . . B 4
C94 C 0.28731(12) 0.51036(18) 0.60906(19) 0.0270(7) Uani 1 1 d . . . B 4
H94 H 0.2760 0.5013 0.5691 0.032 Uiso 1 1 calc R . . B 4
C93 C 0.30702(13) 0.4523(2) 0.6439(2) 0.0347(9) Uani 1 1 d . . . B 4
H93 H 0.3092 0.4048 0.6268 0.042 Uiso 1 1 calc R . . B 4
C81 C 0.28438(11) 0.58214(18) 0.63375(16) 0.0231(6) Uani 1 1 d . . . B 4
C17 C 0.03350(11) -0.14689(17) 0.70543(15) 0.0196(6) Uani 1 1 d . . . A 4
C62 C -0.02994(13) -0.02242(19) 0.48050(17) 0.0249(7) Uani 1 1 d . . . A 4
H62 H -0.0129 -0.0175 0.4433 0.030 Uiso 1 1 calc R . . A 4
C50 C -0.05391(11) 0.02796(18) 0.57986(16) 0.0224(6) Uani 1 1 d . . . A 4
C28 C -0.03875(13) -0.2541(2) 0.73215(18) 0.0283(7) Uani 1 1 d . . . A 4
H28 H -0.0623 -0.2906 0.7405 0.034 Uiso 1 1 calc R . . A 4
C60 C -0.08345(13) -0.0939(2) 0.54630(19) 0.0318(8) Uani 1 1 d . . . A 4
H60 H -0.1021 -0.1366 0.5538 0.038 Uiso 1 1 calc R . . A 4
C59 C -0.08142(12) -0.0380(2) 0.58983(18) 0.0271(7) Uani 1 1 d . . . A 4
H59 H -0.0986 -0.0438 0.6268 0.033 Uiso 1 1 calc R . . A 4
C29 C -0.04225(13) -0.2112(2) 0.67859(18) 0.0280(7) Uani 1 1 d . . . A 4
H29 H -0.0689 -0.2179 0.6518 0.034 Uiso 1 1 calc R . . A 4
C30 C -0.00614(12) -0.15864(18) 0.66510(16) 0.0225(6) Uani 1 1 d . . . A 4
H30 H -0.0084 -0.1309 0.6288 0.027 Uiso 1 1 calc R . . A 4
C18 C 0.03567(12) -0.18678(18) 0.76161(15) 0.0208(6) Uani 1 1 d . . . A 4
C49 C -0.02707(11) 0.03468(16) 0.52435(15) 0.0195(6) Uani 1 1 d . . . A 4
C27 C 0.00004(13) -0.24205(19) 0.77281(16) 0.0252(7) Uani 1 1 d . . . A 4
H27 H 0.0025 -0.2712 0.8083 0.030 Uiso 1 1 calc R . . A 4
C48 C 0.00645(11) 0.10052(17) 0.51059(14) 0.0175(6) Uani 1 1 d . . . A 4
H48 H 0.0184 0.0934 0.4681 0.021 Uiso 1 1 calc R . . A 4
C31 C 0.09663(13) -0.13290(18) 0.52700(17) 0.0258(7) Uani 1 1 d . . . A 4
H31 H 0.0985 -0.1748 0.5018 0.031 Uiso 1 1 calc R . . A 4
C32 C 0.08879(13) -0.14007(19) 0.58970(16) 0.0248(7) Uani 1 1 d . . . A 4
H32 H 0.0887 -0.1869 0.6082 0.030 Uiso 1 1 calc R . . A 4
C64 C 0.07322(11) 0.16133(17) 0.56671(16) 0.0209(6) Uani 1 1 d . . . A 4
H64 H 0.0593 0.2073 0.5571 0.025 Uiso 1 1 calc R . . A 4
C33 C 0.18046(11) 0.08483(17) 0.65013(14) 0.0177(6) Uani 1 1 d . . . A 4
H33 H 0.1682 0.1008 0.6908 0.021 Uiso 1 1 calc R . . A 4
C63 C 0.11836(12) 0.15607(17) 0.59827(16) 0.0219(6) Uani 1 1 d . . . A 4
H63 H 0.1344 0.1984 0.6130 0.026 Uiso 1 1 calc R . . A 4
C22 C 0.06957(12) -0.02544(18) 0.73025(15) 0.0211(6) Uani 1 1 d . . . A 4
C20 C 0.09360(13) -0.1053(2) 0.82186(15) 0.0277(7) Uani 1 1 d . . . A 4
H20 H 0.1177 -0.1048 0.8526 0.033 Uiso 1 1 calc R . . A 4
C16 C 0.07520(11) -0.09392(17) 0.69040(14) 0.0175(6) Uani 1 1 d . . . A 4
H16 H 0.1058 -0.1185 0.7039 0.021 Uiso 1 1 calc R . . A 4
C23 C 0.05344(12) 0.04290(19) 0.70852(15) 0.0229(6) Uani 1 1 d . . . A 4
H23 H 0.0434 0.0473 0.6675 0.028 Uiso 1 1 calc R . . A 4
C26 C 0.08146(14) 0.0308(2) 0.83132(17) 0.0304(8) Uani 1 1 d . . . A 4
H26 H 0.0912 0.0271 0.8725 0.036 Uiso 1 1 calc R . . A 4
C21 C 0.08168(12) -0.0331(2) 0.79355(15) 0.0241(7) Uani 1 1 d . . . A 4
C19 C 0.07386(13) -0.1713(2) 0.80854(16) 0.0269(7) Uani 1 1 d . . . A 4
H19 H 0.0854 -0.2118 0.8312 0.032 Uiso 1 1 calc R . . A 4
C6 C 0.07944(13) 0.02892(19) 0.35184(17) 0.0244(7) Uani 1 1 d . . . A 4
C7 C 0.10291(13) 0.01553(18) 0.40837(15) 0.0233(6) Uani 1 1 d . . . A 4
C8 C 0.12945(13) 0.07207(19) 0.43651(16) 0.0264(7) Uani 1 1 d . . . A 4
H8 H 0.1461 0.0627 0.4734 0.032 Uiso 1 1 calc R . . A 4
C9 C 0.13154(14) 0.1431(2) 0.41028(18) 0.0310(8) Uani 1 1 d . . . A 4
H9 H 0.1502 0.1805 0.4288 0.037 Uiso 1 1 calc R . . A 4
C11 C 0.07964(15) 0.1011(2) 0.32752(18) 0.0310(8) Uani 1 1 d . . . A 4
H11 H 0.0621 0.1111 0.2914 0.037 Uiso 1 1 calc R . . A 4
C1 C 0.09616(12) -0.06191(18) 0.43528(15) 0.0217(6) Uani 1 1 d . . . A 4
H1 H 0.0620 -0.0770 0.4260 0.026 Uiso 1 1 calc R . . A 4
C2 C 0.13016(13) -0.11523(18) 0.39959(14) 0.0226(6) Uani 1 1 d . . . A 4
C15 C 0.17305(14) -0.1457(2) 0.42299(17) 0.0301(7) Uani 1 1 d . . . A 4
H15 H 0.1841 -0.1314 0.4620 0.036 Uiso 1 1 calc R . . A 4
C5 C 0.05546(14) -0.0303(2) 0.31498(18) 0.0309(8) Uani 1 1 d . . . A 4
H5 H 0.0270 -0.0173 0.2931 0.037 Uiso 1 1 calc R . . A 4
C4 C 0.07087(15) -0.1014(2) 0.31001(17) 0.0318(8) Uani 1 1 d . . . A 4
H4 H 0.0524 -0.1320 0.2841 0.038 Uiso 1 1 calc R . . A 4
C3 C 0.11329(14) -0.13611(19) 0.34068(17) 0.0277(7) Uani 1 1 d . . . A 4
C13 C 0.18381(19) -0.2200(2) 0.3323(2) 0.0456(11) Uani 1 1 d . . . A 4
H13 H 0.2016 -0.2553 0.3100 0.055 Uiso 1 1 calc R . . A 4
C12 C 0.14096(17) -0.1899(2) 0.30782(18) 0.0375(9) Uani 1 1 d . . . A 4
H12 H 0.1301 -0.2054 0.2690 0.045 Uiso 1 1 calc R . . A 4
C14 C 0.19995(16) -0.1975(2) 0.3894(2) 0.0407(10) Uani 1 1 d . . . A 4
H14 H 0.2291 -0.2170 0.4056 0.049 Uiso 1 1 calc R . . A 4
C10 C 0.10529(15) 0.15734(19) 0.35599(17) 0.0321(8) Uani 1 1 d . . . A 4
H10 H 0.1052 0.2050 0.3391 0.039 Uiso 1 1 calc R . . A 4
C35 C 0.21674(12) -0.03520(19) 0.60646(18) 0.0272(7) Uani 1 1 d . . . A 4
C47 C 0.19476(12) -0.02845(19) 0.71508(17) 0.0250(7) Uani 1 1 d . . . A 4
H47 H 0.1844 -0.0007 0.7491 0.030 Uiso 1 1 calc R . . A 4
C34 C 0.19818(12) 0.00519(18) 0.65718(16) 0.0214(6) Uani 1 1 d . . . A 4
C46 C 0.20679(13) -0.1036(2) 0.7224(2) 0.0360(9) Uani 1 1 d . . . A 4
H46 H 0.2049 -0.1256 0.7613 0.043 Uiso 1 1 calc R . . A 4
C44 C 0.22678(13) -0.1113(2) 0.6143(2) 0.0351(9) Uani 1 1 d . . . A 4
H44 H 0.2371 -0.1395 0.5805 0.042 Uiso 1 1 calc R . . A 4
C45 C 0.22154(14) -0.1452(2) 0.6717(2) 0.0398(10) Uani 1 1 d . . . A 4
H45 H 0.2280 -0.1958 0.6761 0.048 Uiso 1 1 calc R . . A 4
C36 C 0.22801(13) -0.0018(2) 0.54630(18) 0.0307(8) Uani 1 1 d . . . A 4
H36 H 0.2255 -0.0335 0.5124 0.037 Uiso 1 1 calc R . . A 4
C37 C 0.24149(13) 0.0682(2) 0.53370(17) 0.0299(7) Uani 1 1 d . . . A 4
H37 H 0.2471 0.0790 0.4922 0.036 Uiso 1 1 calc R . . A 4
N4 N 0.05093(9) 0.09770(14) 0.55098(12) 0.0165(5) Uani 1 1 d . . . A 4
N2 N 0.08127(10) -0.07851(14) 0.62388(12) 0.0177(5) Uani 1 1 d . . . A 4
N1 N 0.10148(10) -0.06423(15) 0.50298(12) 0.0204(5) Uani 1 1 d . . . A 4
N3 N 0.13773(9) 0.08810(14) 0.60667(12) 0.0176(5) Uani 1 1 d . . . A 4
N7 N 0.17699(10) 0.45638(16) 0.60002(14) 0.0246(6) Uani 1 1 d . . . B 4
N6 N 0.22012(10) 0.62251(15) 0.55687(13) 0.0224(6) Uani 1 1 d . . . B 4
N8 N 0.21115(10) 0.43529(15) 0.48721(14) 0.0224(5) Uani 1 1 d . . . B 4
N5 N 0.14230(10) 0.59412(16) 0.48381(16) 0.0282(6) Uani 1 1 d . U . B 4
C24 C 0.05200(14) 0.1051(2) 0.74689(18) 0.0305(8) Uani 1 1 d . . . A 4
H24 H 0.0410 0.1506 0.7315 0.037 Uiso 1 1 calc R . . A 4
C25 C 0.06686(15) 0.0993(2) 0.80775(19) 0.0351(9) Uani 1 1 d . . . A 4
H25 H 0.0671 0.1413 0.8330 0.042 Uiso 1 1 calc R . . A 4
C61 C -0.05769(14) -0.0864(2) 0.49131(19) 0.0312(8) Uani 1 1 d . . . A 4
H61 H -0.0589 -0.1240 0.4617 0.037 Uiso 1 1 calc R . . A 4
C51 C -0.05580(12) 0.0855(2) 0.62785(16) 0.0257(7) Uani 1 1 d . . . A 4
H51 H -0.0605 0.0685 0.6681 0.031 Uiso 1 1 calc R . . A 4
C52 C -0.05167(13) 0.1592(2) 0.62128(16) 0.0277(7) Uani 1 1 d . . . A 4
H52 H -0.0530 0.1869 0.6576 0.033 Uiso 1 1 calc R . . A 4
O2 O 0.60455(17) 0.0641(2) 0.1829(2) 0.0717(13) Uani 1 1 d . . . C 4
C134 C 0.6594(3) -0.0288(5) 0.1730(4) 0.096(3) Uani 1 1 d . . . C 4
H13H H 0.6449 -0.0667 0.1994 0.116 Uiso 1 1 calc R . . C 4
H13I H 0.6948 -0.0379 0.1691 0.116 Uiso 1 1 calc R . . C 4
C135 C 0.6359(3) -0.0267(5) 0.1140(5) 0.106(3) Uani 1 1 d . . . C 4
H13J H 0.6289 -0.0763 0.0985 0.127 Uiso 1 1 calc R . . C 4
H13K H 0.6555 0.0005 0.0839 0.127 Uiso 1 1 calc R . . C 4
C136 C 0.5852(3) 0.0181(5) 0.1324(6) 0.142(5) Uani 1 1 d . . . C 4
H13L H 0.5730 0.0482 0.0983 0.170 Uiso 1 1 calc R . . C 4
H13M H 0.5593 -0.0154 0.1463 0.170 Uiso 1 1 calc R . . C 4
C133 C 0.6500(3) 0.0416(4) 0.1950(4) 0.090(3) Uani 1 1 d . . . C 4
H13N H 0.6552 0.0422 0.2394 0.108 Uiso 1 1 calc R . . C 4
H13O H 0.6734 0.0762 0.1765 0.108 Uiso 1 1 calc R . . C 4
C129 C 0.3649(4) 0.0091(7) 0.4312(6) 0.063(3) Uani 0.5 1 d . . P D 1
H12A H 0.3429 0.0462 0.4488 0.076 Uiso 0.5 1 calc R . P D 1
H12B H 0.3468 -0.0373 0.4261 0.076 Uiso 0.5 1 calc R . P D 1
C130 C 0.3879(7) 0.0372(10) 0.3657(9) 0.095(5) Uani 0.5 1 d . . P D 1
H13P H 0.3699 0.0173 0.3305 0.114 Uiso 0.5 1 calc R . P D 1
H13Q H 0.3892 0.0912 0.3630 0.114 Uiso 0.5 1 calc R . P D 1
C131 C 0.4384(16) 0.003(2) 0.372(3) 0.21(2) Uani 0.5 1 d . U P D 1
H13R H 0.4399 -0.0426 0.3484 0.250 Uiso 0.5 1 calc R . P D 1
H13S H 0.4630 0.0373 0.3555 0.250 Uiso 0.5 1 calc R . P D 1
C132 C 0.4485(4) -0.0107(6) 0.4297(6) 0.055(3) Uani 0.5 1 d . . P D 1
H13T H 0.4750 0.0221 0.4433 0.066 Uiso 0.5 1 calc R . P D 1
H13U H 0.4603 -0.0617 0.4333 0.066 Uiso 0.5 1 calc R . P D 1
O1 O 0.4073(3) -0.0010(5) 0.4683(5) 0.068(2) Uani 0.5 1 d . . P D 1
C139 C 0.3501(8) 0.0069(8) 0.3762(8) 0.095(6) Uani 0.5 1 d . . P E 2
H13A H 0.3490 0.0105 0.3314 0.114 Uiso 0.5 1 calc R . P E 2
H13B H 0.3516 0.0572 0.3926 0.114 Uiso 0.5 1 calc R . P E 2
C140 C 0.3948(8) -0.0323(7) 0.3940(9) 0.098(6) Uani 0.5 1 d . . P E 2
H14A H 0.3984 -0.0297 0.4386 0.117 Uiso 0.5 1 calc R . P E 2
H14B H 0.3913 -0.0845 0.3829 0.117 Uiso 0.5 1 calc R . P E 2
C141 C 0.4344(10) -0.0067(17) 0.3688(12) 0.115(12) Uani 0.5 1 d . U P E 2
H14C H 0.4582 -0.0464 0.3758 0.138 Uiso 0.5 1 calc R . P E 2
H14D H 0.4442 0.0328 0.3969 0.138 Uiso 0.5 1 calc R . P E 2
C142 C 0.4485(7) 0.0208(14) 0.3120(10) 0.135(9) Uani 0.5 1 d . . P E 2
H14E H 0.4329 0.0683 0.3053 0.202 Uiso 0.5 1 calc GR . P E 2
H14F H 0.4384 -0.0133 0.2801 0.202 Uiso 0.5 1 calc GR . P E 2
H14G H 0.4838 0.0266 0.3110 0.202 Uiso 0.5 1 calc GR . P E 2
C137 C 0.2548(6) 0.0100(8) 0.3671(7) 0.086(5) Uani 0.5 1 d . . P E 2
H13C H 0.2547 0.0623 0.3768 0.129 Uiso 0.5 1 calc GR . P E 2
H13D H 0.2252 -0.0127 0.3831 0.129 Uiso 0.5 1 calc GR . P E 2
H13E H 0.2560 0.0036 0.3230 0.129 Uiso 0.5 1 calc GR . P E 2
C138 C 0.3030(6) -0.0290(8) 0.3983(8) 0.092(5) Uani 0.5 1 d . . P E 2
H13F H 0.3008 -0.0248 0.4430 0.110 Uiso 0.5 1 calc R . P E 2
H13G H 0.3034 -0.0816 0.3878 0.110 Uiso 0.5 1 calc R . P E 2


_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 N4 2.001(3) . ?
