# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_14gyte209_zk_tetpy_0m
_database_code_depnum_ccdc_archive 'CCDC 1448393'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        5a
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H68 Fe N12 P4'
_chemical_formula_sum            'C39 H68 Fe N12 P4'
_chemical_formula_weight         884.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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'
'-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                   32.5727(6)
_cell_length_b                   11.6539(3)
_cell_length_c                   22.8510(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.546(2)
_cell_angle_gamma                90.00
_cell_volume                     8665.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9155
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3776
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS; Bruker, 2005'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47044
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         27.10
_reflns_number_total             9491
_reflns_number_gt                8127
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 1999) and PLATON (Spek, 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0393P)²+23.3191P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9491
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.227424(8) 0.25390(2) 0.194435(12) 0.01392(8) Uani 1 1 d . . .
P1 P 0.162733(15) 0.18493(4) 0.42586(2) 0.01184(11) Uani 1 1 d . . .
P2 P 0.089534(15) 0.11404(4) 0.36327(2) 0.01321(11) Uani 1 1 d . . .
P3 P 0.055022(15) 0.34104(4) 0.37069(2) 0.01300(11) Uani 1 1 d . . .
P4 P 0.119568(15) 0.38929(4) 0.45755(2) 0.01266(11) Uani 1 1 d . . .
N1 N 0.12332(5) 0.10723(15) 0.41541(7) 0.0154(3) Uani 1 1 d . . .
N2 N 0.07292(5) 0.23249(15) 0.33807(7) 0.0169(4) Uani 1 1 d . . .
N3 N 0.07367(5) 0.37120(15) 0.43410(7) 0.0159(3) Uani 1 1 d . . .
N4 N 0.15614(5) 0.31924(14) 0.43049(7) 0.0150(3) Uani 1 1 d . . .
N5 N 0.19935(5) 0.16346(14) 0.37699(7) 0.0131(3) Uani 1 1 d . . .
N6 N 0.19078(5) 0.13201(15) 0.48325(7) 0.0148(3) Uani 1 1 d . . .
N7 N 0.10725(5) 0.05129(15) 0.30432(7) 0.0171(4) Uani 1 1 d . . .
N8 N 0.05232(5) 0.03101(17) 0.38661(8) 0.0227(4) Uani 1 1 d . . .
N9 N 0.00502(5) 0.33761(16) 0.37984(7) 0.0181(4) Uani 1 1 d . . .
N10 N 0.05772(5) 0.44518(15) 0.32142(7) 0.0161(3) Uani 1 1 d . . .
N11 N 0.11645(5) 0.37163(17) 0.52885(7) 0.0190(4) Uani 1 1 d . . .
N12 N 0.13499(5) 0.52350(15) 0.44954(8) 0.0200(4) Uani 1 1 d . . .
C1 C 0.22613(6) 0.20028(18) 0.27966(9) 0.0152(4) Uani 1 1 d . . .
C2 C 0.22215(6) 0.10548(18) 0.24044(9) 0.0181(4) Uani 1 1 d . . .
H2 H 0.2002 0.0546 0.2378 0.022 Uiso 1 1 calc R . .
C3 C 0.25738(7) 0.10160(19) 0.20597(9) 0.0212(4) Uani 1 1 d . . .
H3 H 0.2625 0.0481 0.1770 0.025 Uiso 1 1 calc R . .
C4 C 0.28346(6) 0.1940(2) 0.22370(9) 0.0203(4) Uani 1 1 d . . .
H4 H 0.3086 0.2120 0.2083 0.024 Uiso 1 1 calc R . .
C5 C 0.26431(6) 0.25436(19) 0.26926(9) 0.0179(4) Uani 1 1 d . . .
H5 H 0.2750 0.3184 0.2889 0.022 Uiso 1 1 calc R . .
C6 C 0.21628(7) 0.2752(2) 0.10662(10) 0.0287(5) Uani 1 1 d . . .
H6 H 0.2253 0.2272 0.0773 0.034 Uiso 1 1 calc R . .
C7 C 0.23761(7) 0.3709(2) 0.13068(11) 0.0299(5) Uani 1 1 d . . .
H7 H 0.2632 0.3971 0.1200 0.036 Uiso 1 1 calc R . .
C8 C 0.21322(8) 0.4201(2) 0.17393(11) 0.0275(5) Uani 1 1 d . . .
H8 H 0.2199 0.4842 0.1966 0.033 Uiso 1 1 calc R . .
C9 C 0.17683(7) 0.3544(2) 0.17667(10) 0.0228(5) Uani 1 1 d . . .
H9 H 0.1555 0.3674 0.2015 0.027 Uiso 1 1 calc R . .
C10 C 0.17880(7) 0.2654(2) 0.13498(10) 0.0247(5) Uani 1 1 d . . .
H10 H 0.1588 0.2097 0.1275 0.030 Uiso 1 1 calc R . .
C11 C 0.19622(6) 0.23621(18) 0.32441(9) 0.0164(4) Uani 1 1 d . . .
H11A H 0.2015 0.3154 0.3355 0.020 Uiso 1 1 calc R . .
H11B H 0.1685 0.2318 0.3072 0.020 Uiso 1 1 calc R . .
C12 C 0.23909(6) 0.16782(19) 0.40971(9) 0.0173(4) Uani 1 1 d . . .
H12A H 0.2471 0.2466 0.4177 0.021 Uiso 1 1 calc R . .
H12B H 0.2603 0.1311 0.3878 0.021 Uiso 1 1 calc R . .
C13 C 0.23244(6) 0.10355(19) 0.46636(9) 0.0197(4) Uani 1 1 d . . .
H13A H 0.2351 0.0215 0.4604 0.024 Uiso 1 1 calc R . .
H13B H 0.2525 0.1273 0.4966 0.024 Uiso 1 1 calc R . .
C14 C 0.17221(7) 0.0515(2) 0.52306(9) 0.0241(5) Uani 1 1 d . . .
H14A H 0.1731 -0.0250 0.5065 0.029 Uiso 1 1 calc R . .
H14B H 0.1436 0.0719 0.5269 0.029 Uiso 1 1 calc R . .
C15 C 0.19380(8) 0.0507(2) 0.58342(10) 0.0301(5) Uani 1 1 d . . .
H15A H 0.1806 -0.0037 0.6080 0.045 Uiso 1 1 calc R . .
H15B H 0.1924 0.1258 0.6005 0.045 Uiso 1 1 calc R . .
H15C H 0.2221 0.0293 0.5800 0.045 Uiso 1 1 calc R . .
C16 C 0.09736(8) 0.0833(2) 0.24387(9) 0.0256(5) Uani 1 1 d . . .
H16A H 0.1182 0.1334 0.2290 0.031 Uiso 1 1 calc R . .
H16B H 0.0709 0.1215 0.2402 0.031 Uiso 1 1 calc R . .
C17 C 0.09628(9) -0.0304(3) 0.21180(12) 0.0438(7) Uani 1 1 d . . .
H17A H 0.0690 -0.0637 0.2116 0.053 Uiso 1 1 calc R . .
H17B H 0.1041 -0.0205 0.1716 0.053 Uiso 1 1 calc R . .
C18 C 0.12644(8) -0.1045(2) 0.24486(11) 0.0293(5) Uani 1 1 d . . .
H18A H 0.1538 -0.0948 0.2304 0.035 Uiso 1 1 calc R . .
H18B H 0.1187 -0.1847 0.2415 0.035 Uiso 1 1 calc R . .
C19 C 0.12498(7) -0.06410(19) 0.30801(10) 0.0237(5) Uani 1 1 d . . .
H19A H 0.1079 -0.1146 0.3304 0.028 Uiso 1 1 calc R . .
H19B H 0.1524 -0.0620 0.3265 0.028 Uiso 1 1 calc R . .
C20 C 0.01957(7) -0.0099(2) 0.34565(10) 0.0249(5) Uani 1 1 d . . .
H20A H 0.0310 -0.0469 0.3120 0.030 Uiso 1 1 calc R . .
H20B H 0.0020 0.0529 0.3322 0.030 Uiso 1 1 calc R . .
C21 C -0.00432(7) -0.0957(2) 0.38145(12) 0.0317(6) Uani 1 1 d . . .
H21A H -0.0273 -0.0589 0.3994 0.038 Uiso 1 1 calc R . .
H21B H -0.0145 -0.1588 0.3572 0.038 Uiso 1 1 calc R . .
C22 C 0.02718(8) -0.1370(2) 0.42740(12) 0.0343(6) Uani 1 1 d . . .
H22A H 0.0446 -0.1962 0.4118 0.041 Uiso 1 1 calc R . .
H22B H 0.0140 -0.1667 0.4615 0.041 Uiso 1 1 calc R . .
C23 C 0.05164(7) -0.0295(2) 0.44234(10) 0.0263(5) Uani 1 1 d . . .
H23A H 0.0383 0.0160 0.4715 0.032 Uiso 1 1 calc R . .
H23B H 0.0792 -0.0485 0.4569 0.032 Uiso 1 1 calc R . .
C24 C -0.01089(7) 0.2869(2) 0.43330(10) 0.0281(5) Uani 1 1 d . . .
H24A H -0.0146 0.3452 0.4629 0.034 Uiso 1 1 calc R . .
H24B H 0.0077 0.2286 0.4493 0.034 Uiso 1 1 calc R . .
C25 C -0.05189(7) 0.2343(2) 0.41338(11) 0.0285(5) Uani 1 1 d . . .
H25A H -0.0487 0.1542 0.4028 0.034 Uiso 1 1 calc R . .
H25B H -0.0717 0.2402 0.4437 0.034 Uiso 1 1 calc R . .
C26 C -0.06493(6) 0.3061(2) 0.36026(11) 0.0277(5) Uani 1 1 d . . .
H26A H -0.0763 0.3792 0.3718 0.033 Uiso 1 1 calc R . .
H26B H -0.0850 0.2659 0.3352 0.033 Uiso 1 1 calc R . .
C27 C -0.02453(6) 0.3222(2) 0.33005(10) 0.0220(5) Uani 1 1 d . . .
H27A H -0.0179 0.2553 0.3071 0.026 Uiso 1 1 calc R . .
H27B H -0.0254 0.3893 0.3049 0.026 Uiso 1 1 calc R . .
C28 C 0.04095(7) 0.55910(19) 0.33503(10) 0.0241(5) Uani 1 1 d . . .
H28A H 0.0492 0.5824 0.3746 0.029 Uiso 1 1 calc R . .
H28B H 0.0112 0.5593 0.3308 0.029 Uiso 1 1 calc R . .
C29 C 0.05947(9) 0.6370(2) 0.29036(14) 0.0426(7) Uani 1 1 d . . .
H29A H 0.0432 0.6364 0.2538 0.051 Uiso 1 1 calc R . .
H29B H 0.0614 0.7152 0.3048 0.051 Uiso 1 1 calc R . .
C30 C 0.10072(10) 0.5882(3) 0.28247(15) 0.0486(8) Uani 1 1 d . . .
H30A H 0.1204 0.6187 0.3116 0.058 Uiso 1 1 calc R . .
H30B H 0.1101 0.6062 0.2438 0.058 Uiso 1 1 calc R . .
C31 C 0.09609(6) 0.45914(19) 0.28986(9) 0.0207(4) Uani 1 1 d . . .
H31A H 0.0940 0.4212 0.2521 0.025 Uiso 1 1 calc R . .
H31B H 0.1193 0.4275 0.3124 0.025 Uiso 1 1 calc R . .
C32 C 0.08216(7) 0.3226(3) 0.55868(10) 0.0331(6) Uani 1 1 d . . .
H32A H 0.0727 0.2523 0.5397 0.040 Uiso 1 1 calc R . .
H32B H 0.0594 0.3763 0.5594 0.040 Uiso 1 1 calc R . .
C33 C 0.09932(11) 0.2994(4) 0.61900(13) 0.0827(16) Uani 1 1 d . . .
H33A H 0.0803 0.3260 0.6475 0.099 Uiso 1 1 calc R . .
H33B H 0.1032 0.2175 0.6244 0.099 Uiso 1 1 calc R . .
C34 C 0.13769(8) 0.3573(3) 0.62762(11) 0.0444(8) Uani 1 1 d . . .
H34A H 0.1571 0.3093 0.6498 0.053 Uiso 1 1 calc R . .