Fe1 N2 1.991(3) . ?
Fe1 N1 1.992(3) . ?
Fe1 N3 1.983(3) . ?
Fe2 N7 1.985(3) . ?
Fe2 N6 1.997(3) . ?
Fe2 N8 2.007(3) . ?
Fe2 N5 1.989(3) . ?
C103 C97 1.525(5) . ?
C103 C102 1.420(7) . ?
C103 C104 1.369(6) . ?
C97 H97 0.9800 . ?
C97 C98 1.512(5) . ?
C97 N7 1.491(5) . ?
C102 C107 1.402(6) . ?
C102 C101 1.476(7) . ?
C104 H104 0.9300 . ?
C104 C105 1.403(7) . ?
C98 C111 1.395(7) . ?
C98 C99 1.393(6) . ?
C105 H105 0.9300 . ?
C105 C106 1.373(9) . ?
C107 H107 0.9300 . ?
C107 C106 1.379(8) . ?
C111 H111 0.9300 . ?
C111 C110 1.383(7) . ?
C110 H110 0.9300 . ?
C110 C109 1.367(9) . ?
C106 H106 0.9300 . ?
C71 C70 1.396(7) . ?
C71 C72 1.358(7) . ?
C71 C65 1.526(5) . ?
C99 C100 1.459(8) . ?
C99 C108 1.405(7) . ?
C73 H73 0.9300 . ?
C73 C74 1.364(8) . ?
C73 C72 1.399(6) . ?
C70 C75 1.395(6) . ?
C70 C69 1.475(8) . ?
C101 H101 0.9300 . ?
C101 C100 1.332(8) . ?
C74 H74 0.9300 . ?
C74 C75 1.380(9) . ?
C100 H100 0.9300 . ?
C108 H108 0.9300 . ?
C108 C109 1.367(9) . ?
C109 H109 0.9300 . ?
C75 H75 0.9300 . ?
C113 C114 1.409(5) . ?
C113 C126 1.397(5) . ?
C113 C112 1.510(5) . ?
C114 C123 1.413(5) . ?
C114 C115 1.459(6) . ?
C123 H123 0.9300 . ?
C123 C124 1.370(7) . ?
C124 H124 0.9300 . ?
C124 C125 1.377(8) . ?
C126 H126 0.9300 . ?
C126 C125 1.384(6) . ?
C125 H125 0.9300 . ?
C116 H116 0.9300 . ?
C116 C115 1.352(5) . ?
C116 C117 1.448(5) . ?
C66 C76 1.390(6) . ?
C66 C67 1.385(6) . ?
C66 C65 1.543(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.387(6) . ?
C115 H115 0.9300 . ?
C67 C79 1.406(7) . ?
C67 C68 1.476(7) . ?
C77 H77 0.9300 . ?
C77 C78 1.367(7) . ?
C79 H79 0.9300 . ?
C79 C78 1.375(8) . ?
C69 H69 0.9300 . ?
C69 C68 1.340(8) . ?
C78 H78 0.9300 . ?
C68 H68 0.9300 . ?
C39 C38 1.400(5) . ?
C39 C40 1.395(5) . ?
C39 C33 1.520(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.390(5) . ?
C41 C42 1.388(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.378(5) . ?
C55 C54 1.395(5) . ?
C38 C43 1.410(5) . ?
C38 C37 1.458(5) . ?
C40 H40 0.9300 . ?
C58 H58 0.9300 . ?
C58 C57 1.386(5) . ?
C58 C53 1.415(5) . ?
C72 H72 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.375(6) . ?
C42 H42 0.9300 . ?
C65 H65 0.9800 . ?
C65 N5 1.469(5) . ?
C57 H57 0.9300 . ?
C57 C56 1.379(6) . ?
C56 H56 0.9300 . ?
C54 C53 1.418(5) . ?
C54 C48 1.516(4) . ?
C53 C52 1.452(5) . ?
C117 C118 1.409(5) . ?
C117 C122 1.410(5) . ?
C118 C119 1.390(5) . ?
C118 C112 1.516(5) . ?
C122 H122 0.9300 . ?
C122 C121 1.385(6) . ?
C119 H119 0.9300 . ?
C119 C120 1.382(5) . ?
C121 H121 0.9300 . ?
C121 C120 1.380(6) . ?
C120 H120 0.9300 . ?
C112 H112 0.9800 . ?
C112 N8 1.475(5) . ?
C86 C85 1.414(5) . ?
C86 C87 1.389(5) . ?
C86 C80 1.521(4) . ?
C85 C90 1.411(5) . ?
C85 C84 1.460(5) . ?
C87 H87 0.9300 . ?
C87 C88 1.395(5) . ?
C88 H88 0.9300 . ?
C88 C89 1.385(6) . ?
C90 H90 0.9300 . ?
C90 C89 1.384(6) . ?
C89 H89 0.9300 . ?
C127 H127 0.9300 . ?
C127 C128 1.391(5) . ?
C127 N7 1.332(4) . ?
C128 H128 0.9300 . ?
C128 N8 1.339(4) . ?
C96 H96 0.9300 . ?
C96 C95 1.394(5) . ?
C96 N6 1.340(4) . ?
C95 H95 0.9300 . ?
C95 N5 1.337(5) . ?
C83 H83 0.9300 . ?
C83 C84 1.344(5) . ?
C83 C82 1.462(5) . ?
C91 H91 0.9300 . ?
C91 C92 1.393(6) . ?
C91 C82 1.397(5) . ?
C92 H92 0.9300 . ?
C92 C93 1.375(7) . ?
C84 H84 0.9300 . ?
C80 H80 0.9800 . ?
C80 C81 1.513(4) . ?
C80 N6 1.468(4) . ?
C82 C81 1.412(5) . ?
C94 H94 0.9300 . ?
C94 C93 1.391(5) . ?
C94 C81 1.396(5) . ?
C93 H93 0.9300 . ?
C17 C30 1.395(5) . ?
C17 C18 1.410(4) . ?
C17 C16 1.507(4) . ?
C62 H62 0.9300 . ?
C62 C49 1.397(5) . ?
C62 C61 1.390(5) . ?
C50 C59 1.413(5) . ?
C50 C49 1.405(5) . ?
C50 C51 1.463(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(5) . ?
C28 C27 1.383(5) . ?
C60 H60 0.9300 . ?
C60 C59 1.375(6) . ?
C60 C61 1.382(6) . ?
C59 H59 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.387(5) . ?
C30 H30 0.9300 . ?
C18 C27 1.402(5) . ?
C18 C19 1.471(5) . ?
C49 C48 1.517(4) . ?
C27 H27 0.9300 . ?
C48 H48 0.9800 . ?
C48 N4 1.484(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(5) . ?
C31 N1 1.343(4) . ?
C32 H32 0.9300 . ?
C32 N2 1.343(4) . ?
C64 H64 0.9300 . ?
C64 C63 1.398(5) . ?
C64 N4 1.334(4) . ?
C33 H33 0.9800 . ?
C33 C34 1.514(4) . ?
C33 N3 1.487(4) . ?
C63 H63 0.9300 . ?
C63 N3 1.339(4) . ?
C22 C16 1.507(4) . ?
C22 C23 1.383(5) . ?
C22 C21 1.412(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.467(5) . ?
C20 C19 1.330(5) . ?
C16 H16 0.9800 . ?
C16 N2 1.472(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(5) . ?
C26 H26 0.9300 . ?
C26 C21 1.407(5) . ?
C26 C25 1.388(6) . ?
C19 H19 0.9300 . ?
C6 C7 1.396(5) . ?
C6 C11 1.398(5) . ?
C6 C5 1.477(5) . ?
C7 C8 1.382(5) . ?
C7 C1 1.517(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.369(6) . ?
C1 H1 0.9800 . ?
C1 C2 1.533(4) . ?
C1 N1 1.469(4) . ?
C2 C15 1.376(5) . ?
C2 C3 1.402(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.384(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.346(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.461(5) . ?
C3 C12 1.412(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(6) . ?
C13 C14 1.368(7) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C10 H10 0.9300 . ?
C35 C34 1.405(5) . ?
C35 C44 1.402(5) . ?
C35 C36 1.462(6) . ?
C47 H47 0.9300 . ?
C47 C34 1.391(5) . ?
C47 C46 1.395(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.384(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(7) . ?
C45 H45 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.336(5) . ?
C37 H37 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.378(6) . ?
C25 H25 0.9300 . ?
C61 H61 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.334(5) . ?
C52 H52 0.9300 . ?
O2 C136 1.464(12) . ?
O2 C133 1.317(8) . ?
C134 H13H 0.9700 . ?
C134 H13I 0.9700 . ?
C134 C135 1.423(12) . ?
C134 C133 1.373(11) . ?
C135 H13J 0.9700 . ?
C135 H13K 0.9700 . ?
C135 C136 1.634(14) . ?
C136 H13L 0.9700 . ?
C136 H13M 0.9700 . ?
C133 H13N 0.9700 . ?
C133 H13O 0.9700 . ?
C129 H12A 0.9700 . ?
C129 H12B 0.9700 . ?
C129 C130 1.62(2) . ?
C129 O1 1.409(15) . ?
C130 H13P 0.9700 . ?
C130 H13Q 0.9700 . ?
C130 C131 1.50(4) . ?
C131 H13R 0.9700 . ?
C131 H13S 0.9700 . ?
C131 C132 1.30(6) . ?
C132 H13T 0.9700 . ?
C132 H13U 0.9700 . ?
C132 O1 1.400(14) . ?
C139 H13A 0.9700 . ?
C139 H13B 0.9700 . ?
C139 C140 1.45(3) . ?
C139 C138 1.50(2) . ?
C140 H14A 0.9700 . ?
C140 H14B 0.9700 . ?
C140 C141 1.28(3) . ?
C141 H14C 0.9700 . ?
C141 H14D 0.9700 . ?
C141 C142 1.37(3) . ?
C142 H14E 0.9600 . ?
C142 H14F 0.9600 . ?
C142 H14G 0.9600 . ?
C137 H13C 0.9600 . ?
C137 H13D 0.9600 . ?
C137 H13E 0.9600 . ?
C137 C138 1.62(2) . ?
C138 H13F 0.9700 . ?
C138 H13G 0.9700 . ?

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
N2 Fe1 N4 130.45(10) . . ?
N2 Fe1 N1 84.53(11) . . ?
N1 Fe1 N4 115.20(11) . . ?
N3 Fe1 N4 82.88(10) . . ?
N3 Fe1 N2 116.25(11) . . ?
N3 Fe1 N1 134.43(11) . . ?
N7 Fe2 N6 113.63(12) . . ?
N7 Fe2 N8 82.48(12) . . ?
N7 Fe2 N5 132.96(13) . . ?
N6 Fe2 N8 134.19(11) . . ?
N5 Fe2 N6 84.29(11) . . ?
N5 Fe2 N8 116.70(13) . . ?
C102 C103 C97 119.4(4) . . ?
C104 C103 C97 120.9(4) . . ?
C104 C103 C102 119.6(4) . . ?
C103 C97 H97 106.3 . . ?
C98 C97 C103 112.5(3) . . ?
C98 C97 H97 106.3 . . ?
N7 C97 C103 109.2(3) . . ?
N7 C97 H97 106.3 . . ?
N7 C97 C98 115.7(3) . . ?
C103 C102 C101 124.4(4) . . ?
C107 C102 C103 118.1(5) . . ?
C107 C102 C101 117.5(5) . . ?
C103 C104 H104 119.3 . . ?
C103 C104 C105 121.4(5) . . ?
C105 C104 H104 119.3 . . ?
C111 C98 C97 118.7(4) . . ?
C99 C98 C97 121.8(4) . . ?
C99 C98 C111 119.5(4) . . ?
C104 C105 H105 120.4 . . ?
C106 C105 C104 119.2(5) . . ?
C106 C105 H105 120.4 . . ?
C102 C107 H107 119.4 . . ?
C106 C107 C102 121.1(5) . . ?
C106 C107 H107 119.4 . . ?
C98 C111 H111 119.8 . . ?
C110 C111 C98 120.5(5) . . ?
C110 C111 H111 119.8 . . ?
C111 C110 H110 119.9 . . ?
C109 C110 C111 120.3(6) . . ?
C109 C110 H110 119.9 . . ?
C105 C106 C107 120.5(5) . . ?
C105 C106 H106 119.7 . . ?
C107 C106 H106 119.7 . . ?
C70 C71 C65 115.0(4) . . ?
C72 C71 C70 120.8(4) . . ?
C72 C71 C65 124.1(4) . . ?
C98 C99 C100 123.8(4) . . ?
C98 C99 C108 118.3(5) . . ?
C108 C99 C100 117.9(5) . . ?
C74 C73 H73 120.3 . . ?
C74 C73 C72 119.3(5) . . ?
C72 C73 H73 120.3 . . ?
C71 C70 C69 124.1(4) . . ?
C75 C70 C71 117.8(5) . . ?
C75 C70 C69 118.0(5) . . ?
C102 C101 H101 116.2 . . ?
C100 C101 C102 127.7(5) . . ?
C100 C101 H101 116.2 . . ?
C73 C74 H74 119.9 . . ?
C73 C74 C75 120.2(4) . . ?
C75 C74 H74 119.9 . . ?
C99 C100 H100 115.5 . . ?
C101 C100 C99 129.0(5) . . ?
C101 C100 H100 115.5 . . ?
C99 C108 H108 119.3 . . ?
C109 C108 C99 121.5(5) . . ?
C109 C108 H108 119.3 . . ?
C110 C109 C108 119.9(5) . . ?
C110 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
C70 C75 H75 119.6 . . ?
C74 C75 C70 120.9(5) . . ?
C74 C75 H75 119.6 . . ?
C114 C113 C112 121.2(3) . . ?
C126 C113 C114 119.2(3) . . ?
C126 C113 C112 119.6(3) . . ?
C113 C114 C123 118.1(4) . . ?
C113 C114 C115 123.9(3) . . ?
C123 C114 C115 117.9(4) . . ?
C114 C123 H123 119.1 . . ?
C124 C123 C114 121.7(4) . . ?
C124 C123 H123 119.1 . . ?
C123 C124 H124 120.3 . . ?
C123 C124 C125 119.5(4) . . ?
C125 C124 H124 120.3 . . ?
C113 C126 H126 119.7 . . ?
C125 C126 C113 120.6(4) . . ?
C125 C126 H126 119.7 . . ?
C124 C125 C126 120.7(5) . . ?
C124 C125 H125 119.6 . . ?
C126 C125 H125 119.6 . . ?
C115 C116 H116 116.4 . . ?
C115 C116 C117 127.2(3) . . ?
C117 C116 H116 116.4 . . ?
C76 C66 C65 123.8(4) . . ?
C67 C66 C76 119.5(4) . . ?
C67 C66 C65 116.7(4) . . ?
C66 C76 H76 119.6 . . ?
C77 C76 C66 120.9(4) . . ?
C77 C76 H76 119.6 . . ?
C114 C115 H115 116.4 . . ?
C116 C115 C114 127.1(3) . . ?
C116 C115 H115 116.4 . . ?
C66 C67 C79 119.2(4) . . ?
C66 C67 C68 123.2(4) . . ?
C79 C67 C68 117.3(5) . . ?
C76 C77 H77 120.3 . . ?
C78 C77 C76 119.3(4) . . ?
C78 C77 H77 120.3 . . ?
C67 C79 H79 120.0 . . ?
C78 C79 C67 120.1(5) . . ?
C78 C79 H79 120.0 . . ?
C70 C69 H69 116.6 . . ?
C68 C69 C70 126.8(5) . . ?
C68 C69 H69 116.6 . . ?
C77 C78 C79 121.0(4) . . ?
C77 C78 H78 119.5 . . ?
C79 C78 H78 119.5 . . ?
C67 C68 H68 116.6 . . ?
C69 C68 C67 126.8(5) . . ?
C69 C68 H68 116.6 . . ?
C38 C39 C33 121.8(3) . . ?
C40 C39 C38 119.1(3) . . ?
C40 C39 C33 119.1(3) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C42 C41 C40 119.2(3) . . ?
C56 C55 H55 119.3 . . ?
C56 C55 C54 121.5(3) . . ?
C54 C55 H55 119.3 . . ?
C39 C38 C43 118.5(3) . . ?
C39 C38 C37 124.0(3) . . ?
C43 C38 C37 117.5(3) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.7(3) . . ?
C41 C40 H40 119.2 . . ?
C57 C58 H58 119.0 . . ?
C57 C58 C53 121.9(3) . . ?
C53 C58 H58 119.0 . . ?
C71 C72 C73 120.4(5) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.5(3) . . ?
C42 C43 H43 119.2 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42 120.0 . . ?
C71 C65 C66 107.3(3) . . ?
C71 C65 H65 107.2 . . ?
C66 C65 H65 107.2 . . ?
N5 C65 C71 112.2(3) . . ?
N5 C65 C66 115.4(3) . . ?
N5 C65 H65 107.2 . . ?
C58 C57 H57 120.3 . . ?
C56 C57 C58 119.3(3) . . ?
C56 C57 H57 120.3 . . ?
C55 C56 C57 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C55 C54 C53 119.3(3) . . ?
C55 C54 C48 118.5(3) . . ?