H34B H 0.1341 0.4282 0.6490 0.053 Uiso 1 1 calc R . .
C35 C 0.15324(6) 0.3821(2) 0.56798(9) 0.0218(5) Uani 1 1 d . . .
H35A H 0.1647 0.4588 0.5663 0.026 Uiso 1 1 calc R . .
H35B H 0.1741 0.3270 0.5577 0.026 Uiso 1 1 calc R . .
C36 C 0.11455(7) 0.61763(19) 0.47895(11) 0.0249(5) Uani 1 1 d . . .
H36A H 0.1185 0.6116 0.5212 0.030 Uiso 1 1 calc R . .
H36B H 0.0853 0.6184 0.4688 0.030 Uiso 1 1 calc R . .
C37 C 0.13518(9) 0.7230(2) 0.45633(15) 0.0414(7) Uani 1 1 d . . .
H37A H 0.1212 0.7502 0.4206 0.050 Uiso 1 1 calc R . .
H37B H 0.1355 0.7841 0.4852 0.050 Uiso 1 1 calc R . .
C38 C 0.17810(8) 0.6844(2) 0.44490(13) 0.0393(7) Uani 1 1 d . . .
H38A H 0.1958 0.6912 0.4800 0.047 Uiso 1 1 calc R . .
H38B H 0.1896 0.7299 0.4141 0.047 Uiso 1 1 calc R . .
C39 C 0.17374(7) 0.5604(2) 0.42645(11) 0.0260(5) Uani 1 1 d . . .
H39A H 0.1730 0.5536 0.3841 0.031 Uiso 1 1 calc R . .
H39B H 0.1964 0.5149 0.4428 0.031 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.0475(19) . ?
Fe1 C2 2.035(2) . ?
Fe1 C3 2.037(2) . ?
Fe1 C4 2.039(2) . ?
Fe1 C5 2.046(2) . ?
Fe1 C6 2.038(2) . ?
Fe1 C7 2.034(2) . ?
Fe1 C8 2.041(2) . ?
Fe1 C9 2.047(2) . ?
Fe1 C10 2.045(2) . ?
P1 N1 1.5806(17) . ?
P1 N4 1.5841(17) . ?
P1 N5 1.6884(16) . ?
P1 N6 1.6817(17) . ?
P2 N1 1.5874(17) . ?
P2 N2 1.5818(18) . ?
P2 N7 1.6588(17) . ?
P2 N8 1.6575(18) . ?
P3 N2 1.5921(18) . ?
P3 N3 1.5855(17) . ?
P3 N9 1.6516(17) . ?
P3 N10 1.6605(17) . ?
P4 N3 1.5798(17) . ?
P4 N4 1.5915(17) . ?
P4 N11 1.6499(17) . ?
P4 N12 1.6554(18) . ?
N5 C11 1.470(2) . ?
N5 C12 1.467(2) . ?
N6 C13 1.465(3) . ?
N6 C14 1.457(3) . ?
N7 C16 1.453(3) . ?
N7 C19 1.464(3) . ?
N8 C20 1.467(3) . ?
N8 C23 1.457(3) . ?
N9 C24 1.472(3) . ?
N9 C27 1.468(3) . ?
N10 C28 1.474(3) . ?
N10 C31 1.479(3) . ?
N11 C32 1.451(3) . ?
N11 C35 1.468(3) . ?
N12 C36 1.462(3) . ?
N12 C39 1.455(3) . ?
C1 C2 1.425(3) . ?
C1 C5 1.424(3) . ?
C1 C11 1.503(3) . ?
C2 C3 1.421(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C3 1.419(3) . ?
C4 C5 1.423(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.412(3) . ?
C6 C7 1.413(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.416(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C8 1.415(3) . ?
C9 C10 1.411(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.519(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.520(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.513(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C17 1.489(4) . ?
C18 C19 1.521(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.526(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.514(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C22 1.515(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.520(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.520(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C26 1.524(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.512(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.477(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C30 1.522(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.489(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.426(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C34 1.503(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.503(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C37 1.503(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C38 1.510(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 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
C2 Fe1 C1 40.85(8) . . ?
C2 Fe1 C3 40.85(8) . . ?
C2 Fe1 C4 68.56(9) . . ?
C2 Fe1 C5 68.31(8) . . ?
C2 Fe1 C6 126.62(10) . . ?
C2 Fe1 C8 154.37(10) . . ?
C2 Fe1 C9 120.18(9) . . ?
C2 Fe1 C10 108.56(9) . . ?
C3 Fe1 C1 68.96(8) . . ?
C3 Fe1 C4 40.76(9) . . ?
C3 Fe1 C5 68.53(9) . . ?
C3 Fe1 C6 107.26(9) . . ?
C3 Fe1 C8 163.54(10) . . ?
C3 Fe1 C9 154.25(9) . . ?
C3 Fe1 C10 119.71(9) . . ?
C4 Fe1 C1 68.87(8) . . ?
C4 Fe1 C5 40.78(8) . . ?
C4 Fe1 C8 126.20(10) . . ?
C4 Fe1 C9 164.09(9) . . ?
C4 Fe1 C10 153.64(9) . . ?
C5 Fe1 C1 40.71(8) . . ?
C5 Fe1 C9 127.01(9) . . ?
C6 Fe1 C1 164.40(9) . . ?
C6 Fe1 C4 118.83(9) . . ?
C6 Fe1 C5 153.48(9) . . ?
C6 Fe1 C8 68.28(10) . . ?
C6 Fe1 C9 68.20(9) . . ?
C6 Fe1 C10 40.46(9) . . ?
C7 Fe1 C1 153.76(10) . . ?
C7 Fe1 C2 163.78(10) . . ?
C7 Fe1 C3 125.78(10) . . ?
C7 Fe1 C4 107.00(9) . . ?
C7 Fe1 C5 119.24(9) . . ?
C7 Fe1 C6 40.61(10) . . ?
C7 Fe1 C8 40.68(10) . . ?
C7 Fe1 C9 68.28(9) . . ?
C7 Fe1 C10 68.05(10) . . ?
C8 Fe1 C1 119.60(9) . . ?
C8 Fe1 C5 107.94(9) . . ?
C8 Fe1 C9 40.50(9) . . ?
C8 Fe1 C10 67.93(9) . . ?
C9 Fe1 C1 108.22(8) . . ?
C10 Fe1 C1 127.15(9) . . ?
C10 Fe1 C5 164.59(9) . . ?
C10 Fe1 C9 40.35(9) . . ?
N1 P1 N4 117.68(9) . . ?
N1 P1 N5 114.09(9) . . ?
N1 P1 N6 108.50(9) . . ?
N4 P1 N5 107.01(9) . . ?
N4 P1 N6 112.39(9) . . ?
N6 P1 N5 94.94(8) . . ?
N1 P2 N7 109.45(9) . . ?
N1 P2 N8 102.82(9) . . ?
N2 P2 N1 122.10(9) . . ?
N2 P2 N7 102.40(9) . . ?
N2 P2 N8 112.54(10) . . ?
N8 P2 N7 106.84(10) . . ?
N2 P3 N9 115.07(9) . . ?
N2 P3 N10 103.40(9) . . ?
N3 P3 N2 118.08(9) . . ?
N3 P3 N9 103.27(9) . . ?
N3 P3 N10 115.34(9) . . ?
N9 P3 N10 100.71(9) . . ?
N3 P4 N4 120.87(9) . . ?
N3 P4 N11 102.68(9) . . ?
N3 P4 N12 112.08(10) . . ?
N4 P4 N11 113.55(9) . . ?
N4 P4 N12 101.87(9) . . ?
N11 P4 N12 105.03(10) . . ?
P1 N1 P2 128.03(11) . . ?
P2 N2 P3 130.49(11) . . ?
P4 N3 P3 131.14(11) . . ?
P1 N4 P4 129.71(11) . . ?
C11 N5 P1 115.44(12) . . ?
C12 N5 P1 106.93(12) . . ?
C12 N5 C11 115.10(16) . . ?
C13 N6 P1 110.79(13) . . ?
C14 N6 P1 119.79(14) . . ?
C14 N6 C13 115.71(17) . . ?
C16 N7 P2 126.06(15) . . ?
C16 N7 C19 111.13(17) . . ?
C19 N7 P2 120.56(14) . . ?
C20 N8 P2 120.39(15) . . ?
C23 N8 P2 127.14(15) . . ?
C23 N8 C20 111.17(17) . . ?
C24 N9 P3 120.03(14) . . ?
C27 N9 P3 121.40(14) . . ?
C27 N9 C24 110.55(17) . . ?
C28 N10 P3 118.94(14) . . ?
C28 N10 C31 109.45(17) . . ?
C31 N10 P3 118.84(14) . . ?
C32 N11 P4 126.53(14) . . ?
C32 N11 C35 111.79(17) . . ?
C35 N11 P4 120.45(14) . . ?
C36 N12 P4 120.76(14) . . ?
C39 N12 P4 126.30(15) . . ?
C39 N12 C36 111.40(17) . . ?
C2 C1 Fe1 69.12(11) . . ?
C2 C1 C11 126.90(18) . . ?
C5 C1 Fe1 69.58(11) . . ?
C5 C1 C2 107.10(17) . . ?
C5 C1 C11 125.99(19) . . ?
C11 C1 Fe1 127.12(14) . . ?
Fe1 C2 H2 126.2 . . ?
C1 C2 Fe1 70.03(12) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 Fe1 69.64(12) . . ?
C3 C2 C1 108.68(18) . . ?
C3 C2 H2 125.7 . . ?
Fe1 C3 H3 126.3 . . ?
C2 C3 Fe1 69.51(12) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Fe1 69.69(12) . . ?
C4 C3 C2 107.77(19) . . ?
C4 C3 H3 126.1 . . ?
Fe1 C4 H4 126.1 . . ?
C3 C4 Fe1 69.55(12) . . ?
C3 C4 C5 107.92(18) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Fe1 69.87(11) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 126.8 . . ?
C1 C5 Fe1 69.71(11) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 Fe1 69.35(12) . . ?
C4 C5 C1 108.53(19) . . ?
C4 C5 H5 125.7 . . ?
Fe1 C6 H6 125.9 . . ?
C7 C6 Fe1 69.52(13) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 Fe1 70.01(13) . . ?
C10 C6 C7 107.8(2) . . ?
C10 C6 H6 126.1 . . ?
Fe1 C7 H7 125.8 . . ?
C6 C7 Fe1 69.87(13) . . ?
C6 C7 C8 108.0(2) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 Fe1 69.92(13) . . ?
C8 C7 H7 126.0 . . ?
Fe1 C8 H8 126.2 . . ?
C7 C8 Fe1 69.40(13) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Fe1 70.01(13) . . ?
C9 C8 C7 108.0(2) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 126.2 . . ?
C8 C9 Fe1 69.49(13) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 Fe1 69.73(12) . . ?
C10 C9 C8 107.7(2) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 126.4 . . ?
C6 C10 Fe1 69.53(13) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 Fe1 69.92(12) . . ?
C9 C10 C6 108.5(2) . . ?
C9 C10 H10 125.8 . . ?
N5 C11 C1 111.82(16) . . ?
N5 C11 H11A 109.3 . . ?
N5 C11 H11B 109.3 . . ?
C1 C11 H11A 109.3 . . ?
C1 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N5 C12 C13 105.14(16) . . ?
N5 C12 H12A 110.7 . . ?
N5 C12 H12B 110.7 . . ?
C13 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
N6 C13 C12 106.35(16) . . ?
N6 C13 H13A 110.5 . . ?
N6 C13 H13B 110.5 . . ?
C12 C13 H13A 110.5 . . ?
C12 C13 H13B 110.5 . . ?
H13A C13 H13B 108.6 . . ?
N6 C14 C15 112.51(18) . . ?
N6 C14 H14A 109.1 . . ?
N6 C14 H14B 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 C17 103.63(19) . . ?
N7 C16 H16A 111.0 . . ?
N7 C16 H16B 111.0 . . ?
C17 C16 H16A 111.0 . . ?
C17 C16 H16B 111.0 . . ?
H16A C16 H16B 109.0 . . ?
C16 C17 H17A 110.7 . . ?
C16 C17 H17B 110.7 . . ?
C18 C17 C16 105.1(2) . . ?
C18 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C17 C18 C19 104.7(2) . . ?
C17 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
C19 C18 H18A 110.8 . . ?
C19 C18 H18B 110.8 . . ?
H18A C18 H18B 108.9 . . ?
N7 C19 C18 104.97(18) . . ?
N7 C19 H19A 110.8 . . ?
N7 C19 H19B 110.8 . . ?
C18 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.8 . . ?
N8 C20 C21 104.15(18) . . ?
N8 C20 H20A 110.9 . . ?
N8 C20 H20B 110.9 . . ?
C21 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C20 C21 H21A 111.1 . . ?
C20 C21 H21B 111.1 . . ?
C22 C21 C20 103.53(18) . . ?
C22 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
H21A C21 H21B 109.0 . . ?
C21 C22 C23 103.1(2) . . ?
C21 C22 H22A 111.1 . . ?
C21 C22 H22B 111.1 . . ?
C23 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
N8 C23 C22 103.39(19) . . ?
N8 C23 H23A 111.1 . . ?
N8 C23 H23B 111.1 . . ?
C22 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.0 . . ?
N9 C24 C25 104.50(18) . . ?
N9 C24 H24A 110.9 . . ?
N9 C24 H24B 110.9 . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
C26 C25 H25B 111.1 . . ?
C26 C25 C24 103.16(19) . . ?
C26 C25 H25A 111.1 . . ?
H25A C25 H25B 109.1 . . ?
C25 C26 C27 102.31(17) . . ?
C25 C26 H26A 111.3 . . ?
C25 C26 H26B 111.3 . . ?
C27 C26 H26A 111.3 . . ?
C27 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
N9 C27 C26 102.33(17) . . ?
N9 C27 H27A 111.3 . . ?
N9 C27 H27B 111.3 . . ?
C26 C27 H27A 111.3 . . ?
C26 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
N10 C28 C29 103.64(18) . . ?
N10 C28 H28A 111.0 . . ?
N10 C28 H28B 111.0 . . ?
C29 C28 H28A 111.0 . . ?
C29 C28 H28B 111.0 . . ?
H28A C28 H28B 109.0 . . ?
C28 C29 H29A 110.9 . . ?
C28 C29 H29B 110.9 . . ?
C30 C29 C28 104.1(2) . . ?
C30 C29 H29A 110.9 . . ?
C30 C29 H29B 110.9 . . ?
H29A C29 H29B 109.0 . . ?
C29 C30 C31 105.8(2) . . ?
C29 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
C31 C30 H30A 110.6 . . ?
C31 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
N10 C31 C30 104.65(18) . . ?
N10 C31 H31A 110.8 . . ?
N10 C31 H31B 110.8 . . ?
C30 C31 H31A 110.8 . . ?
C30 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
N11 C32 C33 103.95(19) . . ?
N11 C32 H32A 111.0 . . ?
N11 C32 H32B 111.0 . . ?
C33 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C34 C33 C32 109.4(2) . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 C35 107.1(2) . . ?
C33 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
C35 C34 H34A 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
N11 C35 C34 103.74(17) . . ?
N11 C35 H35A 111.0 . . ?
N11 C35 H35B 111.0 . . ?
C34 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
N12 C36 C37 103.63(18) . . ?
N12 C36 H36A 111.0 . . ?
N12 C36 H36B 111.0 . . ?
C37 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C38 C37 C36 104.4(2) . . ?
C38 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C37 C38 C39 105.0(2) . . ?
C37 C38 H38A 110.7 . . ?
C37 C38 H38B 110.7 . . ?
C39 C38 H38A 110.7 . . ?
C39 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?
N12 C39 C38 104.71(19) . . ?
N12 C39 H39A 110.8 . . ?
N12 C39 H39B 110.8 . . ?
C38 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?

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
C2 Fe1 C1 C5 118.54(17) . . . . ?
C2 Fe1 C1 C11 -121.1(2) . . . . ?
C3 Fe1 C1 C2 -37.42(12) . . . . ?
C3 Fe1 C1 C5 81.13(13) . . . . ?
C3 Fe1 C1 C11 -158.6(2) . . . . ?
C4 Fe1 C1 C2 -81.25(13) . . . . ?
C4 Fe1 C1 C5 37.29(13) . . . . ?
C4 Fe1 C1 C11 157.6(2) . . . . ?
C5 Fe1 C1 C2 -118.54(17) . . . . ?
C5 Fe1 C1 C11 120.3(2) . . . . ?
C6 Fe1 C1 C2 41.3(4) . . . . ?
C6 Fe1 C1 C5 159.8(3) . . . . ?
C6 Fe1 C1 C11 -79.8(4) . . . . ?
C7 Fe1 C1 C2 -166.94(19) . . . . ?
C7 Fe1 C1 C5 -48.4(2) . . . . ?
C7 Fe1 C1 C11 71.9(3) . . . . ?
C8 Fe1 C1 C2 158.18(13) . . . . ?
C8 Fe1 C1 C5 -83.28(14) . . . . ?
C8 Fe1 C1 C11 37.0(2) . . . . ?
C9 Fe1 C1 C2 115.37(13) . . . . ?
C9 Fe1 C1 C5 -126.08(13) . . . . ?
C9 Fe1 C1 C11 -5.8(2) . . . . ?
C10 Fe1 C1 C2 74.59(15) . . . . ?
C10 Fe1 C1 C5 -166.87(13) . . . . ?
C10 Fe1 C1 C11 -46.6(2) . . . . ?
C1 Fe1 C2 C3 -119.88(17) . . . . ?
C3 Fe1 C2 C1 119.88(17) . . . . ?
C4 Fe1 C2 C1 82.07(13) . . . . ?
C4 Fe1 C2 C3 -37.82(13) . . . . ?
C5 Fe1 C2 C1 38.07(12) . . . . ?
C5 Fe1 C2 C3 -81.82(13) . . . . ?
C6 Fe1 C2 C1 -167.23(12) . . . . ?
C6 Fe1 C2 C3 72.89(16) . . . . ?
C7 Fe1 C2 C1 159.0(3) . . . . ?
C7 Fe1 C2 C3 39.2(4) . . . . ?
C8 Fe1 C2 C1 -48.3(3) . . . . ?
C8 Fe1 C2 C3 -168.23(19) . . . . ?
C9 Fe1 C2 C1 -83.13(14) . . . . ?
C9 Fe1 C2 C3 156.98(13) . . . . ?
C10 Fe1 C2 C1 -125.85(12) . . . . ?
C10 Fe1 C2 C3 114.26(14) . . . . ?
C1 Fe1 C3 C2 37.42(12) . . . . ?
C1 Fe1 C3 C4 -81.65(13) . . . . ?
C2 Fe1 C3 C4 -119.06(18) . . . . ?
C4 Fe1 C3 C2 119.06(18) . . . . ?
C5 Fe1 C3 C2 81.24(13) . . . . ?
C5 Fe1 C3 C4 -37.82(12) . . . . ?
C6 Fe1 C3 C2 -126.55(13) . . . . ?
C6 Fe1 C3 C4 114.38(13) . . . . ?
C7 Fe1 C3 C2 -167.44(13) . . . . ?
C7 Fe1 C3 C4 73.50(16) . . . . ?
C8 Fe1 C3 C2 161.9(3) . . . . ?
C8 Fe1 C3 C4 42.8(4) . . . . ?
C9 Fe1 C3 C2 -51.1(2) . . . . ?
C9 Fe1 C3 C4 -170.14(18) . . . . ?
C10 Fe1 C3 C2 -84.29(15) . . . . ?
C10 Fe1 C3 C4 156.65(13) . . . . ?
C1 Fe1 C4 C3 81.88(13) . . . . ?
C1 Fe1 C4 C5 -37.23(12) . . . . ?
C2 Fe1 C4 C3 37.89(12) . . . . ?
C2 Fe1 C4 C5 -81.22(13) . . . . ?
C3 Fe1 C4 C5 -119.11(18) . . . . ?
C5 Fe1 C4 C3 119.11(18) . . . . ?
C6 Fe1 C4 C3 -83.13(15) . . . . ?
C6 Fe1 C4 C5 157.77(13) . . . . ?
C7 Fe1 C4 C3 -125.57(14) . . . . ?
C7 Fe1 C4 C5 115.32(14) . . . . ?
C8 Fe1 C4 C3 -166.19(13) . . . . ?
C8 Fe1 C4 C5 74.70(16) . . . . ?
C9 Fe1 C4 C3 164.2(3) . . . . ?
C9 Fe1 C4 C5 45.1(4) . . . . ?
C10 Fe1 C4 C3 -50.8(3) . . . . ?
C10 Fe1 C4 C5 -169.95(19) . . . . ?
C1 Fe1 C5 C4 120.09(18) . . . . ?
C2 Fe1 C5 C1 -38.20(12) . . . . ?
C2 Fe1 C5 C4 81.89(14) . . . . ?
C3 Fe1 C5 C1 -82.28(13) . . . . ?
C3 Fe1 C5 C4 37.81(13) . . . . ?
C4 Fe1 C5 C1 -120.09(18) . . . . ?
C6 Fe1 C5 C1 -168.02(19) . . . . ?
C6 Fe1 C5 C4 -47.9(3) . . . . ?
C7 Fe1 C5 C1 157.74(13) . . . . ?
C7 Fe1 C5 C4 -82.18(15) . . . . ?
C8 Fe1 C5 C1 114.82(13) . . . . ?
C8 Fe1 C5 C4 -125.10(14) . . . . ?
C9 Fe1 C5 C1 74.00(15) . . . . ?
C9 Fe1 C5 C4 -165.92(13) . . . . ?
C10 Fe1 C5 C1 43.0(4) . . . . ?
C10 Fe1 C5 C4 163.0(3) . . . . ?
C1 Fe1 C6 C7 161.3(3) . . . . ?
C1 Fe1 C6 C10 42.4(4) . . . . ?
C2 Fe1 C6 C7 -166.21(13) . . . . ?
C2 Fe1 C6 C10 74.92(17) . . . . ?
C3 Fe1 C6 C7 -125.32(14) . . . . ?
C3 Fe1 C6 C10 115.81(15) . . . . ?
C4 Fe1 C6 C7 -82.57(16) . . . . ?
C4 Fe1 C6 C10 158.56(14) . . . . ?
C5 Fe1 C6 C7 -49.0(3) . . . . ?
C5 Fe1 C6 C10 -167.83(19) . . . . ?
C7 Fe1 C6 C10 -118.9(2) . . . . ?
C8 Fe1 C6 C7 37.85(14) . . . . ?
C8 Fe1 C6 C10 -81.02(15) . . . . ?
C9 Fe1 C6 C7 81.61(15) . . . . ?
C9 Fe1 C6 C10 -37.25(14) . . . . ?
C10 Fe1 C6 C7 118.9(2) . . . . ?
C1 Fe1 C7 C6 -168.73(17) . . . . ?
C1 Fe1 C7 C8 -49.7(3) . . . . ?
C2 Fe1 C7 C6 43.2(4) . . . . ?
C2 Fe1 C7 C8 162.2(3) . . . . ?
C3 Fe1 C7 C6 73.82(17) . . . . ?
C3 Fe1 C7 C8 -167.17(13) . . . . ?
C4 Fe1 C7 C6 114.72(14) . . . . ?
C4 Fe1 C7 C8 -126.28(14) . . . . ?
C5 Fe1 C7 C6 157.30(13) . . . . ?
C5 Fe1 C7 C8 -83.70(15) . . . . ?
C6 Fe1 C7 C8 119.0(2) . . . . ?
C9 Fe1 C7 C6 -81.40(15) . . . . ?
C9 Fe1 C7 C8 37.60(14) . . . . ?
C8 Fe1 C7 C6 -119.0(2) . . . . ?
C10 Fe1 C7 C6 -37.78(14) . . . . ?
C10 Fe1 C7 C8 81.22(15) . . . . ?
C1 Fe1 C8 C7 157.17(14) . . . . ?
C1 Fe1 C8 C9 -83.61(15) . . . . ?
C2 Fe1 C8 C7 -168.63(19) . . . . ?
C2 Fe1 C8 C9 -49.4(3) . . . . ?
C3 Fe1 C8 C7 39.5(4) . . . . ?
C3 Fe1 C8 C9 158.7(3) . . . . ?
C4 Fe1 C8 C7 72.80(17) . . . . ?