C53 C54 C48 122.1(3) . . ?
C58 C53 C54 117.5(3) . . ?
C58 C53 C52 118.2(3) . . ?
C54 C53 C52 124.3(3) . . ?
C118 C117 C116 124.7(3) . . ?
C118 C117 C122 117.6(3) . . ?
C122 C117 C116 117.7(3) . . ?
C117 C118 C112 120.5(3) . . ?
C119 C118 C117 119.7(3) . . ?
C119 C118 C112 119.8(3) . . ?
C117 C122 H122 119.2 . . ?
C121 C122 C117 121.6(4) . . ?
C121 C122 H122 119.2 . . ?
C118 C119 H119 119.2 . . ?
C120 C119 C118 121.6(4) . . ?
C120 C119 H119 119.2 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 C122 119.9(3) . . ?
C120 C121 H121 120.0 . . ?
C119 C120 H120 120.2 . . ?
C121 C120 C119 119.5(4) . . ?
C121 C120 H120 120.2 . . ?
C113 C112 C118 110.9(3) . . ?
C113 C112 H112 106.9 . . ?
C118 C112 H112 106.9 . . ?
N8 C112 C113 114.5(3) . . ?
N8 C112 C118 110.4(3) . . ?
N8 C112 H112 106.9 . . ?
C85 C86 C80 118.0(3) . . ?
C87 C86 C85 119.5(3) . . ?
C87 C86 C80 122.4(3) . . ?
C86 C85 C84 122.5(3) . . ?
C90 C85 C86 118.5(3) . . ?
C90 C85 C84 119.0(3) . . ?
C86 C87 H87 119.5 . . ?
C86 C87 C88 121.0(3) . . ?
C88 C87 H87 119.5 . . ?
C87 C88 H88 120.1 . . ?
C89 C88 C87 119.8(4) . . ?
C89 C88 H88 120.1 . . ?
C85 C90 H90 119.6 . . ?
C89 C90 C85 120.8(3) . . ?
C89 C90 H90 119.6 . . ?
C88 C89 H89 119.9 . . ?
C90 C89 C88 120.2(3) . . ?
C90 C89 H89 119.9 . . ?
C128 C127 H127 121.5 . . ?
N7 C127 H127 121.5 . . ?
N7 C127 C128 117.1(3) . . ?
C127 C128 H128 120.9 . . ?
N8 C128 C127 118.2(3) . . ?
N8 C128 H128 120.9 . . ?
C95 C96 H96 120.7 . . ?
N6 C96 H96 120.7 . . ?
N6 C96 C95 118.7(3) . . ?
C96 C95 H95 120.8 . . ?
N5 C95 C96 118.3(3) . . ?
N5 C95 H95 120.8 . . ?
C84 C83 H83 116.5 . . ?
C84 C83 C82 127.0(4) . . ?
C82 C83 H83 116.5 . . ?
C92 C91 H91 119.4 . . ?
C92 C91 C82 121.2(4) . . ?
C82 C91 H91 119.4 . . ?
C91 C92 H92 120.4 . . ?
C93 C92 C91 119.3(4) . . ?
C93 C92 H92 120.4 . . ?
C85 C84 H84 115.7 . . ?
C83 C84 C85 128.7(3) . . ?
C83 C84 H84 115.7 . . ?
C86 C80 H80 106.5 . . ?
C81 C80 C86 109.0(2) . . ?
C81 C80 H80 106.5 . . ?
N6 C80 C86 113.3(3) . . ?
N6 C80 H80 106.5 . . ?
N6 C80 C81 114.5(3) . . ?
C91 C82 C83 118.8(4) . . ?
C91 C82 C81 118.7(3) . . ?
C81 C82 C83 122.5(3) . . ?
C93 C94 H94 119.8 . . ?
C93 C94 C81 120.4(4) . . ?
C81 C94 H94 119.8 . . ?
C92 C93 C94 120.7(4) . . ?
C92 C93 H93 119.6 . . ?
C94 C93 H93 119.6 . . ?
C82 C81 C80 117.5(3) . . ?
C94 C81 C80 123.3(3) . . ?
C94 C81 C82 119.2(3) . . ?
C30 C17 C18 119.5(3) . . ?
C30 C17 C16 122.2(3) . . ?
C18 C17 C16 118.3(3) . . ?
C49 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C61 C62 C49 121.4(3) . . ?
C59 C50 C51 117.7(3) . . ?
C49 C50 C59 118.2(3) . . ?
C49 C50 C51 124.2(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(3) . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.7(3) . . ?
C61 C60 H60 120.1 . . ?
C50 C59 H59 119.1 . . ?
C60 C59 C50 121.8(3) . . ?
C60 C59 H59 119.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C17 C30 H30 119.7 . . ?
C29 C30 C17 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C17 C18 C19 121.7(3) . . ?
C27 C18 C17 118.6(3) . . ?
C27 C18 C19 119.6(3) . . ?
C62 C49 C50 119.1(3) . . ?
C62 C49 C48 118.1(3) . . ?
C50 C49 C48 122.7(3) . . ?
C28 C27 C18 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C18 C27 H27 119.3 . . ?
C54 C48 C49 113.0(2) . . ?
C54 C48 H48 106.2 . . ?
C49 C48 H48 106.2 . . ?
N4 C48 C54 114.7(2) . . ?
N4 C48 C49 109.9(2) . . ?
N4 C48 H48 106.2 . . ?
C32 C31 H31 120.6 . . ?
N1 C31 H31 120.6 . . ?
N1 C31 C32 118.7(3) . . ?
C31 C32 H32 120.4 . . ?
N2 C32 C31 119.1(3) . . ?
N2 C32 H32 120.4 . . ?
C63 C64 H64 121.3 . . ?
N4 C64 H64 121.3 . . ?
N4 C64 C63 117.3(3) . . ?
C39 C33 H33 107.0 . . ?
C34 C33 C39 112.1(3) . . ?
C34 C33 H33 107.0 . . ?
N3 C33 C39 113.3(2) . . ?
N3 C33 H33 107.0 . . ?
N3 C33 C34 110.2(2) . . ?
C64 C63 H63 121.1 . . ?
N3 C63 C64 117.9(3) . . ?
N3 C63 H63 121.1 . . ?
C23 C22 C16 124.1(3) . . ?
C23 C22 C21 119.2(3) . . ?
C21 C22 C16 116.7(3) . . ?
C21 C20 H20 116.3 . . ?
C19 C20 H20 116.3 . . ?
C19 C20 C21 127.4(3) . . ?
C17 C16 H16 106.3 . . ?
C22 C16 C17 108.4(2) . . ?
C22 C16 H16 106.3 . . ?
N2 C16 C17 114.3(3) . . ?
N2 C16 C22 114.5(3) . . ?
N2 C16 H16 106.3 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C21 120.7(3) . . ?
C22 C21 C20 122.7(3) . . ?
C26 C21 C22 118.7(3) . . ?
C26 C21 C20 118.6(3) . . ?
C18 C19 H19 116.7 . . ?
C20 C19 C18 126.7(3) . . ?
C20 C19 H19 116.7 . . ?
C7 C6 C11 119.1(3) . . ?
C7 C6 C5 123.1(3) . . ?
C11 C6 C5 117.8(3) . . ?
C6 C7 C1 116.0(3) . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 C1 124.5(3) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
C7 C1 H1 106.7 . . ?
C7 C1 C2 107.9(3) . . ?
C2 C1 H1 106.7 . . ?
N1 C1 C7 113.3(3) . . ?
N1 C1 H1 106.7 . . ?
N1 C1 C2 115.1(3) . . ?
C15 C2 C1 124.5(3) . . ?
C15 C2 C3 120.0(3) . . ?
C3 C2 C1 115.4(3) . . ?
C2 C15 H15 119.5 . . ?
C2 C15 C14 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C6 C5 H5 116.9 . . ?
C4 C5 C6 126.1(4) . . ?
C4 C5 H5 116.9 . . ?
C5 C4 H4 116.2 . . ?
C5 C4 C3 127.5(4) . . ?
C3 C4 H4 116.2 . . ?
C2 C3 C4 123.5(3) . . ?
C2 C3 C12 117.8(3) . . ?
C12 C3 C4 118.5(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.7(4) . . ?
C3 C12 H12 119.4 . . ?
C13 C12 C3 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C34 C35 C36 123.7(3) . . ?
C44 C35 C34 118.5(4) . . ?
C44 C35 C36 117.7(4) . . ?
C34 C47 H47 119.8 . . ?
C34 C47 C46 120.4(4) . . ?
C46 C47 H47 119.8 . . ?
C35 C34 C33 121.4(3) . . ?
C47 C34 C33 118.6(3) . . ?
C47 C34 C35 120.0(3) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 C47 119.9(4) . . ?
C45 C46 H46 120.1 . . ?
C35 C44 H44 119.5 . . ?
C45 C44 C35 121.0(4) . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C35 C36 H36 115.8 . . ?
C37 C36 C35 128.5(3) . . ?
C37 C36 H36 115.8 . . ?
C38 C37 H37 115.9 . . ?
C36 C37 C38 128.2(3) . . ?
C36 C37 H37 115.9 . . ?
C48 N4 Fe1 128.56(19) . . ?
C64 N4 Fe1 110.7(2) . . ?
C64 N4 C48 119.0(2) . . ?
C32 N2 Fe1 108.4(2) . . ?
C32 N2 C16 113.5(3) . . ?
C16 N2 Fe1 136.9(2) . . ?
C31 N1 Fe1 108.7(2) . . ?
C31 N1 C1 113.6(3) . . ?
C1 N1 Fe1 134.7(2) . . ?
C33 N3 Fe1 132.7(2) . . ?
C63 N3 Fe1 111.0(2) . . ?
C63 N3 C33 115.1(3) . . ?
C97 N7 Fe2 127.8(2) . . ?
C127 N7 Fe2 111.8(2) . . ?
C127 N7 C97 118.6(3) . . ?
C96 N6 Fe2 108.7(2) . . ?
C96 N6 C80 112.6(3) . . ?
C80 N6 Fe2 137.1(2) . . ?
C112 N8 Fe2 131.1(2) . . ?
C128 N8 Fe2 110.3(2) . . ?
C128 N8 C112 117.3(3) . . ?
C65 N5 Fe2 135.2(2) . . ?
C95 N5 Fe2 109.5(2) . . ?
C95 N5 C65 113.2(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C62 C61 H61 120.2 . . ?
C60 C61 C62 119.7(3) . . ?
C60 C61 H61 120.2 . . ?
C50 C51 H51 115.8 . . ?
C52 C51 C50 128.3(3) . . ?
C52 C51 H51 115.8 . . ?
C53 C52 H52 115.9 . . ?
C51 C52 C53 128.2(3) . . ?
C51 C52 H52 115.9 . . ?
C133 O2 C136 107.8(7) . . ?
H13H C134 H13I 109.3 . . ?
C135 C134 H13H 111.4 . . ?
C135 C134 H13I 111.4 . . ?
C133 C134 H13H 111.4 . . ?
C133 C134 H13I 111.4 . . ?
C133 C134 C135 101.7(7) . . ?
C134 C135 H13J 111.8 . . ?
C134 C135 H13K 111.8 . . ?
C134 C135 C136 99.8(7) . . ?
H13J C135 H13K 109.5 . . ?
C136 C135 H13J 111.8 . . ?
C136 C135 H13K 111.8 . . ?
O2 C136 C135 99.2(5) . . ?
O2 C136 H13L 111.9 . . ?
O2 C136 H13M 111.9 . . ?
C135 C136 H13L 111.9 . . ?
C135 C136 H13M 111.9 . . ?
H13L C136 H13M 109.6 . . ?
O2 C133 C134 112.7(7) . . ?
O2 C133 H13N 109.1 . . ?
O2 C133 H13O 109.1 . . ?
C134 C133 H13N 109.1 . . ?
C134 C133 H13O 109.1 . . ?
H13N C133 H13O 107.8 . . ?
H12A C129 H12B 109.1 . . ?
C130 C129 H12A 111.2 . . ?
C130 C129 H12B 111.2 . . ?
O1 C129 H12A 111.2 . . ?
O1 C129 H12B 111.2 . . ?
O1 C129 C130 103.0(10) . . ?
C129 C130 H13P 112.1 . . ?
C129 C130 H13Q 112.1 . . ?
H13P C130 H13Q 109.8 . . ?
C131 C130 C129 98(2) . . ?
C131 C130 H13P 112.1 . . ?
C131 C130 H13Q 112.1 . . ?
C130 C131 H13R 109.4 . . ?
C130 C131 H13S 109.4 . . ?
H13R C131 H13S 108.0 . . ?
C132 C131 C130 111(4) . . ?
C132 C131 H13R 109.4 . . ?
C132 C131 H13S 109.4 . . ?
C131 C132 H13T 109.2 . . ?
C131 C132 H13U 109.2 . . ?
C131 C132 O1 112(2) . . ?
H13T C132 H13U 107.9 . . ?
O1 C132 H13T 109.2 . . ?
O1 C132 H13U 109.2 . . ?
C132 O1 C129 108.8(10) . . ?
H13A C139 H13B 107.6 . . ?
C140 C139 H13A 108.7 . . ?
C140 C139 H13B 108.7 . . ?
C140 C139 C138 114.3(13) . . ?
C138 C139 H13A 108.7 . . ?
C138 C139 H13B 108.7 . . ?
C139 C140 H14A 108.7 . . ?
C139 C140 H14B 108.7 . . ?
H14A C140 H14B 107.6 . . ?
C141 C140 C139 114.0(16) . . ?
C141 C140 H14A 108.7 . . ?
C141 C140 H14B 108.7 . . ?
C140 C141 H14C 102.8 . . ?
C140 C141 H14D 102.8 . . ?
C140 C141 C142 137(3) . . ?
H14C C141 H14D 105.0 . . ?
C142 C141 H14C 102.8 . . ?
C142 C141 H14D 102.8 . . ?
C141 C142 H14E 109.5 . . ?
C141 C142 H14F 109.5 . . ?
C141 C142 H14G 109.5 . . ?
H14E C142 H14F 109.5 . . ?
H14E C142 H14G 109.5 . . ?
H14F C142 H14G 109.5 . . ?
H13C C137 H13D 109.5 . . ?
H13C C137 H13E 109.5 . . ?
H13D C137 H13E 109.5 . . ?
C138 C137 H13C 109.5 . . ?
C138 C137 H13D 109.5 . . ?
C138 C137 H13E 109.5 . . ?
C139 C138 C137 111.1(13) . . ?
C139 C138 H13F 109.4 . . ?
C139 C138 H13G 109.4 . . ?
C137 C138 H13F 109.4 . . ?
C137 C138 H13G 109.4 . . ?
H13F C138 H13G 108.0 . . ?

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
C103 C97 C98 C111 -117.3(4) . . . . ?
C103 C97 C98 C99 64.8(5) . . . . ?
C103 C97 N7 Fe2 42.6(4) . . . . ?
C103 C97 N7 C127 -154.1(3) . . . . ?
C103 C102 C107 C106 -2.3(8) . . . . ?
C103 C102 C101 C100 28.8(8) . . . . ?
C103 C104 C105 C106 0.2(7) . . . . ?
C97 C103 C102 C107 -172.0(4) . . . . ?
C97 C103 C102 C101 9.6(7) . . . . ?
C97 C103 C104 C105 172.9(4) . . . . ?
C97 C98 C111 C110 -176.2(4) . . . . ?
C97 C98 C99 C100 -7.5(6) . . . . ?
C97 C98 C99 C108 174.9(4) . . . . ?
C102 C103 C97 C98 -65.6(5) . . . . ?
C102 C103 C97 N7 64.2(5) . . . . ?
C102 C103 C104 C105 -3.2(7) . . . . ?
C102 C107 C106 C105 -0.7(8) . . . . ?
C102 C101 C100 C99 -1.5(9) . . . . ?
C104 C103 C97 C98 118.3(4) . . . . ?
C104 C103 C97 N7 -111.9(4) . . . . ?
C104 C103 C102 C107 4.1(7) . . . . ?
C104 C103 C102 C101 -174.3(5) . . . . ?
C104 C105 C106 C107 1.8(8) . . . . ?
C98 C97 N7 Fe2 170.7(3) . . . . ?
C98 C97 N7 C127 -26.1(5) . . . . ?
C98 C111 C110 C109 -0.9(8) . . . . ?
C98 C99 C100 C101 -28.3(8) . . . . ?
C98 C99 C108 C109 3.7(7) . . . . ?
C107 C102 C101 C100 -149.7(5) . . . . ?
C111 C98 C99 C100 174.6(4) . . . . ?
C111 C98 C99 C108 -3.1(6) . . . . ?
C111 C110 C109 C108 1.4(8) . . . . ?
C71 C70 C75 C74 3.8(8) . . . . ?
C71 C70 C69 C68 -32.1(9) . . . . ?
C71 C65 N5 Fe2 22.8(5) . . . . ?
C71 C65 N5 C95 -176.2(3) . . . . ?
C99 C98 C111 C110 1.8(7) . . . . ?
C99 C108 C109 C110 -2.9(8) . . . . ?
C73 C74 C75 C70 2.4(8) . . . . ?
C70 C71 C72 C73 5.0(6) . . . . ?
C70 C71 C65 C66 77.3(4) . . . . ?
C70 C71 C65 N5 -154.9(3) . . . . ?
C70 C69 C68 C67 0.4(10) . . . . ?