C4 Fe1 C8 C9 -167.98(13) . . . . ?
C5 Fe1 C8 C7 114.27(15) . . . . ?
C5 Fe1 C8 C9 -126.51(13) . . . . ?
C6 Fe1 C8 C7 -37.79(14) . . . . ?
C6 Fe1 C8 C9 81.43(15) . . . . ?
C7 Fe1 C8 C9 119.2(2) . . . . ?
C9 Fe1 C8 C7 -119.2(2) . . . . ?
C10 Fe1 C8 C7 -81.55(15) . . . . ?
C10 Fe1 C8 C9 37.67(13) . . . . ?
C1 Fe1 C9 C8 114.54(14) . . . . ?
C1 Fe1 C9 C10 -126.48(14) . . . . ?
C2 Fe1 C9 C8 157.67(14) . . . . ?
C2 Fe1 C9 C10 -83.35(15) . . . . ?
C3 Fe1 C9 C8 -166.27(19) . . . . ?
C3 Fe1 C9 C10 -47.3(3) . . . . ?
C4 Fe1 C9 C8 37.8(4) . . . . ?
C4 Fe1 C9 C10 156.8(3) . . . . ?
C5 Fe1 C9 C8 73.24(16) . . . . ?
C5 Fe1 C9 C10 -167.78(13) . . . . ?
C6 Fe1 C9 C8 -81.63(15) . . . . ?
C6 Fe1 C9 C10 37.35(14) . . . . ?
C7 Fe1 C9 C8 -37.76(15) . . . . ?
C7 Fe1 C9 C10 81.23(15) . . . . ?
C8 Fe1 C9 C10 119.0(2) . . . . ?
C10 Fe1 C9 C8 -119.0(2) . . . . ?
C1 Fe1 C10 C6 -166.85(14) . . . . ?
C1 Fe1 C10 C9 73.39(16) . . . . ?
C2 Fe1 C10 C6 -125.16(15) . . . . ?
C2 Fe1 C10 C9 115.08(14) . . . . ?
C3 Fe1 C10 C6 -81.81(17) . . . . ?
C3 Fe1 C10 C9 158.43(13) . . . . ?
C4 Fe1 C10 C6 -46.2(3) . . . . ?
C4 Fe1 C10 C9 -165.91(19) . . . . ?
C5 Fe1 C10 C6 159.3(3) . . . . ?
C5 Fe1 C10 C9 39.5(4) . . . . ?
C6 Fe1 C10 C9 -119.8(2) . . . . ?
C7 Fe1 C10 C6 37.92(15) . . . . ?
C7 Fe1 C10 C9 -81.84(15) . . . . ?
C8 Fe1 C10 C6 81.95(16) . . . . ?
C8 Fe1 C10 C9 -37.81(14) . . . . ?
C9 Fe1 C10 C6 119.8(2) . . . . ?
N4 P1 N1 P2 57.29(17) . . . . ?
N5 P1 N1 P2 -69.33(16) . . . . ?
N6 P1 N1 P2 -173.74(13) . . . . ?
N1 P1 N4 P4 34.55(18) . . . . ?
N5 P1 N4 P4 164.53(13) . . . . ?
N6 P1 N4 P4 -92.56(15) . . . . ?
N1 P1 N5 C11 90.35(15) . . . . ?
N1 P1 N5 C12 -140.17(13) . . . . ?
N4 P1 N5 C11 -41.63(16) . . . . ?
N4 P1 N5 C12 87.85(14) . . . . ?
N6 P1 N5 C11 -156.85(14) . . . . ?
N6 P1 N5 C12 -27.37(14) . . . . ?
N1 P1 N6 C13 122.28(15) . . . . ?
N1 P1 N6 C14 -16.50(19) . . . . ?
N4 P1 N6 C13 -105.85(15) . . . . ?
N4 P1 N6 C14 115.38(17) . . . . ?
N5 P1 N6 C13 4.84(15) . . . . ?
N5 P1 N6 C14 -133.94(17) . . . . ?
N2 P2 N1 P1 -40.17(18) . . . . ?
N7 P2 N1 P1 79.18(15) . . . . ?
N8 P2 N1 P1 -167.53(14) . . . . ?
N1 P2 N2 P3 -51.55(18) . . . . ?
N7 P2 N2 P3 -174.25(14) . . . . ?
N8 P2 N2 P3 71.40(16) . . . . ?
N1 P2 N7 C16 -148.13(18) . . . . ?
N1 P2 N7 C19 50.46(18) . . . . ?
N2 P2 N7 C16 -17.2(2) . . . . ?
N2 P2 N7 C19 -178.66(16) . . . . ?
N8 P2 N7 C16 101.22(19) . . . . ?
N8 P2 N7 C19 -60.19(18) . . . . ?
N1 P2 N8 C20 -164.46(18) . . . . ?
N1 P2 N8 C23 1.3(2) . . . . ?
N2 P2 N8 C20 62.4(2) . . . . ?
N2 P2 N8 C23 -131.8(2) . . . . ?
N7 P2 N8 C20 -49.3(2) . . . . ?
N7 P2 N8 C23 116.5(2) . . . . ?
N3 P3 N2 P2 34.06(18) . . . . ?
N9 P3 N2 P2 -88.40(16) . . . . ?
N10 P3 N2 P2 162.79(14) . . . . ?
N2 P3 N3 P4 52.39(19) . . . . ?
N9 P3 N3 P4 -179.35(14) . . . . ?
N10 P3 N3 P4 -70.52(17) . . . . ?
N2 P3 N9 C24 90.53(19) . . . . ?
N2 P3 N9 C27 -55.36(19) . . . . ?
N3 P3 N9 C24 -39.6(2) . . . . ?
N3 P3 N9 C27 174.54(17) . . . . ?
N10 P3 N9 C24 -159.05(18) . . . . ?
N10 P3 N9 C27 55.06(18) . . . . ?
N2 P3 N10 C28 175.97(16) . . . . ?
N2 P3 N10 C31 -46.41(17) . . . . ?
N3 P3 N10 C28 -53.63(18) . . . . ?
N3 P3 N10 C31 84.00(17) . . . . ?
N9 P3 N10 C28 56.73(17) . . . . ?
N9 P3 N10 C31 -165.64(16) . . . . ?
N4 P4 N3 P3 -32.8(2) . . . . ?
N11 P4 N3 P3 -160.50(15) . . . . ?
N12 P4 N3 P3 87.28(16) . . . . ?
N3 P4 N4 P1 -57.66(17) . . . . ?
N11 P4 N4 P1 64.99(16) . . . . ?
N12 P4 N4 P1 177.37(14) . . . . ?
N3 P4 N11 C32 14.0(2) . . . . ?
N3 P4 N11 C35 -179.71(17) . . . . ?
N4 P4 N11 C32 -118.2(2) . . . . ?
N4 P4 N11 C35 48.1(2) . . . . ?
N12 P4 N11 C32 131.4(2) . . . . ?
N12 P4 N11 C35 -62.36(19) . . . . ?
N3 P4 N12 C36 61.5(2) . . . . ?
N3 P4 N12 C39 -133.84(19) . . . . ?
N4 P4 N12 C36 -167.85(17) . . . . ?
N4 P4 N12 C39 -3.2(2) . . . . ?
N11 P4 N12 C36 -49.21(19) . . . . ?
N11 P4 N12 C39 115.4(2) . . . . ?
P1 N5 C11 C1 -171.91(14) . . . . ?
C12 N5 C11 C1 62.7(2) . . . . ?
P1 N5 C12 C13 40.89(18) . . . . ?
C11 N5 C12 C13 170.56(16) . . . . ?
P1 N6 C13 C12 18.2(2) . . . . ?
C14 N6 C13 C12 158.83(17) . . . . ?
P1 N6 C14 C15 -156.14(17) . . . . ?
C13 N6 C14 C15 67.0(3) . . . . ?
P2 N7 C16 C17 -144.44(19) . . . . ?
C19 N7 C16 C17 18.4(3) . . . . ?
P2 N7 C19 C18 164.73(15) . . . . ?
C16 N7 C19 C18 0.8(2) . . . . ?
P2 N8 C20 C21 172.08(17) . . . . ?
C23 N8 C20 C21 4.2(3) . . . . ?
P2 N8 C23 C22 -147.63(19) . . . . ?
C20 N8 C23 C22 19.3(3) . . . . ?
P3 N9 C24 C25 -147.17(16) . . . . ?
C27 N9 C24 C25 2.1(3) . . . . ?
P3 N9 C27 C26 171.59(16) . . . . ?
C24 N9 C27 C26 22.8(2) . . . . ?
P3 N10 C28 C29 164.01(18) . . . . ?
C31 N10 C28 C29 22.8(2) . . . . ?
P3 N10 C31 C30 -143.83(19) . . . . ?
C28 N10 C31 C30 -2.6(3) . . . . ?
P4 N11 C32 C33 165.9(3) . . . . ?
C35 N11 C32 C33 -1.4(3) . . . . ?
P4 N11 C35 C34 -178.54(19) . . . . ?
C32 N11 C35 C34 -10.4(3) . . . . ?
P4 N12 C36 C37 -175.34(18) . . . . ?
C39 N12 C36 C37 17.9(3) . . . . ?
P4 N12 C39 C38 -163.66(18) . . . . ?
C36 N12 C39 C38 2.2(3) . . . . ?
Fe1 C1 C2 C3 59.10(14) . . . . ?
C5 C1 C2 Fe1 -59.47(14) . . . . ?
C5 C1 C2 C3 -0.4(2) . . . . ?
C11 C1 C2 Fe1 121.4(2) . . . . ?
C11 C1 C2 C3 -179.49(19) . . . . ?
Fe1 C1 C5 C4 -58.64(14) . . . . ?
C2 C1 C5 Fe1 59.17(14) . . . . ?
C2 C1 C5 C4 0.5(2) . . . . ?
C11 C1 C5 Fe1 -121.7(2) . . . . ?
C11 C1 C5 C4 179.66(19) . . . . ?
Fe1 C1 C11 N5 168.46(14) . . . . ?
C2 C1 C11 N5 77.9(3) . . . . ?
C5 C1 C11 N5 -101.0(2) . . . . ?
Fe1 C2 C3 C4 59.41(15) . . . . ?
C1 C2 C3 Fe1 -59.34(14) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
Fe1 C4 C3 C2 -59.30(14) . . . . ?
C5 C4 C3 Fe1 59.56(14) . . . . ?
C5 C4 C3 C2 0.3(2) . . . . ?
Fe1 C4 C5 C1 58.86(14) . . . . ?
C3 C4 C5 Fe1 -59.36(14) . . . . ?
C3 C4 C5 C1 -0.5(2) . . . . ?
Fe1 C6 C7 C8 -59.75(16) . . . . ?
C10 C6 C7 Fe1 59.80(16) . . . . ?
C10 C6 C7 C8 0.1(3) . . . . ?
Fe1 C6 C10 C9 59.27(16) . . . . ?
C7 C6 C10 Fe1 -59.49(16) . . . . ?
C7 C6 C10 C9 -0.2(3) . . . . ?
Fe1 C7 C8 C9 -59.59(16) . . . . ?
C6 C7 C8 Fe1 59.72(16) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
Fe1 C9 C8 C7 59.21(16) . . . . ?
C10 C9 C8 Fe1 -59.48(15) . . . . ?
C10 C9 C8 C7 -0.3(3) . . . . ?
Fe1 C9 C10 C6 -59.03(16) . . . . ?
C8 C9 C10 Fe1 59.33(15) . . . . ?
C8 C9 C10 C6 0.3(3) . . . . ?
N5 C12 C13 N6 -37.2(2) . . . . ?
N7 C16 C17 C18 -30.7(3) . . . . ?
C19 C18 C17 C16 31.5(3) . . . . ?
C17 C18 C19 N7 -20.1(3) . . . . ?
N8 C20 C21 C22 -26.0(3) . . . . ?
C20 C21 C22 C23 37.7(3) . . . . ?
N8 C23 C22 C21 -34.9(3) . . . . ?
N9 C24 C25 C26 -26.3(2) . . . . ?
C24 C25 C26 C27 40.2(2) . . . . ?
N9 C27 C26 C25 -38.4(2) . . . . ?
N10 C28 C29 C30 -34.4(3) . . . . ?
C28 C29 C30 C31 33.4(3) . . . . ?