C101 C102 C107 C106 176.2(5) . . . . ?
C74 C73 C72 C71 1.4(7) . . . . ?
C100 C99 C108 C109 -174.1(5) . . . . ?
C108 C99 C100 C101 149.4(5) . . . . ?
C75 C70 C69 C68 145.1(6) . . . . ?
C113 C114 C123 C124 2.7(6) . . . . ?
C113 C114 C115 C116 -31.5(6) . . . . ?
C113 C126 C125 C124 1.4(7) . . . . ?
C113 C112 N8 Fe2 159.2(2) . . . . ?
C113 C112 N8 C128 -35.3(4) . . . . ?
C114 C113 C126 C125 0.9(6) . . . . ?
C114 C113 C112 C118 65.9(4) . . . . ?
C114 C113 C112 N8 -59.8(4) . . . . ?
C114 C123 C124 C125 -0.5(7) . . . . ?
C123 C114 C115 C116 146.0(4) . . . . ?
C123 C124 C125 C126 -1.7(8) . . . . ?
C126 C113 C114 C123 -2.9(5) . . . . ?
C126 C113 C114 C115 174.6(4) . . . . ?
C126 C113 C112 C118 -116.0(4) . . . . ?
C126 C113 C112 N8 118.3(4) . . . . ?
C116 C117 C118 C119 -174.7(3) . . . . ?
C116 C117 C118 C112 5.6(5) . . . . ?
C116 C117 C122 C121 175.6(3) . . . . ?
C66 C76 C77 C78 0.8(7) . . . . ?
C66 C67 C79 C78 -1.9(7) . . . . ?
C66 C67 C68 C69 32.9(9) . . . . ?
C66 C65 N5 Fe2 146.1(3) . . . . ?
C66 C65 N5 C95 -52.9(5) . . . . ?
C76 C66 C67 C79 2.3(6) . . . . ?
C76 C66 C67 C68 -171.7(5) . . . . ?
C76 C66 C65 C71 104.2(5) . . . . ?
C76 C66 C65 N5 -21.7(6) . . . . ?
C76 C77 C78 C79 -0.3(8) . . . . ?
C115 C114 C123 C124 -174.9(4) . . . . ?
C115 C116 C117 C118 32.0(6) . . . . ?
C115 C116 C117 C122 -146.4(4) . . . . ?
C67 C66 C76 C77 -1.8(6) . . . . ?
C67 C66 C65 C71 -76.1(5) . . . . ?
C67 C66 C65 N5 158.0(4) . . . . ?
C67 C79 C78 C77 0.9(8) . . . . ?
C79 C67 C68 C69 -141.3(6) . . . . ?
C69 C70 C75 C74 -173.6(5) . . . . ?
C68 C67 C79 C78 172.5(5) . . . . ?
C39 C38 C43 C42 3.1(5) . . . . ?
C39 C38 C37 C36 -29.9(6) . . . . ?
C39 C33 C34 C35 -65.0(4) . . . . ?
C39 C33 C34 C47 116.4(3) . . . . ?
C39 C33 N3 Fe1 139.5(2) . . . . ?
C39 C33 N3 C63 -55.1(4) . . . . ?
C55 C54 C53 C58 -2.8(5) . . . . ?
C55 C54 C53 C52 176.9(3) . . . . ?
C55 C54 C48 C49 -122.8(3) . . . . ?
C55 C54 C48 N4 110.2(3) . . . . ?
C38 C39 C40 C41 -0.7(5) . . . . ?
C38 C39 C33 C34 62.7(4) . . . . ?
C38 C39 C33 N3 -62.7(4) . . . . ?
C38 C43 C42 C41 -2.2(6) . . . . ?
C40 C39 C38 C43 -1.5(5) . . . . ?
C40 C39 C38 C37 176.6(3) . . . . ?
C40 C39 C33 C34 -119.8(3) . . . . ?
C40 C39 C33 N3 114.7(3) . . . . ?
C40 C41 C42 C43 -0.1(5) . . . . ?
C58 C57 C56 C55 -1.5(6) . . . . ?
C58 C53 C52 C51 149.6(4) . . . . ?
C72 C71 C70 C75 -7.5(6) . . . . ?
C72 C71 C70 C69 169.7(4) . . . . ?
C72 C71 C65 C66 -104.1(4) . . . . ?
C72 C71 C65 N5 23.7(5) . . . . ?
C72 C73 C74 C75 -5.1(8) . . . . ?
C43 C38 C37 C36 148.2(4) . . . . ?
C42 C41 C40 C39 1.6(5) . . . . ?
C65 C71 C70 C75 171.1(4) . . . . ?
C65 C71 C70 C69 -11.6(6) . . . . ?
C65 C71 C72 C73 -173.5(4) . . . . ?
C65 C66 C76 C77 177.9(4) . . . . ?
C65 C66 C67 C79 -177.4(4) . . . . ?
C65 C66 C67 C68 8.6(6) . . . . ?
C57 C58 C53 C54 2.4(5) . . . . ?
C57 C58 C53 C52 -177.3(3) . . . . ?
C56 C55 C54 C53 1.2(5) . . . . ?
C56 C55 C54 C48 -175.1(3) . . . . ?
C54 C55 C56 C57 1.0(5) . . . . ?
C54 C53 C52 C51 -30.1(6) . . . . ?
C54 C48 N4 Fe1 173.9(2) . . . . ?
C54 C48 N4 C64 -22.5(4) . . . . ?
C53 C58 C57 C56 -0.2(6) . . . . ?
C53 C54 C48 C49 61.0(4) . . . . ?
C53 C54 C48 N4 -66.1(4) . . . . ?
C117 C116 C115 C114 0.3(6) . . . . ?
C117 C118 C119 C120 -1.6(5) . . . . ?
C117 C118 C112 C113 -64.7(4) . . . . ?
C117 C118 C112 N8 63.2(4) . . . . ?
C117 C122 C121 C120 -0.1(6) . . . . ?
C118 C117 C122 C121 -2.9(5) . . . . ?
C118 C119 C120 C121 -1.5(6) . . . . ?
C118 C112 N8 Fe2 33.2(4) . . . . ?
C118 C112 N8 C128 -161.3(3) . . . . ?
C122 C117 C118 C119 3.7(5) . . . . ?
C122 C117 C118 C112 -176.0(3) . . . . ?
C122 C121 C120 C119 2.3(6) . . . . ?
C119 C118 C112 C113 115.6(4) . . . . ?
C119 C118 C112 N8 -116.5(3) . . . . ?
C112 C113 C114 C123 175.2(3) . . . . ?
C112 C113 C114 C115 -7.3(5) . . . . ?
C112 C113 C126 C125 -177.2(4) . . . . ?
C112 C118 C119 C120 178.1(3) . . . . ?
C86 C85 C90 C89 -2.9(5) . . . . ?
C86 C85 C84 C83 32.2(5) . . . . ?
C86 C87 C88 C89 -0.3(5) . . . . ?
C86 C80 C81 C82 76.5(4) . . . . ?
C86 C80 C81 C94 -105.7(4) . . . . ?
C86 C80 N6 Fe2 134.1(3) . . . . ?
C86 C80 N6 C96 -62.0(4) . . . . ?
C85 C86 C87 C88 -2.4(5) . . . . ?
C85 C86 C80 C81 -70.9(4) . . . . ?
C85 C86 C80 N6 160.4(3) . . . . ?
C85 C90 C89 C88 0.3(6) . . . . ?
C87 C86 C85 C90 3.9(4) . . . . ?
C87 C86 C85 C84 -176.4(3) . . . . ?
C87 C86 C80 C81 111.3(3) . . . . ?
C87 C86 C80 N6 -17.3(4) . . . . ?
C87 C88 C89 C90 1.3(6) . . . . ?
C90 C85 C84 C83 -148.1(4) . . . . ?
C127 C128 N8 Fe2 -4.2(4) . . . . ?
C127 C128 N8 C112 -172.6(3) . . . . ?
C128 C127 N7 Fe2 -2.8(4) . . . . ?
C128 C127 N7 C97 -168.6(3) . . . . ?
C96 C95 N5 Fe2 -1.2(5) . . . . ?
C96 C95 N5 C65 -167.1(4) . . . . ?
C95 C96 N6 Fe2 -8.1(5) . . . . ?
C95 C96 N6 C80 -176.6(3) . . . . ?
C83 C82 C81 C80 -13.6(5) . . . . ?
C83 C82 C81 C94 168.6(3) . . . . ?
C91 C92 C93 C94 -4.2(6) . . . . ?
C91 C82 C81 C80 169.4(3) . . . . ?
C91 C82 C81 C94 -8.5(5) . . . . ?
C92 C91 C82 C83 -171.8(4) . . . . ?
C92 C91 C82 C81 5.3(6) . . . . ?
C84 C85 C90 C89 177.3(3) . . . . ?
C84 C83 C82 C91 145.8(4) . . . . ?
C84 C83 C82 C81 -31.3(6) . . . . ?
C80 C86 C85 C90 -173.9(3) . . . . ?
C80 C86 C85 C84 5.8(4) . . . . ?
C80 C86 C87 C88 175.4(3) . . . . ?
C82 C83 C84 C85 2.5(6) . . . . ?
C82 C91 C92 C93 1.0(6) . . . . ?
C93 C94 C81 C80 -172.2(3) . . . . ?
C93 C94 C81 C82 5.5(5) . . . . ?
C81 C80 N6 Fe2 8.4(5) . . . . ?
C81 C80 N6 C96 172.3(3) . . . . ?
C81 C94 C93 C92 0.9(6) . . . . ?
C17 C18 C27 C28 -4.7(5) . . . . ?
C17 C18 C19 C20 34.3(5) . . . . ?
C17 C16 N2 Fe1 137.2(3) . . . . ?
C17 C16 N2 C32 -57.3(4) . . . . ?
C62 C49 C48 C54 122.3(3) . . . . ?
C62 C49 C48 N4 -108.1(3) . . . . ?
C50 C49 C48 C54 -59.7(4) . . . . ?
C50 C49 C48 N4 69.9(3) . . . . ?
C50 C51 C52 C53 1.6(6) . . . . ?
C28 C29 C30 C17 -1.3(5) . . . . ?
C59 C50 C49 C62 2.2(4) . . . . ?
C59 C50 C49 C48 -175.8(3) . . . . ?
C59 C50 C51 C52 -150.0(4) . . . . ?
C59 C60 C61 C62 0.0(5) . . . . ?
C29 C28 C27 C18 0.8(5) . . . . ?
C30 C17 C18 C27 5.5(5) . . . . ?
C30 C17 C18 C19 -173.9(3) . . . . ?
C30 C17 C16 C22 106.9(3) . . . . ?
C30 C17 C16 N2 -22.1(4) . . . . ?
C18 C17 C30 C29 -2.6(5) . . . . ?
C18 C17 C16 C22 -74.5(3) . . . . ?
C18 C17 C16 N2 156.4(3) . . . . ?
C49 C62 C61 C60 0.5(5) . . . . ?
C49 C50 C59 C60 -1.7(5) . . . . ?
C49 C50 C51 C52 29.1(5) . . . . ?
C49 C48 N4 Fe1 45.2(3) . . . . ?
C49 C48 N4 C64 -151.1(3) . . . . ?
C27 C28 C29 C30 2.3(5) . . . . ?
C27 C18 C19 C20 -145.1(4) . . . . ?
C48 C54 C53 C58 173.4(3) . . . . ?
C48 C54 C53 C52 -7.0(5) . . . . ?
C31 C32 N2 Fe1 -8.3(4) . . . . ?
C31 C32 N2 C16 -177.9(3) . . . . ?
C32 C31 N1 Fe1 -0.9(4) . . . . ?
C32 C31 N1 C1 -164.3(3) . . . . ?
C64 C63 N3 Fe1 -0.7(4) . . . . ?
C64 C63 N3 C33 -169.2(3) . . . . ?
C33 C39 C38 C43 175.9(3) . . . . ?
C33 C39 C38 C37 -6.0(5) . . . . ?
C33 C39 C40 C41 -178.3(3) . . . . ?
C63 C64 N4 Fe1 -5.9(4) . . . . ?
C63 C64 N4 C48 -172.3(3) . . . . ?
C22 C16 N2 Fe1 11.3(4) . . . . ?
C22 C16 N2 C32 176.7(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C16 C17 C30 C29 175.9(3) . . . . ?
C16 C17 C18 C27 -173.0(3) . . . . ?
C16 C17 C18 C19 7.6(5) . . . . ?
C16 C22 C23 C24 -175.9(3) . . . . ?
C16 C22 C21 C20 -7.0(5) . . . . ?
C16 C22 C21 C26 174.1(3) . . . . ?
C23 C22 C16 C17 -106.3(3) . . . . ?
C23 C22 C16 N2 22.7(4) . . . . ?
C23 C22 C21 C20 172.9(3) . . . . ?
C23 C22 C21 C26 -6.0(5) . . . . ?
C23 C24 C25 C26 -2.4(6) . . . . ?
C21 C22 C16 C17 73.6(3) . . . . ?
C21 C22 C16 N2 -157.5(3) . . . . ?
C21 C22 C23 C24 4.2(5) . . . . ?
C21 C20 C19 C18 0.6(6) . . . . ?
C21 C26 C25 C24 0.5(6) . . . . ?
C19 C18 C27 C28 174.7(3) . . . . ?
C19 C20 C21 C22 -35.6(5) . . . . ?
C19 C20 C21 C26 143.2(4) . . . . ?
C6 C7 C8 C9 2.4(5) . . . . ?
C6 C7 C1 C2 76.8(4) . . . . ?
C6 C7 C1 N1 -154.6(3) . . . . ?
C6 C11 C10 C9 -0.3(6) . . . . ?
C6 C5 C4 C3 1.7(7) . . . . ?
C7 C6 C11 C10 4.6(5) . . . . ?
C7 C6 C5 C4 -34.8(6) . . . . ?
C7 C8 C9 C10 1.8(5) . . . . ?
C7 C1 C2 C15 107.1(4) . . . . ?
C7 C1 C2 C3 -76.8(4) . . . . ?
C7 C1 N1 Fe1 23.7(4) . . . . ?
C7 C1 N1 C31 -178.6(3) . . . . ?
C8 C7 C1 C2 -104.4(4) . . . . ?
C8 C7 C1 N1 24.2(5) . . . . ?
C8 C9 C10 C11 -2.9(5) . . . . ?
C11 C6 C7 C8 -5.6(5) . . . . ?
C11 C6 C7 C1 173.3(3) . . . . ?
C11 C6 C5 C4 143.2(4) . . . . ?
C1 C7 C8 C9 -176.4(3) . . . . ?
C1 C2 C15 C14 175.5(3) . . . . ?
C1 C2 C3 C4 9.7(5) . . . . ?
C1 C2 C3 C12 -174.8(3) . . . . ?
C2 C1 N1 Fe1 148.5(3) . . . . ?
C2 C1 N1 C31 -53.8(4) . . . . ?
C2 C15 C14 C13 -0.9(6) . . . . ?
C2 C3 C12 C13 -1.3(6) . . . . ?
C15 C2 C3 C4 -174.0(4) . . . . ?
C15 C2 C3 C12 1.5(5) . . . . ?
C5 C6 C7 C8 172.4(3) . . . . ?
C5 C6 C7 C1 -8.7(5) . . . . ?
C5 C6 C11 C10 -173.5(4) . . . . ?
C5 C4 C3 C2 31.9(6) . . . . ?
C5 C4 C3 C12 -143.6(4) . . . . ?
C4 C3 C12 C13 174.4(4) . . . . ?
C3 C2 C15 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 1.1(7) . . . . ?
C14 C13 C12 C3 0.1(7) . . . . ?
C35 C44 C45 C46 -0.8(5) . . . . ?
C35 C36 C37 C38 0.0(6) . . . . ?
C47 C46 C45 C44 3.3(5) . . . . ?
C34 C33 N3 Fe1 13.0(4) . . . . ?
C34 C33 N3 C63 178.4(3) . . . . ?
C34 C35 C44 C45 -4.0(5) . . . . ?
C34 C35 C36 C37 27.9(6) . . . . ?
C34 C47 C46 C45 -0.9(5) . . . . ?
C46 C47 C34 C33 174.6(3) . . . . ?
C46 C47 C34 C35 -4.0(5) . . . . ?
C44 C35 C34 C33 -172.3(3) . . . . ?
C44 C35 C34 C47 6.3(5) . . . . ?
C44 C35 C36 C37 -149.7(4) . . . . ?
C36 C35 C34 C33 10.1(5) . . . . ?
C36 C35 C34 C47 -171.3(3) . . . . ?
C36 C35 C44 C45 173.8(3) . . . . ?
C37 C38 C43 C42 -175.2(3) . . . . ?
N4 C64 C63 N3 4.6(5) . . . . ?
N1 C31 C32 N2 6.6(5) . . . . ?
N1 C1 C2 C15 -20.5(5) . . . . ?
N1 C1 C2 C3 155.6(3) . . . . ?
N3 C33 C34 C35 62.1(4) . . . . ?
N3 C33 C34 C47 -116.5(3) . . . . ?
N7 C97 C98 C111 116.3(4) . . . . ?
N7 C97 C98 C99 -61.6(5) . . . . ?
N7 C127 C128 N8 4.9(5) . . . . ?
N6 C96 C95 N5 6.6(6) . . . . ?
N6 C80 C81 C82 -155.5(3) . . . . ?
N6 C80 C81 C94 22.3(4) . . . . ?