N10 C31 C30 C29 -19.4(3) . . . . ?
N11 C32 C33 C34 13.6(5) . . . . ?
C32 C33 C34 C35 -20.4(5) . . . . ?
N11 C35 C34 C33 18.6(4) . . . . ?
N12 C36 C37 C38 -30.7(3) . . . . ?
C39 C38 C37 C36 32.6(3) . . . . ?
N12 C39 C38 C37 -21.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_14gyte210_zk_tmetpy_0m
_database_code_depnum_ccdc_archive 'CCDC 1448396'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        4a
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H66 Fe N12 P4'
_chemical_formula_sum            'C38 H66 Fe N12 P4'
_chemical_formula_weight         870.76

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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'
'-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                   33.4714(6)
_cell_length_b                   11.0459(3)
_cell_length_c                   23.2196(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.801(2)
_cell_angle_gamma                90.00
_cell_volume                     8554.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3712
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS; Bruker, 2005'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_measurement_device_type  
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28485
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         27.10
_reflns_number_total             9427
_reflns_number_gt                7521
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 1999) and PLATON (Spek, 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0809P)²+52.4308P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9427
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.226383(14) 0.26902(4) 0.192037(19) 0.01674(13) Uani 1 1 d . . .
P1 P 0.16611(2) 0.32886(8) 0.41956(3) 0.01492(18) Uani 1 1 d . . .
P2 P 0.12406(2) 0.11564(8) 0.45106(4) 0.01892(19) Uani 1 1 d . . .
P3 P 0.05697(3) 0.17431(9) 0.36942(4) 0.0219(2) Uani 1 1 d . . .
P4 P 0.09267(3) 0.41737(9) 0.36199(4) 0.0236(2) Uani 1 1 d . . .
N1 N 0.15750(8) 0.1877(3) 0.42048(12) 0.0184(6) Uani 1 1 d . . .
N2 N 0.07841(9) 0.1295(3) 0.42854(13) 0.0262(7) Uani 1 1 d . . .
N3 N 0.07009(10) 0.2974(3) 0.34264(16) 0.0354(8) Uani 1 1 d . . .
N4 N 0.12911(8) 0.4180(3) 0.41024(12) 0.0202(6) Uani 1 1 d . . .
N5 N 0.20156(7) 0.3513(2) 0.37288(11) 0.0150(5) Uani 1 1 d . . .
N6 N 0.19541(8) 0.3745(3) 0.47743(12) 0.0194(6) Uani 1 1 d . . .
N7 N 0.13976(11) -0.0245(3) 0.44814(17) 0.0381(9) Uani 1 1 d . . .
N8 N 0.12317(9) 0.1436(3) 0.52073(12) 0.0289(7) Uani 1 1 d . . .
N9 N 0.00909(9) 0.1716(3) 0.38060(14) 0.0324(8) Uani 1 1 d . . .
N10 N 0.05962(9) 0.0767(3) 0.31519(13) 0.0275(7) Uani 1 1 d . . .
N11 N 0.06249(10) 0.5233(3) 0.38505(18) 0.0397(9) Uani 1 1 d . . .
N12 N 0.10692(10) 0.4717(3) 0.30063(14) 0.0309(7) Uani 1 1 d . . .
C1 C 0.22599(9) 0.3229(3) 0.27650(13) 0.0160(6) Uani 1 1 d . . .
C2 C 0.26244(10) 0.2619(3) 0.26744(14) 0.0194(7) Uani 1 1 d . . .
H2 H 0.2720 0.1923 0.2865 0.023 Uiso 1 1 calc R . .
C3 C 0.28189(10) 0.3253(3) 0.22421(15) 0.0233(7) Uani 1 1 d . . .
H3 H 0.3062 0.3044 0.2101 0.028 Uiso 1 1 calc R . .
C4 C 0.25767(11) 0.4254(3) 0.20662(15) 0.0233(7) Uani 1 1 d . . .
H4 H 0.2633 0.4822 0.1788 0.028 Uiso 1 1 calc R . .
C5 C 0.22317(10) 0.4250(3) 0.23860(14) 0.0207(7) Uani 1 1 d . . .
H5 H 0.2024 0.4812 0.2354 0.025 Uiso 1 1 calc R . .
C6 C 0.23429(12) 0.1370(4) 0.13294(16) 0.0309(9) Uani 1 1 d . . .
H6 H 0.2585 0.0997 0.1268 0.037 Uiso 1 1 calc R . .
C7 C 0.21871(13) 0.2414(4) 0.10471(16) 0.0337(9) Uani 1 1 d . . .
H7 H 0.2307 0.2851 0.0766 0.040 Uiso 1 1 calc R . .
C8 C 0.18137(12) 0.2684(4) 0.12670(17) 0.0318(9) Uani 1 1 d . . .
H8 H 0.1646 0.3330 0.1156 0.038 Uiso 1 1 calc R . .
C9 C 0.17420(11) 0.1799(4) 0.16825(16) 0.0282(8) Uani 1 1 d . . .
H9 H 0.1518 0.1757 0.1894 0.034 Uiso 1 1 calc R . .
C10 C 0.20692(12) 0.0982(3) 0.17222(16) 0.0277(8) Uani 1 1 d . . .
H10 H 0.2099 0.0311 0.1964 0.033 Uiso 1 1 calc R . .
C11 C 0.19623(9) 0.2845(3) 0.31804(14) 0.0174(6) Uani 1 1 d . . .
H11A H 0.1693 0.2980 0.3005 0.021 Uiso 1 1 calc R . .
H11B H 0.1993 0.1985 0.3257 0.021 Uiso 1 1 calc R . .
C12 C 0.24061(9) 0.3345(3) 0.40571(14) 0.0197(7) Uani 1 1 d . . .
H12A H 0.2619 0.3708 0.3856 0.024 Uiso 1 1 calc R . .
H12B H 0.2464 0.2492 0.4117 0.024 Uiso 1 1 calc R . .
C13 C 0.23643(10) 0.3981(3) 0.46312(14) 0.0214(7) Uani 1 1 d . . .
H13A H 0.2556 0.3661 0.4929 0.026 Uiso 1 1 calc R . .
H13B H 0.2410 0.4845 0.4595 0.026 Uiso 1 1 calc R . .
C14 C 0.18050(12) 0.4525(4) 0.52111(16) 0.0302(8) Uani 1 1 d . . .
H14A H 0.1530 0.4329 0.5258 0.045 Uiso 1 1 calc R . .
H14B H 0.1824 0.5355 0.5093 0.045 Uiso 1 1 calc R . .
H14C H 0.1963 0.4408 0.5571 0.045 Uiso 1 1 calc R . .
C15 C 0.11842(16) -0.1213(4) 0.4767(2) 0.0491(12) Uani 1 1 d . . .
H15A H 0.0897 -0.1152 0.4674 0.059 Uiso 1 1 calc R . .
H15B H 0.1240 -0.1177 0.5183 0.059 Uiso 1 1 calc R . .
C16 C 0.13434(17) -0.2342(4) 0.4532(3) 0.0583(15) Uani 1 1 d . . .
H16A H 0.1179 -0.2601 0.4190 0.070 Uiso 1 1 calc R . .
H16B H 0.1350 -0.2985 0.4818 0.070 Uiso 1 1 calc R . .
C17 C 0.17624(14) -0.2032(4) 0.4383(2) 0.0433(11) Uani 1 1 d . . .
H17A H 0.1838 -0.2525 0.4064 0.052 Uiso 1 1 calc R . .
H17B H 0.1955 -0.2158 0.4713 0.052 Uiso 1 1 calc R . .
C18 C 0.17413(12) -0.0706(4) 0.42154(18) 0.0320(9) Uani 1 1 d . . .
H18A H 0.1984 -0.0285 0.4360 0.038 Uiso 1 1 calc R . .
H18B H 0.1706 -0.0615 0.3799 0.038 Uiso 1 1 calc R . .
C19 C 0.15858(10) 0.1288(4) 0.56139(15) 0.0283(8) Uani 1 1 d . . .
H19A H 0.1795 0.1852 0.5530 0.034 Uiso 1 1 calc R . .
H19B H 0.1690 0.0469 0.5602 0.034 Uiso 1 1 calc R . .
C20 C 0.14330(15) 0.1553(7) 0.61871(18) 0.0666(19) Uani 1 1 d . . .
H20A H 0.1441 0.0823 0.6420 0.080 Uiso 1 1 calc R . .
H20B H 0.1602 0.2157 0.6390 0.080 Uiso 1 1 calc R . .
C21 C 0.10506(19) 0.1966(11) 0.6107(2) 0.122(4) Uani 1 1 d . . .
H21A H 0.1039 0.2785 0.6256 0.147 Uiso 1 1 calc R . .
H21B H 0.0878 0.1462 0.6323 0.147 Uiso 1 1 calc R . .
C22 C 0.09005(13) 0.1956(5) 0.54798(18) 0.0454(12) Uani 1 1 d . . .
H22A H 0.0661 0.1463 0.5414 0.054 Uiso 1 1 calc R . .
H22B H 0.0842 0.2769 0.5339 0.054 Uiso 1 1 calc R . .
C23 C -0.00689(19) 0.1609(6) 0.4328(3) 0.0756(18) Uani 1 1 d . . .
H23A H 0.0108 0.1945 0.4639 0.091 Uiso 1 1 calc R . .
H23B H -0.0127 0.0771 0.4415 0.091 Uiso 1 1 calc R . .
C24 C -0.0481(3) 0.2409(12) 0.4215(5) 0.136 Uani 1 1 d . . .
H24A H -0.0678 0.2192 0.4481 0.164 Uiso 1 1 calc R . .
H24B H -0.0428 0.3271 0.4240 0.164 Uiso 1 1 calc R . .
C25 C -0.05989(15) 0.2062(8) 0.3664(3) 0.078(2) Uani 1 1 d . . .
H25A H -0.0799 0.2611 0.3486 0.093 Uiso 1 1 calc R . .
H25B H -0.0708 0.1248 0.3656 0.093 Uiso 1 1 calc R . .
C26 C -0.02192(12) 0.2114(5) 0.3361(2) 0.0471(12) Uani 1 1 d . . .
H26A H -0.0233 0.1576 0.3030 0.057 Uiso 1 1 calc R . .
H26B H -0.0167 0.2931 0.3234 0.057 Uiso 1 1 calc R . .
C27 C 0.04524(14) -0.0481(4) 0.3233(2) 0.0435(11) Uani 1 1 d . . .
H27A H 0.0162 -0.0510 0.3203 0.052 Uiso 1 1 calc R . .
H27B H 0.0554 -0.0799 0.3606 0.052 Uiso 1 1 calc R . .
C28 C 0.06185(16) -0.1182(6) 0.2747(3) 0.0640(16) Uani 1 1 d . . .
H28A H 0.0652 -0.2031 0.2847 0.077 Uiso 1 1 calc R . .
H28B H 0.0445 -0.1113 0.2393 0.077 Uiso 1 1 calc R . .
C29 C 0.1013(2) -0.0593(6) 0.2688(3) 0.0728(19) Uani 1 1 d . . .
H29A H 0.1084 -0.0654 0.2292 0.087 Uiso 1 1 calc R . .
H29B H 0.1221 -0.0981 0.2939 0.087 Uiso 1 1 calc R . .
C30 C 0.09684(12) 0.0715(5) 0.28553(17) 0.0375(10) Uani 1 1 d . . .
H30A H 0.1196 0.0975 0.3111 0.045 Uiso 1 1 calc R . .
H30B H 0.0948 0.1229 0.2516 0.045 Uiso 1 1 calc R . .
C31 C 0.05211(16) 0.5236(5) 0.4449(3) 0.0587(16) Uani 1 1 d . . .
H31A H 0.0750 0.5436 0.4715 0.070 Uiso 1 1 calc R . .
H31B H 0.0411 0.4464 0.4556 0.070 Uiso 1 1 calc R . .
C32 C 0.0204(3) 0.6239(7) 0.4419(5) 0.115(4) Uani 1 1 d . . .
H32A H 0.0019 0.6115 0.4714 0.138 Uiso 1 1 calc R . .
H32B H 0.0331 0.7023 0.4482 0.138 Uiso 1 1 calc R . .
C33 C -0.0009(2) 0.6187(10) 0.3844(6) 0.132(4) Uani 1 1 d . . .
H33A H -0.0076 0.6996 0.3704 0.159 Uiso 1 1 calc R . .
H33B H -0.0254 0.5723 0.3853 0.159 Uiso 1 1 calc R . .
C34 C 0.02710(14) 0.5588(5) 0.3467(3) 0.071(2) Uani 1 1 d . . .
H34A H 0.0146 0.4881 0.3281 0.086 Uiso 1 1 calc R . .
H34B H 0.0347 0.6141 0.3171 0.086 Uiso 1 1 calc R . .
C35 C 0.08882(18) 0.4383(5) 0.2430(2) 0.0566(14) Uani 1 1 d . . .
H35A H 0.0923 0.3525 0.2359 0.068 Uiso 1 1 calc R . .
H35B H 0.0604 0.4571 0.2393 0.068 Uiso 1 1 calc R . .
C36 C 0.1093(3) 0.5075(8) 0.2044(2) 0.106(3) Uani 1 1 d . . .
H36A H 0.0909 0.5319 0.1720 0.128 Uiso 1 1 calc R . .
H36B H 0.1305 0.4596 0.1898 0.128 Uiso 1 1 calc R . .
C37 C 0.12687(12) 0.6178(4) 0.23485(17) 0.0338(9) Uani 1 1 d . . .
H37A H 0.1093 0.6870 0.2284 0.041 Uiso 1 1 calc R . .
H37B H 0.1528 0.6372 0.2216 0.041 Uiso 1 1 calc R . .
C38 C 0.13081(11) 0.5817(4) 0.29871(16) 0.0291(8) Uani 1 1 d . . .
H38A H 0.1586 0.5662 0.3120 0.035 Uiso 1 1 calc R . .
H38B H 0.1204 0.6447 0.3224 0.035 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.051(3) . ?
Fe1 C2 2.043(3) . ?
Fe1 C3 2.040(3) . ?
Fe1 C4 2.034(4) . ?
Fe1 C5 2.041(3) . ?
Fe1 C6 2.035(4) . ?
Fe1 C7 2.045(4) . ?
Fe1 C8 2.047(4) . ?
Fe1 C9 2.041(4) . ?
Fe1 C10 2.036(4) . ?
P1 N1 1.587(3) . ?
P1 N4 1.583(3) . ?
P1 N5 1.691(3) . ?
P1 N6 1.673(3) . ?
P2 N1 1.589(3) . ?
P2 N2 1.580(3) . ?
P2 N7 1.638(4) . ?
P2 N8 1.650(3) . ?
P3 N2 1.575(3) . ?
P3 N3 1.572(4) . ?
P3 N9 1.645(3) . ?
P3 N10 1.666(3) . ?
P4 N3 1.573(4) . ?
P4 N4 1.586(3) . ?
P4 N11 1.664(4) . ?
P4 N12 1.653(3) . ?
N5 C11 1.469(4) . ?
N5 C12 1.469(4) . ?
N6 C13 1.463(4) . ?
N6 C14 1.451(4) . ?
N7 C15 1.475(5) . ?
N7 C18 1.444(5) . ?
N8 C19 1.461(4) . ?
N8 C22 1.441(5) . ?
N9 C23 1.370(8) . ?
N9 C26 1.469(5) . ?
N10 C27 1.477(5) . ?
N10 C30 1.474(5) . ?
N11 C31 1.459(7) . ?
N11 C34 1.474(6) . ?
N12 C35 1.469(5) . ?
N12 C38 1.457(5) . ?
C2 C1 1.425(4) . ?
C2 C3 1.425(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C3 1.411(5) . ?
C4 H4 0.9300 . ?
C5 C1 1.428(5) . ?
C5 C4 1.425(5) . ?
C5 H5 0.9300 . ?
C6 C10 1.412(6) . ?
C6 H6 0.9300 . ?
C7 C6 1.405(6) . ?
C7 H7 0.9300 . ?
C8 C7 1.421(6) . ?
C8 C9 1.408(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.416(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C1 1.505(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.524(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.478(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C16 1.512(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C17 1.516(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.494(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C20 1.357(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C21 1.501(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C23 1.641(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C24 1.362(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C25 1.504(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.512(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C28 1.488(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C29 1.507(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.532(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C32 1.461(14) . ?
C33 C34 1.490(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.399(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C36 1.502(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C37 1.530(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 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
C2 Fe1 C1 40.75(12) . . ?
C3 Fe1 C1 68.90(13) . . ?
C4 Fe1 C1 68.81(13) . . ?
C5 Fe1 C1 40.85(13) . . ?
C6 Fe1 C1 149.84(15) . . ?
C7 Fe1 C1 168.85(16) . . ?
C8 Fe1 C1 130.28(15) . . ?
C9 Fe1 C1 108.97(14) . . ?
C10 Fe1 C1 117.24(14) . . ?
C3 Fe1 C2 40.85(14) . . ?
C4 Fe1 C2 68.36(14) . . ?
C5 Fe1 C2 68.43(14) . . ?
C6 Fe1 C2 116.69(15) . . ?
C9 Fe1 C2 130.10(15) . . ?
C10 Fe1 C2 108.22(14) . . ?
C4 Fe1 C3 40.54(15) . . ?
C6 Fe1 C3 107.42(15) . . ?
C10 Fe1 C3 128.99(15) . . ?
C3 Fe1 C5 68.64(14) . . ?
C4 Fe1 C5 40.92(13) . . ?
C6 Fe1 C5 167.84(16) . . ?
C9 Fe1 C5 117.95(15) . . ?
C10 Fe1 C5 150.64(15) . . ?
C4 Fe1 C6 128.82(15) . . ?
C2 Fe1 C7 149.30(16) . . ?
C3 Fe1 C7 116.32(15) . . ?
C4 Fe1 C7 108.18(16) . . ?
C5 Fe1 C7 130.04(16) . . ?
C6 Fe1 C7 40.28(17) . . ?
C9 Fe1 C7 68.04(16) . . ?
C10 Fe1 C7 68.06(16) . . ?
C2 Fe1 C8 168.65(15) . . ?
C3 Fe1 C8 149.73(16) . . ?
C4 Fe1 C8 117.59(16) . . ?
C5 Fe1 C8 109.11(15) . . ?
C6 Fe1 C8 68.10(16) . . ?
C7 Fe1 C8 40.64(17) . . ?
C9 Fe1 C8 40.31(16) . . ?
C10 Fe1 C8 68.14(16) . . ?
C3 Fe1 C9 168.10(16) . . ?
C4 Fe1 C9 150.71(16) . . ?
C6 Fe1 C9 68.18(15) . . ?
C10 Fe1 C9 40.64(16) . . ?
C4 Fe1 C10 167.23(15) . . ?
C6 Fe1 C10 40.59(16) . . ?
N1 P1 N5 106.89(14) . . ?
N1 P1 N6 112.35(15) . . ?
N4 P1 N1 118.19(15) . . ?
N4 P1 N5 113.86(14) . . ?
N4 P1 N6 108.75(15) . . ?
N6 P1 N5 94.31(13) . . ?
N1 P2 N7 102.36(16) . . ?
N1 P2 N8 114.58(16) . . ?
N2 P2 N1 120.11(16) . . ?
N2 P2 N7 112.47(19) . . ?
N2 P2 N8 102.14(15) . . ?
N7 P2 N8 104.45(19) . . ?
N2 P3 N9 103.62(17) . . ?
N2 P3 N10 113.95(18) . . ?
N3 P3 N2 119.66(17) . . ?
N3 P3 N9 112.71(19) . . ?
N3 P3 N10 103.09(19) . . ?
N9 P3 N10 102.81(16) . . ?
N3 P4 N4 121.89(17) . . ?
N3 P4 N11 113.26(19) . . ?
N3 P4 N12 103.09(19) . . ?
N4 P4 N11 102.79(18) . . ?
N4 P4 N12 110.30(16) . . ?
N12 P4 N11 104.39(19) . . ?
P1 N1 P2 129.34(19) . . ?
P3 N2 P2 132.55(19) . . ?
P3 N3 P4 139.4(2) . . ?
P1 N4 P4 129.84(19) . . ?
C11 N5 P1 116.2(2) . . ?
C12 N5 P1 106.9(2) . . ?
C12 N5 C11 115.2(3) . . ?
C13 N6 P1 111.7(2) . . ?
C14 N6 P1 121.8(2) . . ?
C14 N6 C13 115.9(3) . . ?
C15 N7 P2 119.9(3) . . ?
C18 N7 P2 128.4(3) . . ?
C18 N7 C15 111.7(3) . . ?
C19 N8 P2 122.2(2) . . ?
C22 N8 P2 125.6(3) . . ?
C22 N8 C19 111.9(3) . . ?
C23 N9 P3 126.8(4) . . ?
C23 N9 C26 110.0(4) . . ?
C26 N9 P3 121.6(3) . . ?
C27 N10 P3 118.0(3) . . ?
C30 N10 P3 118.6(3) . . ?
C30 N10 C27 108.7(3) . . ?
C31 N11 P4 120.4(3) . . ?
C31 N11 C34 109.3(4) . . ?
C34 N11 P4 118.1(4) . . ?
C35 N12 P4 124.5(3) . . ?
C38 N12 P4 121.9(3) . . ?
C38 N12 C35 111.5(3) . . ?
C2 C1 Fe1 69.34(18) . . ?
C2 C1 C5 107.2(3) . . ?
C2 C1 C11 125.6(3) . . ?
C5 C1 Fe1 69.22(18) . . ?
C5 C1 C11 127.2(3) . . ?
C11 C1 Fe1 126.1(2) . . ?
Fe1 C2 H2 126.5 . . ?
C1 C2 Fe1 69.92(18) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 Fe1 69.48(19) . . ?
C3 C2 C1 108.6(3) . . ?
C3 C2 H2 125.7 . . ?
Fe1 C3 H3 126.3 . . ?
C2 C3 Fe1 69.68(18) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 Fe1 69.5(2) . . ?
C4 C3 C2 107.7(3) . . ?
C4 C3 H3 126.2 . . ?
Fe1 C4 H4 126.0 . . ?
C3 C4 Fe1 70.0(2) . . ?
C3 C4 C5 108.5(3) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Fe1 69.8(2) . . ?
C5 C4 H4 125.8 . . ?
Fe1 C5 H5 126.4 . . ?
C1 C5 Fe1 69.94(19) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Fe1 69.26(19) . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 H5 126.0 . . ?
Fe1 C6 H6 125.8 . . ?
C7 C6 Fe1 70.2(2) . . ?
C7 C6 C10 108.3(3) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 Fe1 69.7(2) . . ?
C10 C6 H6 125.8 . . ?
Fe1 C7 H7 126.3 . . ?
C6 C7 Fe1 69.5(2) . . ?
C6 C7 C8 107.9(4) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 Fe1 69.7(2) . . ?
C8 C7 H7 126.0 . . ?
Fe1 C8 H8 126.2 . . ?
C7 C8 Fe1 69.6(2) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe1 69.6(2) . . ?
C9 C8 C7 107.8(4) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C8 C9 C10 108.2(3) . . ?
C8 C9 Fe1 70.1(2) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Fe1 69.5(2) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 125.9 . . ?
C6 C10 Fe1 69.7(2) . . ?
C6 C10 C9 107.8(3) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 Fe1 69.8(2) . . ?
C9 C10 H10 126.1 . . ?
N5 C11 C1 112.0(3) . . ?
N5 C11 H11A 109.2 . . ?
N5 C11 H11B 109.2 . . ?
C1 C11 H11A 109.2 . . ?
C1 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N5 C12 C13 104.7(3) . . ?
N5 C12 H12A 110.8 . . ?
N5 C12 H12B 110.8 . . ?
C13 C12 H12A 110.8 . . ?
C13 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
N6 C13 C12 105.8(3) . . ?
N6 C13 H13A 110.6 . . ?
N6 C13 H13B 110.6 . . ?
C12 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 C15 C16 104.1(4) . . ?
N7 C15 H15A 110.9 . . ?
N7 C15 H15B 110.9 . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 109.0 . . ?
C15 C16 C17 105.3(4) . . ?
C15 C16 H16A 110.7 . . ?
C15 C16 H16B 110.7 . . ?
C17 C16 H16A 110.7 . . ?
C17 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
C16 C17 C18 104.7(4) . . ?