C25 C26 C21 C22 3.7(5) . . . . ?
C25 C26 C21 C20 -175.2(3) . . . . ?
C61 C62 C49 C50 -1.7(5) . . . . ?
C61 C62 C49 C48 176.4(3) . . . . ?
C61 C60 C59 C50 0.6(5) . . . . ?
C51 C50 C59 C60 177.4(3) . . . . ?
C51 C50 C49 C62 -176.9(3) . . . . ?
C51 C50 C49 C48 5.1(5) . . . . ?
C134 C135 C136 O2 30.6(9) . . . . ?
C135 C134 C133 O2 41.4(9) . . . . ?
C136 O2 C133 C134 -19.4(9) . . . . ?
C133 O2 C136 C135 -8.0(8) . . . . ?
C133 C134 C135 C136 -41.3(9) . . . . ?
C129 C130 C131 C132 -21(4) . . . . ?
C130 C129 O1 C132 -22.1(13) . . . . ?
C130 C131 C132 O1 9(4) . . . . ?
C131 C132 O1 C129 10(3) . . . . ?
O1 C129 C130 C131 25(3) . . . . ?
C139 C140 C141 C142 -39(4) . . . . ?
C140 C139 C138 C137 -170.4(14) . . . . ?
C138 C139 C140 C141 172(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1045327'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H30, C6 H14'
_chemical_formula_sum            'C44 H44'
_chemical_formula_weight         572.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40N2Fe1LiCl
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4488(4)
_cell_length_b                   12.4887(6)
_cell_length_c                   13.5525(6)
_cell_angle_alpha                71.996(4)
_cell_angle_beta                 79.884(3)
_cell_angle_gamma                82.754(4)
_cell_volume                     1650.87(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4367
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.2060
_cell_measurement_theta_min      3.1820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16692
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         3.047
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   20.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  -99.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  -99.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  -99.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592  -57.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega    2.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592   38.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592   57.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592  179.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega   63.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592   57.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592 -179.0000  150.0000 57
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0055957000
_diffrn_orient_matrix_UB_12      0.0164989000
_diffrn_orient_matrix_UB_13      -0.0541561000
_diffrn_orient_matrix_UB_21      -0.0258747000
_diffrn_orient_matrix_UB_22      -0.0520541000
_diffrn_orient_matrix_UB_23      0.0067171000
_diffrn_orient_matrix_UB_31      -0.0638921000
_diffrn_orient_matrix_UB_32      0.0246104000
_diffrn_orient_matrix_UB_33      0.0107431000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5709
_reflns_number_total             8179
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+0.3192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1356
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C42(H42A,H42B), C41(H41A,H41B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C24(H24), C25(H25), C34(H34), C9(H9), C32(H32), C6(H6),
 C5(H5), C7(H7), C28(H28), C15(H15), C38(H38), C4(H4), C30(H30), C13(H13),
 C3(H3), C29(H29), C31(H31), C35(H35), C19(H19), C18(H18), C16(H16), C11(H11),
 C37(H37), C10(H10), C12(H12), C17(H17), C36(H36)
2.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C21 C 0.26244(15) 0.11837(14) 0.43125(13) 0.0177(4) Uani 1 1 d . . . . .
H21 H 0.1843 0.0915 0.4700 0.021 Uiso 1 1 calc R . . . .
C1 C 0.31262(15) 0.20027(14) 0.56978(12) 0.0165(3) Uani 1 1 d . . . . .
C20 C 0.36576(15) 0.12950(14) 0.49018(12) 0.0167(3) Uani 1 1 d . . . . .
H20 H 0.3922 0.0532 0.5320 0.020 Uiso 1 1 calc R . . . .
C22 C 0.27418(15) 0.14415(14) 0.32736(13) 0.0181(4) Uani 1 1 d . . . . .
H22 H 0.2045 0.1346 0.2974 0.022 Uiso 1 1 calc R . . . .
C24 C 0.49530(15) 0.20050(15) 0.31267(13) 0.0191(4) Uani 1 1 d . . . . .
H24 H 0.5726 0.2280 0.2727 0.023 Uiso 1 1 calc R . . . .
C25 C 0.48417(15) 0.17547(14) 0.41684(13) 0.0186(4) Uani 1 1 d . . . . .
H25 H 0.5539 0.1872 0.4455 0.022 Uiso 1 1 calc R . . . .
C33 C 0.29865(15) 0.20341(15) 0.09589(13) 0.0196(4) Uani 1 1 d . . . . .
C27 C 0.53094(15) 0.24206(15) 0.08323(13) 0.0191(4) Uani 1 1 d . . . . .
C23 C 0.39232(15) 0.18693(14) 0.25845(13) 0.0178(4) Uani 1 1 d . . . . .
C34 C 0.32024(17) 0.13810(16) 0.02671(14) 0.0249(4) Uani 1 1 d . . . . .
H34 H 0.3997 0.0963 0.0194 0.030 Uiso 1 1 calc R . . . .
C2 C 0.40934(15) 0.19281(14) 0.64558(12) 0.0172(4) Uani 1 1 d . . . . .
C9 C 0.38500(17) 0.39695(15) 0.47175(13) 0.0226(4) Uani 1 1 d . . . . .
H9 H 0.4614 0.3758 0.5016 0.027 Uiso 1 1 calc R . . . .
C32 C 0.53561(16) 0.34585(16) 0.00520(13) 0.0224(4) Uani 1 1 d . . . . .
H32 H 0.4609 0.3950 -0.0021 0.027 Uiso 1 1 calc R . . . .
C6 C 0.46500(17) 0.26191(15) 0.78003(13) 0.0241(4) Uani 1 1 d . . . . .
H6 H 0.4481 0.3131 0.8189 0.029 Uiso 1 1 calc R . . . .
C5 C 0.56859(17) 0.18095(16) 0.79617(13) 0.0241(4) Uani 1 1 d . . . . .
H5 H 0.6216 0.1773 0.8457 0.029 Uiso 1 1 calc R . . . .
C8 C 0.28793(16) 0.32182(14) 0.50023(13) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.38651(16) 0.26708(15) 0.70645(13) 0.0205(4) Uani 1 1 d . . . . .
H7 H 0.3166 0.3215 0.6972 0.025 Uiso 1 1 calc R . . . .
C26 C 0.40545(15) 0.20996(14) 0.15244(13) 0.0185(4) Uani 1 1 d . . . . .
C14 C 0.18989(15) 0.14942(15) 0.64256(13) 0.0182(4) Uani 1 1 d . . . . .
C28 C 0.64295(16) 0.16902(16) 0.09127(14) 0.0235(4) Uani 1 1 d . . . . .
H28 H 0.6414 0.0993 0.1423 0.028 Uiso 1 1 calc R . . . .
C15 C 0.08475(16) 0.21642(16) 0.67648(14) 0.0241(4) Uani 1 1 d . . . . .
H15 H 0.0857 0.2946 0.6526 0.029 Uiso 1 1 calc R . . . .
C38 C 0.17937(16) 0.26577(16) 0.10470(14) 0.0260(4) Uani 1 1 d . . . . .
H38 H 0.1633 0.3102 0.1501 0.031 Uiso 1 1 calc R . . . .
C4 C 0.59220(17) 0.10550(16) 0.73769(14) 0.0247(4) Uani 1 1 d . . . . .
H4 H 0.6612 0.0504 0.7482 0.030 Uiso 1 1 calc R . . . .
C30 C 0.76101(17) 0.30313(17) -0.05180(14) 0.0272(4) Uani 1 1 d . . . . .
H30 H 0.8382 0.3237 -0.0963 0.033 Uiso 1 1 calc R . . . .
C13 C 0.17563(17) 0.35640(15) 0.45217(14) 0.0237(4) Uani 1 1 d . . . . .
H13 H 0.1098 0.3075 0.4682 0.028 Uiso 1 1 calc R . . . .
C3 C 0.51347(16) 0.11157(15) 0.66335(13) 0.0218(4) Uani 1 1 d . . . . .
H3 H 0.5307 0.0602 0.6246 0.026 Uiso 1 1 calc R . . . .
C29 C 0.75740(16) 0.19951(17) 0.02357(14) 0.0266(4) Uani 1 1 d . . . . .
H29 H 0.8318 0.1499 0.0291 0.032 Uiso 1 1 calc R . . . .
C31 C 0.65002(17) 0.37638(17) -0.06132(14) 0.0263(4) Uani 1 1 d . . . . .
H31 H 0.6523 0.4461 -0.1124 0.032 Uiso 1 1 calc R . . . .
C35 C 0.22494(18) 0.13487(18) -0.03104(14) 0.0302(5) Uani 1 1 d . . . . .
H35 H 0.2403 0.0905 -0.0764 0.036 Uiso 1 1 calc R . . . .
C19 C 0.18545(16) 0.03301(16) 0.68381(13) 0.0228(4) Uani 1 1 d . . . . .
H19 H 0.2555 -0.0137 0.6643 0.027 Uiso 1 1 calc R . . . .
C18 C 0.08014(17) -0.01532(17) 0.75286(14) 0.0276(4) Uani 1 1 d . . . . .
H18 H 0.0795 -0.0935 0.7786 0.033 Uiso 1 1 calc R . . . .
C16 C -0.02141(17) 0.16763(18) 0.74560(14) 0.0294(4) Uani 1 1 d . . . . .
H16 H -0.0914 0.2136 0.7663 0.035 Uiso 1 1 calc R . . . .
C11 C 0.2579(2) 0.53573(16) 0.35465(15) 0.0319(5) Uani 1 1 d . . . . .
H11 H 0.2476 0.6068 0.3068 0.038 Uiso 1 1 calc R . . . .
C37 C 0.08397(17) 0.26233(18) 0.04631(15) 0.0326(5) Uani 1 1 d . . . . .
H37 H 0.0043 0.3040 0.0530 0.039 Uiso 1 1 calc R . . . .
C10 C 0.37021(19) 0.50254(16) 0.39983(14) 0.0284(4) Uani 1 1 d . . . . .
H10 H 0.4365 0.5513 0.3820 0.034 Uiso 1 1 calc R . . . .
C12 C 0.16093(19) 0.46216(17) 0.38123(15) 0.0313(5) Uani 1 1 d . . . . .
H12 H 0.0848 0.4840 0.3511 0.038 Uiso 1 1 calc R . . . .
C43 C 0.17963(18) 0.72609(17) 0.52618(16) 0.0321(5) Uani 1 1 d . . . . .
H43A H 0.2714 0.7150 0.5001 0.039 Uiso 1 1 calc R . . . .
H43B H 0.1306 0.6885 0.4939 0.039 Uiso 1 1 calc R . . . .
C17 C -0.02428(17) 0.05247(18) 0.78369(14) 0.0293(5) Uani 1 1 d . . . . .
H17 H -0.0958 0.0204 0.8298 0.035 Uiso 1 1 calc R . . . .
C36 C 0.10739(18) 0.19703(19) -0.02173(14) 0.0334(5) Uani 1 1 d . . . . .
H36 H 0.0438 0.1951 -0.0612 0.040 Uiso 1 1 calc R . . . .
C42 C 0.1570(2) 0.67348(17) 0.64521(17) 0.0369(5) Uani 1 1 d . . . . .
H42A H 0.2043 0.7130 0.6769 0.044 Uiso 1 1 calc R . . . .
H42B H 0.0650 0.6843 0.6705 0.044 Uiso 1 1 calc R . . . .
C41 C 0.1990(2) 0.54953(18) 0.68044(17) 0.0403(5) Uani 1 1 d . . . . .
H41A H 0.2927 0.5392 0.6616 0.048 Uiso 1 1 calc R . . . .
H41B H 0.1584 0.5108 0.6435 0.048 Uiso 1 1 calc R . . . .
C44 C 0.1383(2) 0.85030(18) 0.49608(18) 0.0401(5) Uani 1 1 d . . . . .
H44A H 0.0486 0.8617 0.5246 0.060 Uiso 1 1 calc GR . . . .
H44B H 0.1485 0.8801 0.4211 0.060 Uiso 1 1 calc GR . . . .
H44C H 0.1915 0.8885 0.5234 0.060 Uiso 1 1 calc GR . . . .
C40 C 0.1636(2) 0.49603(19) 0.79803(17) 0.0444(6) Uani 1 1 d . . . . .
H40A H 0.0717 0.5141 0.8183 0.053 Uiso 1 1 calc R . . . .
H40B H 0.1780 0.4146 0.8137 0.053 Uiso 1 1 calc R . . . .
C39 C 0.2414(3) 0.5352(2) 0.86163(19) 0.0540(7) Uani 1 1 d . . . . .
H39A H 0.3327 0.5212 0.8394 0.081 Uiso 1 1 calc GR . . . .
H39B H 0.2200 0.4950 0.9345 0.081 Uiso 1 1 calc GR . . . .
H39C H 0.2212 0.6147 0.8517 0.081 Uiso 1 1 calc GR . . . .


_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
C21 H21 0.9300 . ?
C21 C20 1.494(2) . ?
C21 C22 1.330(2) . ?
C1 C20 1.584(2) . ?
C1 C2 1.539(2) . ?
C1 C8 1.537(2) . ?
C1 C14 1.547(2) . ?
C20 H20 0.9800 . ?
C20 C25 1.498(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.461(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.335(2) . ?
C24 C23 1.458(2) . ?
C25 H25 0.9300 . ?
C33 C34 1.395(2) . ?
C33 C26 1.484(2) . ?
C33 C38 1.391(2) . ?
C27 C32 1.397(2) . ?
C27 C26 1.493(2) . ?
C27 C28 1.388(2) . ?
C23 C26 1.361(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.382(2) . ?
C2 C7 1.395(2) . ?
C2 C3 1.391(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.392(2) . ?
C9 C10 1.386(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.382(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.383(3) . ?
C6 C7 1.380(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.382(3) . ?
C8 C13 1.398(2) . ?
C7 H7 0.9300 . ?
C14 C15 1.395(2) . ?
C14 C19 1.391(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(2) . ?
C30 H30 0.9300 . ?
C30 C29 1.379(3) . ?
C30 C31 1.382(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.381(3) . ?
C3 H3 0.9300 . ?
C29 H29 0.9300 . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.376(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.381(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.381(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.377(3) . ?
C11 C12 1.379(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.382(3) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.530(3) . ?
C43 C44 1.504(3) . ?
C17 H17 0.9300 . ?
C36 H36 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.504(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.523(3) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.500(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
C20 C21 H21 117.6 . . ?
C22 C21 H21 117.6 . . ?
C22 C21 C20 124.72(14) . . ?
C2 C1 C20 112.31(13) . . ?
C2 C1 C8 111.82(13) . . ?
C2 C1 C14 103.99(12) . . ?
C8 C1 C20 104.87(13) . . ?
C8 C1 C14 114.13(13) . . ?
C14 C1 C20 109.92(13) . . ?
C21 C20 C1 112.01(13) . . ?
C21 C20 H20 107.0 . . ?
C21 C20 C25 111.11(14) . . ?
C1 C20 H20 107.0 . . ?
C25 C20 C1 112.37(13) . . ?
C25 C20 H20 107.0 . . ?
C21 C22 H22 118.7 . . ?
C21 C22 C23 122.55(16) . . ?
C23 C22 H22 118.7 . . ?
C25 C24 H24 118.4 . . ?
C25 C24 C23 123.30(15) . . ?
C23 C24 H24 118.4 . . ?
C20 C25 H25 118.1 . . ?
C24 C25 C20 123.72(16) . . ?
C24 C25 H25 118.1 . . ?
C34 C33 C26 119.40(15) . . ?
C38 C33 C34 118.43(16) . . ?
C38 C33 C26 122.07(16) . . ?
C32 C27 C26 119.73(15) . . ?
C28 C27 C32 118.63(15) . . ?
C28 C27 C26 121.58(16) . . ?
C24 C23 C22 114.59(14) . . ?
C26 C23 C22 122.38(15) . . ?
C26 C23 C24 123.02(14) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.73(17) . . ?
C35 C34 H34 119.6 . . ?
C7 C2 C1 118.23(15) . . ?
C3 C2 C1 124.42(15) . . ?
C3 C2 C7 117.19(16) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C10 C9 C8 121.38(17) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.78(17) . . ?
C31 C32 H32 119.6 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.29(17) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.08(17) . . ?
C4 C5 H5 120.5 . . ?
C9 C8 C1 120.49(15) . . ?
C9 C8 C13 117.36(16) . . ?
C13 C8 C1 121.61(15) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.69(17) . . ?
C6 C7 H7 119.2 . . ?
C33 C26 C27 114.29(14) . . ?
C23 C26 C33 123.49(14) . . ?
C23 C26 C27 122.21(15) . . ?
C15 C14 C1 122.33(16) . . ?
C19 C14 C1 120.31(15) . . ?
C19 C14 C15 117.15(15) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.42(17) . . ?
C29 C28 H28 119.8 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.77(18) . . ?
C16 C15 H15 119.6 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.59(18) . . ?
C37 C38 H38 119.7 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.38(17) . . ?
C3 C4 H4 119.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.03(16) . . ?
C31 C30 H30 120.0 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 120.99(17) . . ?
C12 C13 H13 119.5 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.37(16) . . ?
C4 C3 H3 119.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.22(17) . . ?
C30 C29 H29 119.9 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 119.90(18) . . ?
C30 C31 H31 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.30(18) . . ?
C36 C35 H35 119.8 . . ?
C14 C19 H19 119.0 . . ?
C18 C19 C14 121.96(17) . . ?
C18 C19 H19 119.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.97(18) . . ?
C17 C18 H18 120.0 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.84(17) . . ?
C17 C16 H16 119.6 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.15(18) . . ?
C12 C11 H11 120.4 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.04(18) . . ?
C36 C37 H37 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.36(18) . . ?
C11 C10 H10 119.8 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.74(19) . . ?
C11 C12 H12 119.6 . . ?
H43A C43 H43B 108.0 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C44 C43 C42 111.29(17) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.27(16) . . ?
C16 C17 H17 120.4 . . ?
C35 C36 C37 119.91(18) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C41 C42 C43 113.82(17) . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C42 C41 C40 113.10(18) . . ?
H41A C41 H41B 107.8 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C39 C40 C41 112.91(19) . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
C21 C20 C25 C24 -1.3(2) . . . . ?
C21 C22 C23 C24 -0.8(2) . . . . ?
C21 C22 C23 C26 177.96(17) . . . . ?
C1 C20 C25 C24 -127.71(17) . . . . ?
C1 C2 C7 C6 176.68(14) . . . . ?
C1 C2 C3 C4 -175.95(15) . . . . ?
C1 C8 C13 C12 -173.14(16) . . . . ?
C1 C14 C15 C16 -177.09(16) . . . . ?
C1 C14 C19 C18 176.94(16) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C20 C1 C2 C7 168.23(14) . . . . ?
C20 C1 C2 C3 -16.6(2) . . . . ?
C20 C1 C8 C9 -91.48(17) . . . . ?
C20 C1 C8 C13 79.86(18) . . . . ?
C20 C1 C14 C15 -143.61(16) . . . . ?
C20 C1 C14 C19 41.8(2) . . . . ?
C22 C21 C20 C1 127.53(17) . . . . ?
C22 C21 C20 C25 0.9(2) . . . . ?
C22 C23 C26 C33 5.3(3) . . . . ?
C22 C23 C26 C27 -173.45(16) . . . . ?
C24 C23 C26 C33 -176.01(16) . . . . ?
C24 C23 C26 C27 5.2(3) . . . . ?
C25 C24 C23 C22 0.4(2) . . . . ?
C25 C24 C23 C26 -178.34(17) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C33 C38 C37 C36 -0.4(3) . . . . ?
C27 C32 C31 C30 0.8(3) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C23 C24 C25 C20 0.7(3) . . . . ?
C34 C33 C26 C27 52.3(2) . . . . ?
C34 C33 C26 C23 -126.60(19) . . . . ?
C34 C33 C38 C37 0.4(3) . . . . ?
C34 C35 C36 C37 -0.5(3) . . . . ?
C2 C1 C20 C21 168.84(13) . . . . ?
C2 C1 C20 C25 -65.26(18) . . . . ?
C2 C1 C8 C9 30.5(2) . . . . ?
C2 C1 C8 C13 -158.18(15) . . . . ?
C2 C1 C14 C15 95.97(18) . . . . ?
C2 C1 C14 C19 -78.66(18) . . . . ?
C9 C8 C13 C12 -1.6(3) . . . . ?
C32 C27 C26 C33 60.4(2) . . . . ?
C32 C27 C26 C23 -120.72(19) . . . . ?
C32 C27 C28 C29 0.7(3) . . . . ?
C6 C5 C4 C3 0.4(3) . . . . ?
C5 C6 C7 C2 -0.8(3) . . . . ?
C5 C4 C3 C2 -0.1(3) . . . . ?
C8 C1 C20 C21 -69.52(16) . . . . ?
C8 C1 C20 C25 56.38(17) . . . . ?
C8 C1 C2 C7 50.64(19) . . . . ?
C8 C1 C2 C3 -134.15(16) . . . . ?
C8 C1 C14 C15 -26.1(2) . . . . ?
C8 C1 C14 C19 159.24(15) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C8 C13 C12 C11 1.1(3) . . . . ?
C7 C2 C3 C4 -0.7(2) . . . . ?
C7 C6 C5 C4 0.0(3) . . . . ?
C26 C33 C34 C35 -176.72(16) . . . . ?
C26 C33 C38 C37 176.51(16) . . . . ?
C26 C27 C32 C31 -178.59(16) . . . . ?
C26 C27 C28 C29 177.86(17) . . . . ?
C14 C1 C20 C21 53.59(18) . . . . ?
C14 C1 C20 C25 179.49(14) . . . . ?
C14 C1 C2 C7 -72.98(18) . . . . ?
C14 C1 C2 C3 102.23(17) . . . . ?
C14 C1 C8 C9 148.18(15) . . . . ?
C14 C1 C8 C13 -40.5(2) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C14 C19 C18 C17 -0.7(3) . . . . ?
C28 C27 C32 C31 -1.3(3) . . . . ?
C28 C27 C26 C33 -116.77(18) . . . . ?
C28 C27 C26 C23 62.1(2) . . . . ?
C15 C14 C19 C18 2.0(3) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C38 C33 C34 C35 -0.5(3) . . . . ?
C38 C33 C26 C27 -123.84(18) . . . . ?
C38 C33 C26 C23 57.3(2) . . . . ?
C38 C37 C36 C35 0.4(3) . . . . ?
C3 C2 C7 C6 1.1(2) . . . . ?
C29 C30 C31 C32 0.3(3) . . . . ?
C31 C30 C29 C28 -1.0(3) . . . . ?
C19 C14 C15 C16 -2.3(3) . . . . ?
C19 C18 C17 C16 -0.5(3) . . . . ?
C10 C9 C8 C1 172.66(16) . . . . ?
C10 C9 C8 C13 1.0(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C12 C11 C10 C9 -0.6(3) . . . . ?
C43 C42 C41 C40 -174.30(19) . . . . ?
C42 C41 C40 C39 -69.4(3) . . . . ?
C44 C43 C42 C41 -178.86(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound6
_database_code_depnum_ccdc_archive 'CCDC 1045328'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C51 H39 Fe N2, C7 H8'
_chemical_formula_sum            'C58 H47 Fe N2'
_chemical_formula_weight         827.82
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1232(3)
_cell_length_b                   14.1732(5)
_cell_length_c                   15.1866(5)
_cell_angle_alpha                103.795(3)
_cell_angle_beta                 93.762(3)
_cell_angle_gamma                92.887(3)
_cell_volume                     2106.63(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    104.99(10)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95734
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             870
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21852
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.659
_diffrn_reflns_theta_min         2.954
_diffrn_ambient_temperature      104.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9794
_reflns_number_total             11402
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         11402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+1.5726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1186
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19), C5(H5), C4(H4), C1(H1), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C23(H23), C24(H24), C26(H26), C11(H11), C9(H9), C8(H8), C25(H25),
 C27(H27), C29(H29), C10(H10), C28(H28), C12(H12), C13(H13), C14(H14), C15(H15),
  C54(H54), C55(H55), C57(H57), C56(H56), C58(H58), C39(H39), C35(H35),
 C42(H42), C45(H45), C41(H41), C36(H36), C38(H38), C37(H37), C44(H44), C43(H43),
  C51(H51), C47(H47), C50(H50), C49(H49), C48(H48)
2.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.02353(3) 0.26328(2) 0.19582(2) 0.01437(7) Uani 1 1 d . . . . .
C20 C -0.11929(19) 0.13093(12) 0.12827(11) 0.0179(3) Uani 1 1 d . . . . .
H20 H -0.1152 0.1167 0.0608 0.021 Uiso 1 1 calc R . . . .
C22 C -0.07628(17) 0.05390(12) 0.26059(11) 0.0146(3) Uani 1 1 d . . . . .
C7 C 0.01897(18) 0.48504(12) 0.16666(11) 0.0167(3) Uani 1 1 d . . . . .
C30 C -0.32728(18) 0.16289(12) 0.38384(12) 0.0191(3) Uani 1 1 d . . . . .
H30 H -0.2941 0.1417 0.4353 0.023 Uiso 1 1 calc R . . . .
C23 C -0.04936(18) -0.02817(12) 0.29243(12) 0.0174(3) Uani 1 1 d . . . . .
H23 H -0.0444 -0.0239 0.3560 0.021 Uiso 1 1 calc R . . . .
C17 C -0.24361(17) 0.17028(12) 0.31652(12) 0.0156(3) Uani 1 1 d . . . . .
C6 C -0.05641(18) 0.41482(12) 0.09778(11) 0.0165(3) Uani 1 1 d . . . . .
C21 C -0.08631(18) 0.04825(12) 0.16680(11) 0.0168(3) Uani 1 1 d . . . . .
C19 C -0.21312(19) 0.20004(12) 0.16101(12) 0.0187(3) Uani 1 1 d . . . . .
H19 H -0.2615 0.2237 0.1117 0.022 Uiso 1 1 calc R . . . .
C24 C -0.0297(2) -0.11606(13) 0.23257(12) 0.0216(4) Uani 1 1 d . . . . .
H24 H -0.0115 -0.1716 0.2549 0.026 Uiso 1 1 calc R . . . .
C26 C -0.0648(2) -0.04085(13) 0.10753(12) 0.0219(4) Uani 1 1 d . . . . .
H26 H -0.0696 -0.0458 0.0439 0.026 Uiso 1 1 calc R . . . .
C18 C -0.29236(18) 0.19834(12) 0.23855(12) 0.0181(3) Uani 1 1 d . . . . .
C11 C -0.16058(19) 0.44543(14) 0.04849(13) 0.0215(4) Uani 1 1 d . . . . .
H11 H -0.2130 0.3986 0.0026 0.026 Uiso 1 1 calc R . . . .
C9 C -0.1127(2) 0.61120(14) 0.13140(14) 0.0271(4) Uani 1 1 d . . . . .
H9 H -0.1310 0.6779 0.1425 0.033 Uiso 1 1 calc R . . . .
C8 C -0.0094(2) 0.58264(13) 0.18179(13) 0.0222(4) Uani 1 1 d . . . . .
H8 H 0.0427 0.6302 0.2272 0.027 Uiso 1 1 calc R . . . .
C25 C -0.0369(2) -0.12203(13) 0.13962(13) 0.0251(4) Uani 1 1 d . . . . .
H25 H -0.0226 -0.1817 0.0981 0.030 Uiso 1 1 calc R . . . .
C27 C -0.4247(2) 0.22279(14) 0.23332(14) 0.0243(4) Uani 1 1 d . . . . .
H27 H -0.4589 0.2438 0.1820 0.029 Uiso 1 1 calc R . . . .
C29 C -0.4587(2) 0.18602(14) 0.37701(14) 0.0245(4) Uani 1 1 d . . . . .
H29 H -0.5152 0.1807 0.4234 0.029 Uiso 1 1 calc R . . . .
C10 C -0.1891(2) 0.54242(14) 0.06496(14) 0.0258(4) Uani 1 1 d . . . . .
H10 H -0.2605 0.5616 0.0309 0.031 Uiso 1 1 calc R . . . .
C28 C -0.5064(2) 0.21684(14) 0.30181(15) 0.0272(4) Uani 1 1 d . . . . .
H28 H -0.5956 0.2340 0.2971 0.033 Uiso 1 1 calc R . . . .
C5 C -0.03340(19) 0.31059(12) 0.07783(11) 0.0179(3) Uani 1 1 d . . . . .
H5 H -0.0960 0.2694 0.0282 0.022 Uiso 1 1 calc R . . . .
C4 C 0.0900(2) 0.26984(13) 0.08882(11) 0.0197(4) Uani 1 1 d . . . . .
H4 H 0.0942 0.2046 0.0460 0.024 Uiso 1 1 calc R . . . .
C3 C 0.2196(2) 0.32570(13) 0.10710(12) 0.0207(4) Uani 1 1 d . . . . .
C12 C 0.3248(2) 0.28983(16) 0.05624(14) 0.0283(4) Uani 1 1 d . . . . .
H12 H 0.3138 0.2274 0.0152 0.034 Uiso 1 1 calc R . . . .
C13 C 0.4446(2) 0.34426(19) 0.06502(16) 0.0353(5) Uani 1 1 d . . . . .
H13 H 0.5143 0.3196 0.0290 0.042 Uiso 1 1 calc R . . . .
C14 C 0.4634(2) 0.43472(19) 0.12622(16) 0.0359(5) Uani 1 1 d . . . . .
H14 H 0.5455 0.4720 0.1322 0.043 Uiso 1 1 calc R . . . .
C2 C 0.23965(19) 0.41670(13) 0.16985(12) 0.0201(4) Uani 1 1 d . . . . .
C15 C 0.3607(2) 0.47034(16) 0.17874(14) 0.0277(4) Uani 1 1 d . . . . .
H15 H 0.3735 0.5319 0.2211 0.033 Uiso 1 1 calc R . . . .
C1 C 0.12644(18) 0.45366(12) 0.22562(11) 0.0175(3) Uani 1 1 d . . . . .
H1 H 0.1603 0.5106 0.2761 0.021 Uiso 1 1 calc R . . . .
C54 C 0.3281(4) 0.8331(4) 0.1436(3) 0.0925(14) Uani 1 1 d . . . . .
H54 H 0.2349 0.8258 0.1287 0.111 Uiso 1 1 calc R . . . .
C55 C 0.3922(5) 0.7569(4) 0.1688(3) 0.0978(14) Uani 1 1 d . . . . .
H55 H 0.3401 0.6998 0.1706 0.117 Uiso 1 1 calc R . . . .
C57 C 0.5922(5) 0.8469(6) 0.1842(3) 0.124(2) Uani 1 1 d . . . . .
H57 H 0.6859 0.8532 0.1963 0.149 Uiso 1 1 calc R . . . .
C53 C 0.3973(5) 0.9188(4) 0.1398(3) 0.1126(19) Uani 1 1 d . . . . .
C56 C 0.5254(6) 0.7604(5) 0.1909(3) 0.125(2) Uani 1 1 d . . . . .
H56 H 0.5685 0.7093 0.2090 0.149 Uiso 1 1 calc R . . . .
C52 C 0.3311(7) 1.0057(4) 0.1077(5) 0.180(4) Uani 1 1 d . . . . .
H52A H 0.2398 0.9848 0.0826 0.270 Uiso 1 1 calc GR . . . .
H52B H 0.3821 1.0239 0.0608 0.270 Uiso 1 1 calc GR . . . .
H52C H 0.3308 1.0619 0.1597 0.270 Uiso 1 1 calc GR . . . .
C58 C 0.5276(5) 0.9286(4) 0.1596(3) 0.0976(15) Uani 1 1 d . . . . .
H58 H 0.5776 0.9867 0.1580 0.117 Uiso 1 1 calc R . . . .
C34 C 0.18468(17) 0.36484(12) 0.53437(11) 0.0141(3) Uani 1 1 d . . . . .
C39 C 0.14372(18) 0.43371(13) 0.60752(12) 0.0181(3) Uani 1 1 d . . . . .
H39 H 0.0538 0.4304 0.6216 0.022 Uiso 1 1 calc R . . . .
C35 C 0.31828(18) 0.37168(13) 0.51708(13) 0.0202(4) Uani 1 1 d . . . . .
H35 H 0.3498 0.3252 0.4684 0.024 Uiso 1 1 calc R . . . .
C42 C 0.27258(18) 0.04173(13) 0.39852(14) 0.0220(4) Uani 1 1 d . . . . .
H42 H 0.2915 -0.0014 0.3433 0.026 Uiso 1 1 calc R . . . .
C45 C 0.21864(19) 0.16868(14) 0.55846(13) 0.0216(4) Uani 1 1 d . . . . .
H45 H 0.2022 0.2126 0.6139 0.026 Uiso 1 1 calc R . . . .
C41 C 0.19844(17) 0.12157(12) 0.39596(12) 0.0172(3) Uani 1 1 d . . . . .
H41 H 0.1681 0.1324 0.3389 0.021 Uiso 1 1 calc R . . . .
C36 C 0.40542(19) 0.44504(14) 0.56972(14) 0.0247(4) Uani 1 1 d . . . . .
H36 H 0.4957 0.4483 0.5565 0.030 Uiso 1 1 calc R . . . .
C40 C 0.16824(17) 0.18567(12) 0.47580(12) 0.0156(3) Uani 1 1 d . . . . .
C38 C 0.2318(2) 0.50738(14) 0.66041(13) 0.0247(4) Uani 1 1 d . . . . .
H38 H 0.2012 0.5534 0.7098 0.030 Uiso 1 1 calc R . . . .
C37 C 0.3627(2) 0.51401(14) 0.64169(14) 0.0252(4) Uani 1 1 d . . . . .
H37 H 0.4226 0.5647 0.6772 0.030 Uiso 1 1 calc R . . . .
C44 C 0.2920(2) 0.08903(15) 0.56100(15) 0.0263(4) Uani 1 1 d . . . . .
H44 H 0.3240 0.0784 0.6178 0.032 Uiso 1 1 calc R . . . .
C43 C 0.31866(19) 0.02485(14) 0.48047(15) 0.0257(4) Uani 1 1 d . . . . .
H43 H 0.3681 -0.0301 0.4819 0.031 Uiso 1 1 calc R . . . .
C46 C -0.04190(17) 0.27929(12) 0.51947(11) 0.0143(3) Uani 1 1 d . . . . .
C51 C -0.07959(18) 0.21865(13) 0.57467(11) 0.0176(3) Uani 1 1 d . . . . .
H51 H -0.0237 0.1694 0.5839 0.021 Uiso 1 1 calc R . . . .