C16 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
N7 C18 C17 104.7(3) . . ?
N7 C18 H18A 110.8 . . ?
N7 C18 H18B 110.8 . . ?
C17 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
H18A C18 H18B 108.9 . . ?
N8 C19 C20 103.5(3) . . ?
N8 C19 H19A 111.1 . . ?
N8 C19 H19B 111.1 . . ?
C20 C19 H19A 111.1 . . ?
C20 C19 H19B 111.1 . . ?
H19A C19 H19B 109.0 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C21 C20 C19 109.5(4) . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C22 111.4(4) . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N8 C22 C21 102.8(3) . . ?
N8 C22 H22A 111.2 . . ?
N8 C22 H22B 111.2 . . ?
C21 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
N9 C23 C24 101.4(6) . . ?
N9 C23 H23A 111.5 . . ?
N9 C23 H23B 111.5 . . ?
C24 C23 H23A 111.5 . . ?
C24 C23 H23B 111.5 . . ?
H23A C23 H23B 109.3 . . ?
C23 C24 H24A 111.8 . . ?
C23 C24 H24B 111.8 . . ?
C25 C24 C23 99.9(8) . . ?
C25 C24 H24A 111.8 . . ?
C25 C24 H24B 111.8 . . ?
H24A C24 H24B 109.5 . . ?
C24 C25 C26 103.8(6) . . ?
C24 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C26 C25 H25A 111.0 . . ?
C26 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
N9 C26 C25 103.6(4) . . ?
N9 C26 H26A 111.0 . . ?
N9 C26 H26B 111.0 . . ?
C25 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
N10 C27 C28 103.8(4) . . ?
N10 C27 H27A 111.0 . . ?
N10 C27 H27B 111.0 . . ?
C28 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
C27 C28 H28A 111.1 . . ?
C27 C28 H28B 111.1 . . ?
C29 C28 C27 103.3(4) . . ?
C29 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
H28A C28 H28B 109.1 . . ?
C28 C29 C30 106.7(5) . . ?
C28 C29 H29A 110.4 . . ?
C28 C29 H29B 110.4 . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
N10 C30 C29 105.3(4) . . ?
N10 C30 H30A 110.7 . . ?
N10 C30 H30B 110.7 . . ?
C29 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
N11 C31 C32 100.3(5) . . ?
N11 C31 H31A 111.7 . . ?
N11 C31 H31B 111.7 . . ?
C32 C31 H31A 111.7 . . ?
C32 C31 H31B 111.7 . . ?
H31A C31 H31B 109.5 . . ?
C31 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
C33 C32 C31 107.2(7) . . ?
C33 C32 H32A 110.3 . . ?
C33 C32 H32B 110.3 . . ?
H32A C32 H32B 108.5 . . ?
C32 C33 C34 105.8(6) . . ?
C32 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
C34 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
N11 C34 C33 106.0(7) . . ?
N11 C34 H34A 110.5 . . ?
N11 C34 H34B 110.5 . . ?
C33 C34 H34A 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
N12 C35 H35A 110.7 . . ?
N12 C35 H35B 110.7 . . ?
C36 C35 N12 105.0(4) . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C35 C36 C37 109.6(5) . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 C38 104.1(4) . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C38 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 109.0 . . ?
N12 C38 C37 104.1(3) . . ?
N12 C38 H38A 110.9 . . ?
N12 C38 H38B 110.9 . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 109.0 . . ?

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
C2 Fe1 C1 C5 118.8(3) . . . . ?
C2 Fe1 C1 C11 -119.7(4) . . . . ?
C3 Fe1 C1 C2 -37.4(2) . . . . ?
C3 Fe1 C1 C5 81.3(2) . . . . ?
C3 Fe1 C1 C11 -157.1(3) . . . . ?
C4 Fe1 C1 C2 -81.0(2) . . . . ?
C4 Fe1 C1 C5 37.7(2) . . . . ?
C4 Fe1 C1 C11 159.3(3) . . . . ?
C5 Fe1 C1 C2 -118.8(3) . . . . ?
C5 Fe1 C1 C11 121.6(4) . . . . ?
C6 Fe1 C1 C2 51.1(4) . . . . ?
C6 Fe1 C1 C5 169.9(3) . . . . ?
C6 Fe1 C1 C11 -68.5(4) . . . . ?
C7 Fe1 C1 C2 -157.4(7) . . . . ?
C7 Fe1 C1 C5 -38.6(8) . . . . ?
C7 Fe1 C1 C11 83.0(8) . . . . ?
C8 Fe1 C1 C2 170.2(2) . . . . ?
C8 Fe1 C1 C5 -71.1(3) . . . . ?
C8 Fe1 C1 C11 50.5(4) . . . . ?
C9 Fe1 C1 C2 130.1(2) . . . . ?
C9 Fe1 C1 C5 -111.1(2) . . . . ?
C9 Fe1 C1 C11 10.5(3) . . . . ?
C10 Fe1 C1 C2 86.6(2) . . . . ?
C10 Fe1 C1 C5 -154.6(2) . . . . ?
C10 Fe1 C1 C11 -33.0(3) . . . . ?
C1 Fe1 C2 C3 -119.9(3) . . . . ?
C3 Fe1 C2 C1 119.9(3) . . . . ?
C4 Fe1 C2 C1 82.2(2) . . . . ?
C4 Fe1 C2 C3 -37.7(2) . . . . ?
C5 Fe1 C2 C1 38.07(19) . . . . ?
C5 Fe1 C2 C3 -81.9(2) . . . . ?
C6 Fe1 C2 C1 -154.0(2) . . . . ?
C6 Fe1 C2 C3 86.0(2) . . . . ?
C7 Fe1 C2 C1 171.6(3) . . . . ?
C7 Fe1 C2 C3 51.7(4) . . . . ?
C8 Fe1 C2 C1 -41.5(9) . . . . ?
C8 Fe1 C2 C3 -161.4(7) . . . . ?
C9 Fe1 C2 C1 -71.0(3) . . . . ?
C9 Fe1 C2 C3 169.1(2) . . . . ?
C10 Fe1 C2 C1 -110.9(2) . . . . ?
C10 Fe1 C2 C3 129.2(2) . . . . ?
C1 Fe1 C3 C2 37.32(19) . . . . ?
C1 Fe1 C3 C4 -81.7(2) . . . . ?
C2 Fe1 C3 C4 -119.0(3) . . . . ?
C4 Fe1 C3 C2 119.0(3) . . . . ?
C5 Fe1 C3 C2 81.3(2) . . . . ?
C5 Fe1 C3 C4 -37.7(2) . . . . ?
C6 Fe1 C3 C2 -110.9(2) . . . . ?
C6 Fe1 C3 C4 130.1(2) . . . . ?
C7 Fe1 C3 C2 -153.5(2) . . . . ?
C7 Fe1 C3 C4 87.6(2) . . . . ?
C8 Fe1 C3 C2 172.9(3) . . . . ?
C8 Fe1 C3 C4 53.9(4) . . . . ?
C9 Fe1 C3 C2 -44.5(8) . . . . ?
C9 Fe1 C3 C4 -163.5(6) . . . . ?
C10 Fe1 C3 C2 -71.3(3) . . . . ?
C10 Fe1 C3 C4 169.7(2) . . . . ?
C1 Fe1 C4 C3 81.9(2) . . . . ?
C1 Fe1 C4 C5 -37.7(2) . . . . ?
C2 Fe1 C4 C3 38.0(2) . . . . ?
C2 Fe1 C4 C5 -81.6(2) . . . . ?
C3 Fe1 C4 C5 -119.6(3) . . . . ?
C5 Fe1 C4 C3 119.6(3) . . . . ?
C6 Fe1 C4 C3 -69.5(3) . . . . ?
C6 Fe1 C4 C5 170.9(2) . . . . ?
C7 Fe1 C4 C3 -109.5(2) . . . . ?
C7 Fe1 C4 C5 130.9(2) . . . . ?
C8 Fe1 C4 C3 -152.7(2) . . . . ?
C8 Fe1 C4 C5 87.8(2) . . . . ?
C9 Fe1 C4 C3 173.1(3) . . . . ?
C9 Fe1 C4 C5 53.6(4) . . . . ?
C10 Fe1 C4 C3 -38.8(7) . . . . ?
C10 Fe1 C4 C5 -158.4(6) . . . . ?
C1 Fe1 C5 C4 119.4(3) . . . . ?
C2 Fe1 C5 C1 -37.98(18) . . . . ?
C2 Fe1 C5 C4 81.4(2) . . . . ?
C3 Fe1 C5 C1 -82.0(2) . . . . ?
C3 Fe1 C5 C4 37.4(2) . . . . ?
C4 Fe1 C5 C1 -119.4(3) . . . . ?
C6 Fe1 C5 C1 -155.2(7) . . . . ?
C6 Fe1 C5 C4 -35.8(8) . . . . ?
C7 Fe1 C5 C1 170.9(2) . . . . ?
C7 Fe1 C5 C4 -69.7(3) . . . . ?
C8 Fe1 C5 C1 130.2(2) . . . . ?
C8 Fe1 C5 C4 -110.4(2) . . . . ?
C9 Fe1 C5 C1 87.1(2) . . . . ?
C9 Fe1 C5 C4 -153.5(2) . . . . ?
C10 Fe1 C5 C1 51.0(4) . . . . ?
C10 Fe1 C5 C4 170.4(3) . . . . ?
C1 Fe1 C6 C7 171.8(3) . . . . ?
C1 Fe1 C6 C10 52.5(4) . . . . ?
C2 Fe1 C6 C7 -153.5(2) . . . . ?
C2 Fe1 C6 C10 87.2(2) . . . . ?
C3 Fe1 C6 C7 -110.4(2) . . . . ?
C3 Fe1 C6 C10 130.3(2) . . . . ?
C4 Fe1 C6 C7 -70.7(3) . . . . ?
C4 Fe1 C6 C10 170.0(2) . . . . ?
C5 Fe1 C6 C7 -41.2(8) . . . . ?
C5 Fe1 C6 C10 -160.5(6) . . . . ?
C7 Fe1 C6 C10 -119.3(3) . . . . ?
C8 Fe1 C6 C7 37.8(2) . . . . ?
C8 Fe1 C6 C10 -81.5(2) . . . . ?
C9 Fe1 C6 C7 81.3(3) . . . . ?
C9 Fe1 C6 C10 -37.9(2) . . . . ?
C10 Fe1 C6 C7 119.3(3) . . . . ?
C1 Fe1 C7 C6 -158.2(7) . . . . ?
C1 Fe1 C7 C8 -39.0(9) . . . . ?
C2 Fe1 C7 C6 51.2(4) . . . . ?
C2 Fe1 C7 C8 170.5(3) . . . . ?
C3 Fe1 C7 C6 86.2(3) . . . . ?
C3 Fe1 C7 C8 -154.6(2) . . . . ?
C4 Fe1 C7 C6 129.3(2) . . . . ?
C4 Fe1 C7 C8 -111.5(3) . . . . ?
C5 Fe1 C7 C6 169.5(2) . . . . ?
C5 Fe1 C7 C8 -71.2(3) . . . . ?
C6 Fe1 C7 C8 119.3(4) . . . . ?
C8 Fe1 C7 C6 -119.3(4) . . . . ?
C9 Fe1 C7 C6 -81.7(3) . . . . ?
C9 Fe1 C7 C8 37.6(2) . . . . ?
C10 Fe1 C7 C6 -37.7(2) . . . . ?
C10 Fe1 C7 C8 81.5(3) . . . . ?
C1 Fe1 C8 C7 170.8(2) . . . . ?
C1 Fe1 C8 C9 -70.1(3) . . . . ?
C2 Fe1 C8 C7 -154.7(7) . . . . ?
C2 Fe1 C8 C9 -35.6(9) . . . . ?
C3 Fe1 C8 C7 49.8(4) . . . . ?
C3 Fe1 C8 C9 168.8(3) . . . . ?
C4 Fe1 C8 C7 86.1(3) . . . . ?
C4 Fe1 C8 C9 -154.8(2) . . . . ?
C5 Fe1 C8 C7 129.9(2) . . . . ?
C5 Fe1 C8 C9 -111.0(2) . . . . ?
C6 Fe1 C8 C7 -37.4(2) . . . . ?
C6 Fe1 C8 C9 81.6(3) . . . . ?