C47 C -0.12837(17) 0.34906(12) 0.50549(12) 0.0175(3) Uani 1 1 d . . . . .
H47 H -0.1057 0.3901 0.4669 0.021 Uiso 1 1 calc R . . . .
C50 C -0.19819(19) 0.22931(14) 0.61657(12) 0.0217(4) Uani 1 1 d . . . . .
H50 H -0.2219 0.1878 0.6546 0.026 Uiso 1 1 calc R . . . .
C49 C -0.28200(19) 0.30006(14) 0.60329(13) 0.0240(4) Uani 1 1 d . . . . .
H49 H -0.3624 0.3077 0.6323 0.029 Uiso 1 1 calc R . . . .
C48 C -0.24631(19) 0.35943(14) 0.54684(13) 0.0226(4) Uani 1 1 d . . . . .
H48 H -0.3034 0.4076 0.5365 0.027 Uiso 1 1 calc R . . . .
C31 C 0.11990(17) 0.37265(12) 0.34959(11) 0.0146(3) Uani 1 1 d . . . . .
H31A H 0.1014 0.4333 0.3937 0.018 Uiso 1 1 calc R . . . .
H31B H 0.2174 0.3695 0.3500 0.018 Uiso 1 1 calc R . . . .
C32 C 0.06423(16) 0.29008(11) 0.37841(11) 0.0128(3) Uani 1 1 d . . . . .
N1 N 0.07018(16) 0.37636(10) 0.26453(9) 0.0177(3) Uani 1 1 d . . . . .
C16 C -0.09948(17) 0.14810(11) 0.32795(11) 0.0138(3) Uani 1 1 d . . . . .
H16 H -0.0787 0.1408 0.3912 0.017 Uiso 1 1 calc R . . . .
C33 C 0.09212(17) 0.27831(11) 0.47650(11) 0.0130(3) Uani 1 1 d . . . . .
N2 N -0.01462(15) 0.23042(10) 0.31314(9) 0.0139(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C20 2.0686(17) . ?
Fe1 C19 2.0576(18) . ?
Fe1 C5 2.0559(16) . ?
Fe1 C4 2.0680(18) . ?
Fe1 N1 1.8647(15) . ?
Fe1 N2 1.9438(14) . ?
C20 H20 1.0000 . ?
C20 C21 1.472(2) . ?
C20 C19 1.426(3) . ?
C22 C23 1.394(2) . ?
C22 C21 1.404(2) . ?
C22 C16 1.515(2) . ?
C7 C6 1.410(2) . ?
C7 C8 1.395(2) . ?
C7 C1 1.515(2) . ?
C30 H30 0.9500 . ?
C30 C17 1.389(2) . ?
C30 C29 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(2) . ?
C17 C18 1.404(2) . ?
C17 C16 1.515(2) . ?
C6 C11 1.399(3) . ?
C6 C5 1.469(2) . ?
C21 C26 1.401(2) . ?
C19 H19 1.0000 . ?
C19 C18 1.472(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.387(3) . ?
C18 C27 1.403(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.389(3) . ?
C9 C10 1.385(3) . ?
C8 H8 0.9500 . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.384(3) . ?
C10 H10 0.9500 . ?
C28 H28 0.9500 . ?
C5 H5 1.0000 . ?
C5 C4 1.419(3) . ?
C4 H4 1.0000 . ?
C4 C3 1.473(3) . ?
C3 C12 1.401(3) . ?
C3 C2 1.405(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C2 C15 1.390(3) . ?
C2 C1 1.510(3) . ?
C15 H15 0.9500 . ?
C1 H1 1.0000 . ?
C1 N1 1.471(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.404(7) . ?
C54 C53 1.386(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.363(7) . ?
C57 H57 0.9500 . ?
C57 C56 1.398(9) . ?
C57 C58 1.469(8) . ?
C53 C52 1.591(8) . ?
C53 C58 1.326(6) . ?
C56 H56 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C58 H58 0.9500 . ?
C34 C39 1.394(2) . ?
C34 C35 1.397(2) . ?
C34 C33 1.555(2) . ?
C39 H39 0.9500 . ?
C39 C38 1.394(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.396(2) . ?
C42 C43 1.379(3) . ?
C45 H45 0.9500 . ?
C45 C40 1.402(2) . ?
C45 C44 1.389(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.393(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C40 C33 1.554(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.376(3) . ?
C37 H37 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.390(3) . ?
C43 H43 0.9500 . ?
C46 C51 1.393(2) . ?
C46 C47 1.397(2) . ?
C46 C33 1.543(2) . ?
C51 H51 0.9500 . ?
C51 C50 1.393(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.388(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.388(3) . ?
C48 H48 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.445(2) . ?
C31 N1 1.369(2) . ?
C32 C33 1.547(2) . ?
C32 N2 1.328(2) . ?
C16 H16 1.0000 . ?
C16 N2 1.483(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Fe1 C20 40.42(7) . . ?
C19 Fe1 C4 116.06(7) . . ?
C5 Fe1 C20 90.77(7) . . ?
C5 Fe1 C19 89.04(7) . . ?
C5 Fe1 C4 40.25(7) . . ?
C4 Fe1 C20 93.19(7) . . ?
N1 Fe1 C20 174.51(7) . . ?
N1 Fe1 C19 141.96(7) . . ?
N1 Fe1 C5 94.15(7) . . ?
N1 Fe1 C4 89.00(7) . . ?
N1 Fe1 N2 81.57(6) . . ?
N2 Fe1 C20 93.62(6) . . ?
N2 Fe1 C19 92.71(7) . . ?
N2 Fe1 C5 174.97(6) . . ?
N2 Fe1 C4 141.66(7) . . ?
Fe1 C20 H20 113.2 . . ?
C21 C20 Fe1 114.92(12) . . ?
C21 C20 H20 113.2 . . ?
C19 C20 Fe1 69.38(10) . . ?
C19 C20 H20 113.2 . . ?
C19 C20 C21 125.49(16) . . ?
C23 C22 C21 120.22(15) . . ?
C23 C22 C16 119.35(14) . . ?
C21 C22 C16 120.39(14) . . ?
C6 C7 C1 119.93(15) . . ?
C8 C7 C6 119.46(17) . . ?
C8 C7 C1 120.58(16) . . ?
C17 C30 H30 119.5 . . ?
C17 C30 C29 121.03(17) . . ?
C29 C30 H30 119.5 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.89(16) . . ?
C24 C23 H23 119.6 . . ?
C30 C17 C18 120.13(17) . . ?
C30 C17 C16 119.57(15) . . ?
C18 C17 C16 120.31(15) . . ?
C7 C6 C5 122.86(16) . . ?
C11 C6 C7 118.46(16) . . ?
C11 C6 C5 118.63(16) . . ?
C22 C21 C20 123.13(15) . . ?
C26 C21 C20 118.87(15) . . ?
C26 C21 C22 118.00(15) . . ?
Fe1 C19 H19 113.4 . . ?
C20 C19 Fe1 70.20(10) . . ?
C20 C19 H19 113.4 . . ?
C20 C19 C18 124.55(15) . . ?
C18 C19 Fe1 114.77(12) . . ?
C18 C19 H19 113.4 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.39(16) . . ?
C25 C24 H24 120.3 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.53(16) . . ?
C25 C26 H26 119.2 . . ?
C17 C18 C19 123.32(17) . . ?
C27 C18 C17 118.09(17) . . ?
C27 C18 C19 118.56(16) . . ?
C6 C11 H11 119.2 . . ?
C10 C11 C6 121.57(18) . . ?
C10 C11 H11 119.2 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.01(17) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.90(18) . . ?
C9 C8 H8 119.5 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.95(16) . . ?
C26 C25 H25 120.0 . . ?
C18 C27 H27 119.4 . . ?
C28 C27 C18 121.11(18) . . ?
C28 C27 H27 119.4 . . ?
C30 C29 H29 120.4 . . ?
C28 C29 C30 119.20(18) . . ?
C28 C29 H29 120.4 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.57(19) . . ?
C9 C10 H10 120.2 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.39(19) . . ?
C29 C28 H28 119.8 . . ?
Fe1 C5 H5 113.8 . . ?
C6 C5 Fe1 110.22(11) . . ?
C6 C5 H5 113.8 . . ?
C4 C5 Fe1 70.33(10) . . ?
C4 C5 C6 126.25(16) . . ?
C4 C5 H5 113.8 . . ?
Fe1 C4 H4 112.3 . . ?
C5 C4 Fe1 69.42(10) . . ?
C5 C4 H4 112.3 . . ?
C5 C4 C3 124.60(16) . . ?
C3 C4 Fe1 119.47(12) . . ?
C3 C4 H4 112.3 . . ?
C12 C3 C4 118.92(18) . . ?
C12 C3 C2 118.63(19) . . ?
C2 C3 C4 122.34(17) . . ?
C3 C12 H12 119.6 . . ?
C13 C12 C3 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(2) . . ?
C15 C14 H14 120.3 . . ?
C3 C2 C1 118.13(16) . . ?
C15 C2 C3 120.01(18) . . ?
C15 C2 C1 121.86(17) . . ?
C14 C15 H15 119.6 . . ?
C2 C15 C14 120.7(2) . . ?
C2 C15 H15 119.6 . . ?
C7 C1 H1 109.2 . . ?
C2 C1 C7 110.23(14) . . ?
C2 C1 H1 109.2 . . ?
N1 C1 C7 109.18(14) . . ?
N1 C1 C2 109.86(14) . . ?
N1 C1 H1 109.2 . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.7(5) . . ?
C54 C55 H55 118.3 . . ?
C56 C55 C54 123.4(6) . . ?
C56 C55 H55 118.3 . . ?
C56 C57 H57 117.7 . . ?
C56 C57 C58 124.6(5) . . ?
C58 C57 H57 117.7 . . ?
C54 C53 C52 123.9(5) . . ?
C58 C53 C54 119.2(6) . . ?
C58 C53 C52 116.8(5) . . ?
C55 C56 C57 113.2(7) . . ?
C55 C56 H56 123.4 . . ?
C57 C56 H56 123.4 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C57 C58 H58 121.1 . . ?
C53 C58 C57 117.9(5) . . ?
C53 C58 H58 121.1 . . ?
C39 C34 C35 117.27(16) . . ?
C39 C34 C33 123.34(15) . . ?
C35 C34 C33 119.26(15) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 C34 121.43(17) . . ?
C38 C39 H39 119.3 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.11(17) . . ?
C36 C35 H35 119.4 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C43 C42 C41 120.63(18) . . ?
C40 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C40 121.40(18) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 C42 121.04(17) . . ?
C40 C41 H41 119.5 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.95(18) . . ?
C37 C36 H36 119.5 . . ?
C45 C40 C33 119.36(15) . . ?
C41 C40 C45 117.52(16) . . ?
C41 C40 C33 122.93(15) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.61(18) . . ?
C37 C38 H38 119.7 . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.62(18) . . ?
C38 C37 H37 120.7 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.07(18) . . ?
C43 C44 H44 120.0 . . ?
C42 C43 C44 119.31(17) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C51 C46 C47 117.92(16) . . ?
C51 C46 C33 124.47(15) . . ?
C47 C46 C33 117.53(14) . . ?
C46 C51 H51 119.6 . . ?
C46 C51 C50 120.83(17) . . ?
C50 C51 H51 119.6 . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.23(17) . . ?
C48 C47 H47 119.4 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.57(17) . . ?
C49 C50 H50 119.7 . . ?
C50 C49 H49 120.6 . . ?
C50 C49 C48 118.88(17) . . ?
C48 C49 H49 120.6 . . ?
C47 C48 C49 120.54(18) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
N1 C31 H31A 109.0 . . ?
N1 C31 H31B 109.0 . . ?
N1 C31 C32 112.92(15) . . ?
C31 C32 C33 121.84(14) . . ?
N2 C32 C31 112.44(14) . . ?
N2 C32 C33 125.67(14) . . ?
C1 N1 Fe1 123.96(11) . . ?
C31 N1 Fe1 115.71(11) . . ?
C31 N1 C1 117.64(14) . . ?
C22 C16 C17 109.34(13) . . ?
C22 C16 H16 109.2 . . ?
C17 C16 H16 109.2 . . ?
N2 C16 C22 111.08(13) . . ?
N2 C16 C17 108.74(13) . . ?
N2 C16 H16 109.2 . . ?
C40 C33 C34 105.58(13) . . ?
C46 C33 C34 108.30(13) . . ?
C46 C33 C40 114.40(13) . . ?
C46 C33 C32 107.47(13) . . ?
C32 C33 C34 110.72(13) . . ?
C32 C33 C40 110.36(13) . . ?
C32 N2 Fe1 115.49(11) . . ?
C32 N2 C16 123.66(14) . . ?
C16 N2 Fe1 120.69(11) . . ?

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
Fe1 C20 C21 C22 43.1(2) . . . . ?
Fe1 C20 C21 C26 -137.48(15) . . . . ?
Fe1 C20 C19 C18 -107.03(17) . . . . ?
Fe1 C19 C18 C17 -45.8(2) . . . . ?
Fe1 C19 C18 C27 136.44(14) . . . . ?
Fe1 C5 C4 C3 -112.30(16) . . . . ?
Fe1 C4 C3 C12 142.78(14) . . . . ?
Fe1 C4 C3 C2 -41.2(2) . . . . ?
C20 C21 C26 C25 -178.30(19) . . . . ?
C20 C19 C18 C17 36.5(3) . . . . ?
C20 C19 C18 C27 -141.33(18) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C22 C21 C26 C25 1.2(3) . . . . ?
C22 C16 N2 Fe1 57.31(17) . . . . ?
C22 C16 N2 C32 -127.47(16) . . . . ?
C7 C6 C11 C10 1.1(3) . . . . ?
C7 C6 C5 Fe1 49.2(2) . . . . ?
C7 C6 C5 C4 -30.7(3) . . . . ?
C7 C1 N1 Fe1 52.61(18) . . . . ?
C7 C1 N1 C31 -146.82(15) . . . . ?
C30 C17 C18 C19 -174.80(15) . . . . ?
C30 C17 C18 C27 3.0(2) . . . . ?
C30 C17 C16 C22 109.95(17) . . . . ?
C30 C17 C16 N2 -128.62(15) . . . . ?
C30 C29 C28 C27 1.2(3) . . . . ?
C23 C22 C21 C20 177.69(17) . . . . ?
C23 C22 C21 C26 -1.7(3) . . . . ?
C23 C22 C16 C17 -111.22(17) . . . . ?
C23 C22 C16 N2 128.77(16) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C17 C30 C29 C28 0.0(3) . . . . ?
C17 C18 C27 C28 -1.8(3) . . . . ?
C17 C16 N2 Fe1 -63.05(15) . . . . ?
C17 C16 N2 C32 112.16(17) . . . . ?
C6 C7 C8 C9 1.5(3) . . . . ?
C6 C7 C1 C2 68.2(2) . . . . ?
C6 C7 C1 N1 -52.5(2) . . . . ?
C6 C11 C10 C9 0.3(3) . . . . ?
C6 C5 C4 Fe1 101.13(17) . . . . ?
C6 C5 C4 C3 -11.2(3) . . . . ?
C21 C20 C19 Fe1 106.53(17) . . . . ?
C21 C20 C19 C18 -0.5(3) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C21 C22 C16 C17 66.6(2) . . . . ?
C21 C22 C16 N2 -53.4(2) . . . . ?
C21 C26 C25 C24 0.0(3) . . . . ?
C19 Fe1 N1 C1 -102.77(16) . . . . ?
C19 Fe1 N1 C31 96.32(16) . . . . ?
C19 C20 C21 C22 -38.5(3) . . . . ?
C19 C20 C21 C26 140.90(19) . . . . ?
C19 C18 C27 C28 176.10(17) . . . . ?
C18 C17 C16 C22 -70.20(18) . . . . ?
C18 C17 C16 N2 51.23(19) . . . . ?
C18 C27 C28 C29 -0.3(3) . . . . ?
C11 C6 C5 Fe1 -128.51(15) . . . . ?
C11 C6 C5 C4 151.55(17) . . . . ?
C8 C7 C6 C11 -2.0(2) . . . . ?
C8 C7 C6 C5 -179.66(16) . . . . ?
C8 C7 C1 C2 -113.93(18) . . . . ?
C8 C7 C1 N1 125.31(17) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C29 C30 C17 C18 -2.1(3) . . . . ?
C29 C30 C17 C16 177.70(15) . . . . ?
C10 C9 C8 C7 -0.1(3) . . . . ?
C5 Fe1 N1 C1 -9.02(15) . . . . ?
C5 Fe1 N1 C31 -169.93(13) . . . . ?
C5 C6 C11 C10 178.89(17) . . . . ?
C5 C4 C3 C12 -133.00(18) . . . . ?
C5 C4 C3 C2 43.0(3) . . . . ?
C4 Fe1 N1 C1 30.93(15) . . . . ?
C4 Fe1 N1 C31 -129.98(14) . . . . ?
C4 C3 C12 C13 173.85(17) . . . . ?
C4 C3 C2 C15 -174.32(17) . . . . ?
C4 C3 C2 C1 5.2(2) . . . . ?
C3 C12 C13 C14 1.5(3) . . . . ?
C3 C2 C15 C14 -0.3(3) . . . . ?
C3 C2 C1 C7 -72.61(19) . . . . ?
C3 C2 C1 N1 47.7(2) . . . . ?
C12 C3 C2 C15 1.7(3) . . . . ?
C12 C3 C2 C1 -178.79(16) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C2 -0.6(3) . . . . ?
C2 C3 C12 C13 -2.3(3) . . . . ?
C2 C1 N1 Fe1 -68.38(18) . . . . ?
C2 C1 N1 C31 92.19(18) . . . . ?
C15 C2 C1 C7 106.89(19) . . . . ?
C15 C2 C1 N1 -132.76(17) . . . . ?
C1 C7 C6 C11 175.90(16) . . . . ?
C1 C7 C6 C5 -1.8(2) . . . . ?
C1 C7 C8 C9 -176.34(17) . . . . ?
C1 C2 C15 C14 -179.77(18) . . . . ?
C54 C55 C56 C57 -1.2(7) . . . . ?
C54 C53 C58 C57 0.4(7) . . . . ?
C55 C54 C53 C52 177.2(5) . . . . ?
C55 C54 C53 C58 0.7(7) . . . . ?
C53 C54 C55 C56 -0.3(7) . . . . ?
C56 C57 C58 C53 -2.1(7) . . . . ?
C52 C53 C58 C57 -176.4(5) . . . . ?
C58 C57 C56 C55 2.4(7) . . . . ?
C34 C39 C38 C37 -0.1(3) . . . . ?
C34 C35 C36 C37 0.2(3) . . . . ?
C39 C34 C35 C36 -1.1(3) . . . . ?
C39 C34 C33 C40 -127.66(17) . . . . ?
C39 C34 C33 C46 -4.7(2) . . . . ?
C39 C34 C33 C32 112.88(17) . . . . ?
C39 C38 C37 C36 -0.8(3) . . . . ?
C35 C34 C39 C38 1.0(3) . . . . ?
C35 C34 C33 C40 48.02(19) . . . . ?
C35 C34 C33 C46 170.98(15) . . . . ?
C35 C34 C33 C32 -71.44(19) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C42 C41 C40 C45 2.0(3) . . . . ?
C42 C41 C40 C33 176.87(16) . . . . ?
C45 C40 C33 C34 51.9(2) . . . . ?
C45 C40 C33 C46 -67.1(2) . . . . ?
C45 C40 C33 C32 171.57(15) . . . . ?
C45 C44 C43 C42 0.6(3) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C41 C40 C33 C34 -122.92(17) . . . . ?
C41 C40 C33 C46 118.11(17) . . . . ?
C41 C40 C33 C32 -3.2(2) . . . . ?
C40 C45 C44 C43 1.0(3) . . . . ?
C44 C45 C40 C41 -2.2(3) . . . . ?
C44 C45 C40 C33 -177.31(17) . . . . ?
C43 C42 C41 C40 -0.5(3) . . . . ?
C46 C51 C50 C49 0.7(3) . . . . ?
C46 C47 C48 C49 -0.3(3) . . . . ?
C51 C46 C47 C48 1.6(3) . . . . ?
C51 C46 C33 C34 -100.90(18) . . . . ?
C51 C46 C33 C40 16.5(2) . . . . ?
C51 C46 C33 C32 139.44(16) . . . . ?
C51 C50 C49 C48 0.6(3) . . . . ?
C47 C46 C51 C50 -1.8(2) . . . . ?
C47 C46 C33 C34 75.85(18) . . . . ?
C47 C46 C33 C40 -166.72(15) . . . . ?
C47 C46 C33 C32 -43.80(19) . . . . ?
C50 C49 C48 C47 -0.8(3) . . . . ?
C31 C32 C33 C34 -0.2(2) . . . . ?
C31 C32 C33 C40 -116.75(17) . . . . ?
C31 C32 C33 C46 117.88(16) . . . . ?
C31 C32 N2 Fe1 4.53(18) . . . . ?
C31 C32 N2 C16 -170.91(14) . . . . ?
C32 C31 N1 Fe1 -13.76(19) . . . . ?
C32 C31 N1 C1 -175.93(14) . . . . ?
N1 C31 C32 C33 -172.04(14) . . . . ?
N1 C31 C32 N2 5.6(2) . . . . ?
C16 C22 C23 C24 178.97(17) . . . . ?
C16 C22 C21 C20 -0.1(3) . . . . ?
C16 C22 C21 C26 -179.53(16) . . . . ?
C16 C17 C18 C19 5.4(2) . . . . ?
C16 C17 C18 C27 -176.86(15) . . . . ?
C33 C34 C39 C38 176.77(16) . . . . ?
C33 C34 C35 C36 -177.02(16) . . . . ?
C33 C46 C51 C50 174.97(16) . . . . ?
C33 C46 C47 C48 -175.42(15) . . . . ?
C33 C32 N2 Fe1 -177.91(12) . . . . ?
C33 C32 N2 C16 6.6(3) . . . . ?
N2 Fe1 N1 C1 173.64(15) . . . . ?
N2 Fe1 N1 C31 12.74(13) . . . . ?
N2 C32 C33 C34 -177.56(15) . . . . ?
N2 C32 C33 C40 65.9(2) . . . . ?
N2 C32 C33 C46 -59.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_trop2dad
_database_code_depnum_ccdc_archive 'CCDC 1045329'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_date             2014-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H24 N2, C4 H10 O2'
_chemical_formula_sum            'C36 H34 N2 O2'
_chemical_formula_weight         526.65
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9045(8)
_cell_length_b                   8.8710(8)
_cell_length_c                   17.5783(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.259(2)
_cell_angle_gamma                90
_cell_volume                     1380.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3230
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.869658
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0442 before and 0.0244 after correction.
The Ratio of minimum to maximum transmission is 0.8697.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.9922
_exptl_transmission_factor_min   0.9822
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12084
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2340
_reflns_number_total             2820
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         2820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+0.2445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O1S O 0.64572(10) 0.09835(10) 0.05899(5) 0.0245(2) Uani 1 1 d . . . . .
C7 C 0.90994(13) 0.59622(13) 0.10682(7) 0.0186(3) Uani 1 1 d . . . . .
C2 C 0.71974(13) 0.59929(13) 0.20119(7) 0.0183(3) Uani 1 1 d . . . . .
C3 C 0.80214(13) 0.54170(13) 0.26785(7) 0.0196(3) Uani 1 1 d . . . . .
C11 C 0.76353(14) 0.59007(15) 0.33914(7) 0.0236(3) Uani 1 1 d . . . . .
N1 N 0.63874(11) 0.58518(11) 0.06377(6) 0.0203(2) Uani 1 1 d . . . . .
C6 C 1.03884(13) 0.53991(13) 0.15095(7) 0.0197(3) Uani 1 1 d . . . . .
C12 C 1.18181(14) 0.58633(14) 0.13332(7) 0.0230(3) Uani 1 1 d . . . . .
C13 C 1.19635(14) 0.68911(15) 0.07545(7) 0.0248(3) Uani 1 1 d . . . . .
C1 C 0.75580(13) 0.53983(13) 0.12396(7) 0.0185(3) Uani 1 1 d . . . . .
C4 C 0.92783(14) 0.43590(14) 0.26528(7) 0.0214(3) Uani 1 1 d . . . . .
C15 C 0.92643(14) 0.69752(14) 0.04776(7) 0.0223(3) Uani 1 1 d . . . . .
C8 C 0.60538(13) 0.70402(14) 0.20765(7) 0.0213(3) Uani 1 1 d . . . . .
C10 C 0.65132(15) 0.69602(15) 0.34474(8) 0.0266(3) Uani 1 1 d . . . . .
C5 C 1.03019(14) 0.43524(14) 0.21507(7) 0.0211(3) Uani 1 1 d . . . . .
C14 C 1.06816(15) 0.74460(15) 0.03240(7) 0.0253(3) Uani 1 1 d . . . . .
C9 C 0.57160(14) 0.75354(15) 0.27872(8) 0.0247(3) Uani 1 1 d . . . . .
C2S C 0.54556(14) -0.02206(14) 0.03680(7) 0.0211(3) Uani 1 1 d . . . . .
C16 C 0.55971(13) 0.48092(14) 0.03079(7) 0.0181(3) Uani 1 1 d . . . . .
C1S C 0.73991(16) 0.06363(16) 0.12714(8) 0.0272(3) Uani 1 1 d . . . . .
H15 H 0.8402(16) 0.7350(15) 0.0172(8) 0.019(3) Uiso 1 1 d . . . . .
H8 H 0.5497(15) 0.7430(15) 0.1618(8) 0.020(3) Uiso 1 1 d . . . . .
H1 H 0.7601(14) 0.4273(15) 0.1277(7) 0.017(3) Uiso 1 1 d . . . . .
H2SA H 0.6019(15) -0.1145(16) 0.0306(7) 0.021(3) Uiso 1 1 d . . . . .
H12 H 1.2717(16) 0.5439(16) 0.1650(8) 0.024(4) Uiso 1 1 d . . . . .
H2SB H 0.4764(16) -0.0409(16) 0.0768(8) 0.026(4) Uiso 1 1 d . . . . .
H9 H 0.4913(16) 0.8269(15) 0.2814(8) 0.021(3) Uiso 1 1 d . . . . .
H1SA H 0.6793(17) 0.0471(17) 0.1714(9) 0.035(4) Uiso 1 1 d . . . . .
H11 H 0.8182(16) 0.5473(16) 0.3850(8) 0.027(4) Uiso 1 1 d . . . . .
H13 H 1.2970(16) 0.7225(15) 0.0649(8) 0.023(3) Uiso 1 1 d . . . . .
H4 H 0.9427(15) 0.3677(16) 0.3074(8) 0.023(3) Uiso 1 1 d . . . . .
H5 H 1.1168(17) 0.3674(17) 0.2239(8) 0.029(4) Uiso 1 1 d . . . . .
H1SB H 0.8087(17) 0.1516(18) 0.1395(8) 0.034(4) Uiso 1 1 d . . . . .
H14 H 1.0759(16) 0.8162(16) -0.0103(9) 0.028(4) Uiso 1 1 d . . . . .
H1SC H 0.7980(17) -0.0292(18) 0.1192(9) 0.033(4) Uiso 1 1 d . . . . .
H10 H 0.6290(16) 0.7308(17) 0.3960(9) 0.032(4) Uiso 1 1 d . . . . .
H16 H 0.5745(15) 0.3740(17) 0.0425(7) 0.021(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1S C2S 1.4187(15) . ?
O1S C1S 1.4192(16) . ?
C7 C6 1.4052(17) . ?
C7 C1 1.5215(16) . ?
C7 C15 1.3929(17) . ?
C2 C3 1.4089(16) . ?
C2 C1 1.5229(17) . ?
C2 C8 1.3923(17) . ?
C3 C11 1.4024(18) . ?
C3 C4 1.4651(17) . ?
C11 C10 1.3830(19) . ?
C11 H11 0.972(15) . ?
N1 C1 1.4586(15) . ?
N1 C16 1.2641(16) . ?
C6 C12 1.4044(17) . ?
C6 C5 1.4688(17) . ?
C12 C13 1.3825(19) . ?
C12 H12 0.998(14) . ?
C13 C14 1.3891(19) . ?
C13 H13 0.980(14) . ?
C1 H1 1.001(13) . ?
C4 C5 1.3362(19) . ?
C4 H4 0.954(14) . ?
C15 C14 1.3836(18) . ?
C15 H15 0.948(14) . ?
C8 C9 1.3879(18) . ?
C8 H8 0.964(14) . ?
C10 C9 1.3897(19) . ?
C10 H10 0.992(15) . ?
C5 H5 0.977(15) . ?
C14 H14 0.992(15) . ?
C9 H9 0.972(14) . ?
C2S C2S 1.502(2) 3_655 ?
C2S H2SA 0.974(14) . ?
C2S H2SB 0.998(15) . ?
C16 C16 1.472(2) 3_665 ?
C16 H16 0.976(15) . ?
C1S H1SA 1.005(16) . ?
C1S H1SB 1.001(16) . ?
C1S H1SC 0.990(16) . ?

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
C2S O1S C1S 111.39(10) . . ?
C6 C7 C1 118.29(10) . . ?
C15 C7 C6 119.65(11) . . ?
C15 C7 C1 122.03(11) . . ?
C3 C2 C1 118.33(11) . . ?
C8 C2 C3 119.56(11) . . ?
C8 C2 C1 122.07(11) . . ?
C2 C3 C4 122.48(11) . . ?
C11 C3 C2 118.43(11) . . ?
C11 C3 C4 119.08(11) . . ?
C3 C11 H11 118.1(9) . . ?
C10 C11 C3 121.39(12) . . ?
C10 C11 H11 120.5(8) . . ?
C16 N1 C1 116.68(10) . . ?
C7 C6 C5 122.71(11) . . ?
C12 C6 C7 118.65(11) . . ?
C12 C6 C5 118.64(11) . . ?
C6 C12 H12 117.2(8) . . ?
C13 C12 C6 121.04(12) . . ?
C13 C12 H12 121.7(8) . . ?
C12 C13 C14 119.81(12) . . ?
C12 C13 H13 120.0(8) . . ?
C14 C13 H13 120.2(8) . . ?
C7 C1 C2 110.19(9) . . ?
C7 C1 H1 108.2(7) . . ?
C2 C1 H1 107.3(7) . . ?
N1 C1 C7 110.76(10) . . ?
N1 C1 C2 110.34(10) . . ?
N1 C1 H1 110.0(7) . . ?
C3 C4 H4 115.1(8) . . ?
C5 C4 C3 126.98(12) . . ?
C5 C4 H4 117.6(8) . . ?
C7 C15 H15 120.2(8) . . ?
C14 C15 C7 120.85(12) . . ?
C14 C15 H15 118.9(8) . . ?
C2 C8 H8 119.0(8) . . ?
C9 C8 C2 121.12(12) . . ?
C9 C8 H8 119.8(8) . . ?
C11 C10 C9 119.83(12) . . ?
C11 C10 H10 119.6(9) . . ?
C9 C10 H10 120.6(9) . . ?
C6 C5 H5 113.9(8) . . ?
C4 C5 C6 126.92(11) . . ?
C4 C5 H5 118.7(8) . . ?
C13 C14 H14 121.2(8) . . ?
C15 C14 C13 119.97(12) . . ?
C15 C14 H14 118.8(8) . . ?
C8 C9 C10 119.62(12) . . ?
C8 C9 H9 119.3(8) . . ?
C10 C9 H9 121.1(8) . . ?
O1S C2S C2S 107.76(12) . 3_655 ?
O1S C2S H2SA 110.4(8) . . ?
O1S C2S H2SB 110.5(8) . . ?
C2S C2S H2SA 111.1(8) 3_655 . ?
C2S C2S H2SB 109.5(8) 3_655 . ?
H2SA C2S H2SB 107.6(11) . . ?
N1 C16 C16 119.37(14) . 3_665 ?
N1 C16 H16 123.9(8) . . ?
C16 C16 H16 116.7(8) 3_665 . ?
O1S C1S H1SA 111.6(9) . . ?
O1S C1S H1SB 107.8(9) . . ?
O1S C1S H1SC 109.4(9) . . ?
H1SA C1S H1SB 108.2(12) . . ?
H1SA C1S H1SC 108.7(12) . . ?
H1SB C1S H1SC 111.2(12) . . ?

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
C7 C6 C12 C13 2.10(18) . . . . ?
C7 C6 C5 C4 -37.10(19) . . . . ?
C7 C15 C14 C13 0.90(19) . . . . ?
C2 C3 C11 C10 -2.43(18) . . . . ?
C2 C3 C4 C5 36.75(19) . . . . ?
C2 C8 C9 C10 -1.08(19) . . . . ?
C3 C2 C1 C7 -70.26(13) . . . . ?
C3 C2 C1 N1 167.12(10) . . . . ?
C3 C2 C8 C9 0.39(18) . . . . ?
C3 C11 C10 C9 1.8(2) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C11 C3 C4 C5 -142.07(13) . . . . ?
C11 C10 C9 C8 0.0(2) . . . . ?
C6 C7 C1 C2 69.19(13) . . . . ?
C6 C7 C1 N1 -168.44(10) . . . . ?
C6 C7 C15 C14 -0.61(18) . . . . ?
C6 C12 C13 C14 -1.84(19) . . . . ?
C12 C6 C5 C4 142.50(13) . . . . ?
C12 C13 C14 C15 0.32(19) . . . . ?
C1 C7 C6 C12 177.25(10) . . . . ?
C1 C7 C6 C5 -3.15(17) . . . . ?
C1 C7 C15 C14 -178.66(11) . . . . ?
C1 C2 C3 C11 -176.53(10) . . . . ?
C1 C2 C3 C4 4.64(17) . . . . ?
C1 C2 C8 C9 178.17(11) . . . . ?
C1 N1 C16 C16 -179.62(12) . . . 3_665 ?
C4 C3 C11 C10 176.44(11) . . . . ?
C15 C7 C6 C12 -0.87(17) . . . . ?
C15 C7 C6 C5 178.73(11) . . . . ?
C15 C7 C1 C2 -112.73(12) . . . . ?
C15 C7 C1 N1 9.64(15) . . . . ?
C8 C2 C3 C11 1.33(17) . . . . ?
C8 C2 C3 C4 -177.50(11) . . . . ?
C8 C2 C1 C7 111.94(12) . . . . ?
C8 C2 C1 N1 -10.68(15) . . . . ?
C5 C6 C12 C13 -177.51(11) . . . . ?
C16 N1 C1 C7 123.39(11) . . . . ?
C16 N1 C1 C2 -114.33(12) . . . . ?
C1S O1S C2S C2S -178.12(13) . . . 3_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