C7 Fe1 C8 C9 119.1(3) . . . . ?
C9 Fe1 C8 C7 -119.1(3) . . . . ?
C10 Fe1 C8 C7 -81.3(3) . . . . ?
C10 Fe1 C8 C9 37.7(2) . . . . ?
C1 Fe1 C9 C8 130.7(2) . . . . ?
C1 Fe1 C9 C10 -110.0(2) . . . . ?
C2 Fe1 C9 C8 171.4(2) . . . . ?
C2 Fe1 C9 C10 -69.3(3) . . . . ?
C3 Fe1 C9 C8 -151.8(6) . . . . ?
C3 Fe1 C9 C10 -32.5(8) . . . . ?
C4 Fe1 C9 C8 50.4(4) . . . . ?
C4 Fe1 C9 C10 169.7(3) . . . . ?
C5 Fe1 C9 C8 87.0(3) . . . . ?
C5 Fe1 C9 C10 -153.7(2) . . . . ?
C6 Fe1 C9 C8 -81.4(3) . . . . ?
C6 Fe1 C9 C10 37.9(2) . . . . ?
C7 Fe1 C9 C8 -37.9(2) . . . . ?
C7 Fe1 C9 C10 81.4(2) . . . . ?
C8 Fe1 C9 C10 119.3(3) . . . . ?
C10 Fe1 C9 C8 -119.3(3) . . . . ?
C1 Fe1 C10 C6 -153.3(2) . . . . ?
C1 Fe1 C10 C9 87.8(2) . . . . ?
C2 Fe1 C10 C6 -110.0(2) . . . . ?
C2 Fe1 C10 C9 131.1(2) . . . . ?
C3 Fe1 C10 C6 -69.3(3) . . . . ?
C3 Fe1 C10 C9 171.8(2) . . . . ?
C4 Fe1 C10 C6 -37.7(7) . . . . ?
C4 Fe1 C10 C9 -156.6(6) . . . . ?
C5 Fe1 C10 C6 171.8(3) . . . . ?
C5 Fe1 C10 C9 52.9(4) . . . . ?
C6 Fe1 C10 C9 -118.9(3) . . . . ?
C7 Fe1 C10 C6 37.5(2) . . . . ?
C7 Fe1 C10 C9 -81.4(2) . . . . ?
C8 Fe1 C10 C6 81.4(2) . . . . ?
C8 Fe1 C10 C9 -37.4(2) . . . . ?
C9 Fe1 C10 C6 118.9(3) . . . . ?
N4 P1 N1 P2 -42.9(3) . . . . ?
N5 P1 N1 P2 -172.8(2) . . . . ?
N6 P1 N1 P2 85.0(2) . . . . ?
N1 P1 N4 P4 -50.8(3) . . . . ?
N5 P1 N4 P4 75.8(3) . . . . ?
N6 P1 N4 P4 179.5(2) . . . . ?
N1 P1 N5 C11 43.9(3) . . . . ?
N1 P1 N5 C12 -86.2(2) . . . . ?
N4 P1 N5 C11 -88.5(3) . . . . ?
N4 P1 N5 C12 141.4(2) . . . . ?
N6 P1 N5 C11 158.8(2) . . . . ?
N6 P1 N5 C12 28.7(2) . . . . ?
N1 P1 N6 C13 104.4(3) . . . . ?
N1 P1 N6 C14 -112.5(3) . . . . ?
N4 P1 N6 C13 -122.9(2) . . . . ?
N4 P1 N6 C14 20.3(3) . . . . ?
N5 P1 N6 C13 -5.9(3) . . . . ?
N5 P1 N6 C14 137.3(3) . . . . ?
N2 P2 N1 P1 68.5(3) . . . . ?
N7 P2 N1 P1 -166.1(2) . . . . ?
N8 P2 N1 P1 -53.7(3) . . . . ?
N1 P2 N2 P3 19.7(4) . . . . ?
N7 P2 N2 P3 -100.8(3) . . . . ?
N8 P2 N2 P3 147.8(3) . . . . ?
N1 P2 N7 C15 175.0(4) . . . . ?
N1 P2 N7 C18 -3.0(4) . . . . ?
N2 P2 N7 C15 -54.7(4) . . . . ?
N2 P2 N7 C18 127.2(4) . . . . ?
N8 P2 N7 C15 55.2(4) . . . . ?
N8 P2 N7 C18 -122.8(4) . . . . ?
N1 P2 N8 C19 -55.1(4) . . . . ?
N1 P2 N8 C22 118.3(4) . . . . ?
N2 P2 N8 C19 173.4(3) . . . . ?
N2 P2 N8 C22 -13.2(4) . . . . ?
N7 P2 N8 C19 56.1(4) . . . . ?
N7 P2 N8 C22 -130.5(4) . . . . ?
N3 P3 N2 P2 -49.6(4) . . . . ?
N9 P3 N2 P2 -176.2(3) . . . . ?
N10 P3 N2 P2 72.9(3) . . . . ?
N2 P3 N3 P4 -19.8(5) . . . . ?
N9 P3 N3 P4 102.3(4) . . . . ?
N10 P3 N3 P4 -147.5(4) . . . . ?
N2 P3 N9 C23 13.7(5) . . . . ?
N2 P3 N9 C26 177.9(4) . . . . ?
N3 P3 N9 C23 -117.1(5) . . . . ?
N3 P3 N9 C26 47.1(4) . . . . ?
N10 P3 N9 C23 132.6(5) . . . . ?
N10 P3 N9 C26 -63.2(4) . . . . ?
N2 P3 N10 C27 54.8(3) . . . . ?
N2 P3 N10 C30 -79.9(3) . . . . ?
N3 P3 N10 C27 -174.0(3) . . . . ?
N3 P3 N10 C30 51.3(3) . . . . ?
N9 P3 N10 C27 -56.7(3) . . . . ?
N9 P3 N10 C30 168.7(3) . . . . ?
N4 P4 N3 P3 35.0(5) . . . . ?
N11 P4 N3 P3 -88.5(4) . . . . ?
N12 P4 N3 P3 159.3(4) . . . . ?
N3 P4 N4 P1 43.6(3) . . . . ?
N11 P4 N4 P1 171.8(2) . . . . ?
N12 P4 N4 P1 -77.4(3) . . . . ?
N3 P4 N11 C31 84.7(4) . . . . ?
N3 P4 N11 C34 -53.9(4) . . . . ?
N4 P4 N11 C31 -48.8(4) . . . . ?
N4 P4 N11 C34 172.7(4) . . . . ?
N12 P4 N11 C31 -164.0(4) . . . . ?
N12 P4 N11 C34 57.5(4) . . . . ?
N3 P4 N12 C35 20.4(4) . . . . ?
N3 P4 N12 C38 -177.2(3) . . . . ?
N4 P4 N12 C35 152.0(4) . . . . ?
N4 P4 N12 C38 -45.6(3) . . . . ?
N11 P4 N12 C35 -98.2(4) . . . . ?
N11 P4 N12 C38 64.2(3) . . . . ?
P1 N5 C11 C1 172.4(2) . . . . ?
C12 N5 C11 C1 -61.6(4) . . . . ?
P1 N5 C12 C13 -42.0(3) . . . . ?
C11 N5 C12 C13 -172.7(3) . . . . ?
P1 N6 C13 C12 -17.7(3) . . . . ?
C14 N6 C13 C12 -163.2(3) . . . . ?
P2 N7 C15 C16 166.6(4) . . . . ?
C18 N7 C15 C16 -15.1(6) . . . . ?
P2 N7 C18 C17 173.8(4) . . . . ?
C15 N7 C18 C17 -4.3(5) . . . . ?
P2 N8 C19 C20 -176.3(4) . . . . ?
C22 N8 C19 C20 9.5(6) . . . . ?
P2 N8 C22 C21 178.3(5) . . . . ?
C19 N8 C22 C21 -7.7(7) . . . . ?
P3 N9 C23 C24 147.8(6) . . . . ?
C26 N9 C23 C24 -17.9(7) . . . . ?
P3 N9 C26 C25 -174.3(4) . . . . ?
C23 N9 C26 C25 -7.8(6) . . . . ?
P3 N10 C27 C28 -165.3(3) . . . . ?
C30 N10 C27 C28 -26.6(5) . . . . ?
P3 N10 C30 C29 146.1(4) . . . . ?
C27 N10 C30 C29 7.6(5) . . . . ?
P4 N11 C31 C32 -172.7(5) . . . . ?
C34 N11 C31 C32 -31.0(6) . . . . ?
P4 N11 C34 C33 160.8(5) . . . . ?
C31 N11 C34 C33 18.0(7) . . . . ?
P4 N12 C35 C36 178.5(6) . . . . ?
C38 N12 C35 C36 14.6(7) . . . . ?
P4 N12 C38 C37 -164.4(3) . . . . ?
C35 N12 C38 C37 0.0(5) . . . . ?
Fe1 C2 C1 C5 -59.1(2) . . . . ?
Fe1 C2 C1 C11 120.3(3) . . . . ?
C3 C2 C1 Fe1 58.9(2) . . . . ?
C3 C2 C1 C5 -0.2(4) . . . . ?
C3 C2 C1 C11 179.1(3) . . . . ?
Fe1 C2 C3 C4 59.3(2) . . . . ?
C1 C2 C3 Fe1 -59.2(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
Fe1 C4 C3 C2 -59.4(2) . . . . ?
C5 C4 C3 Fe1 59.4(2) . . . . ?
C5 C4 C3 C2 0.0(4) . . . . ?
Fe1 C5 C1 C2 59.2(2) . . . . ?
Fe1 C5 C1 C11 -120.2(3) . . . . ?
C4 C5 C1 Fe1 -59.0(2) . . . . ?
C4 C5 C1 C2 0.2(4) . . . . ?
C4 C5 C1 C11 -179.1(3) . . . . ?
Fe1 C5 C4 C3 -59.5(2) . . . . ?
C1 C5 C4 Fe1 59.4(2) . . . . ?
C1 C5 C4 C3 -0.1(4) . . . . ?
Fe1 C6 C10 C9 59.7(2) . . . . ?
C7 C6 C10 Fe1 -59.9(3) . . . . ?
C7 C6 C10 C9 -0.2(4) . . . . ?
Fe1 C7 C6 C10 59.6(2) . . . . ?
C8 C7 C6 Fe1 -59.3(3) . . . . ?
C8 C7 C6 C10 0.2(4) . . . . ?
Fe1 C8 C7 C6 59.2(3) . . . . ?
C9 C8 C7 Fe1 -59.4(3) . . . . ?
C9 C8 C7 C6 -0.2(4) . . . . ?
Fe1 C8 C9 C10 -59.3(2) . . . . ?
C7 C8 C9 Fe1 59.4(3) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
Fe1 C9 C10 C6 -59.6(2) . . . . ?
C8 C9 C10 Fe1 59.6(3) . . . . ?
C8 C9 C10 C6 0.1(4) . . . . ?
N5 C11 C1 Fe1 -173.0(2) . . . . ?
N5 C11 C1 C2 97.9(4) . . . . ?
N5 C11 C1 C5 -82.9(4) . . . . ?
N5 C12 C13 N6 37.3(3) . . . . ?
N7 C15 C16 C17 28.2(6) . . . . ?
C18 C17 C16 C15 -31.3(6) . . . . ?
N7 C18 C17 C16 21.6(5) . . . . ?
N8 C19 C20 C21 -7.5(8) . . . . ?
C22 C21 C20 C19 3.1(11) . . . . ?
N8 C22 C21 C20 2.7(10) . . . . ?
C25 C24 C23 N9 40.3(9) . . . . ?
C26 C25 C24 C23 -44.9(9) . . . . ?
N9 C26 C25 C24 36.0(9) . . . . ?
N10 C27 C28 C29 34.8(6) . . . . ?
C30 C29 C28 C27 -30.8(7) . . . . ?
N10 C30 C29 C28 14.9(6) . . . . ?
N11 C31 C32 C33 33.4(8) . . . . ?
C34 C33 C32 C31 -23.6(10) . . . . ?
C32 C33 C34 N11 4.1(9) . . . . ?
N12 C35 C36 C37 -23.6(9) . . . . ?
C38 C37 C36 C35 23.7(8) . . . . ?
N12 C38 C37 C36 -13.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.796
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.104
