# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_pkb-9
_database_code_depnum_ccdc_archive 'CCDC 1424233'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H42 Fe N6 O4, C14 H32 N'
_chemical_formula_sum            'C84 H74 Fe N7 O4'
_chemical_formula_weight         1301.35

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2'
_symmetry_space_group_name_hall  'I 2y'

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

_cell_length_a                   13.412(3)
_cell_length_b                   10.469(2)
_cell_length_c                   29.031(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.999(19)
_cell_angle_gamma                90.00
_cell_volume                     4001.4(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3747
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1370
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  .882
_exptl_absorpt_correction_T_max  .920
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15230
_diffrn_reflns_av_R_equivalents  0.1262
_diffrn_reflns_av_sigmaI/netI    0.3516
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7037
_reflns_number_gt                3747
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1285P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(11)
_refine_ls_number_reflns         7037
_refine_ls_number_parameters     431
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2560
_refine_ls_R_factor_gt           0.1191
_refine_ls_wR_factor_ref         0.3413
_refine_ls_wR_factor_gt          0.2699
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_restrained_S_all      0.871
_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 1.0000 0.3943 0.5000 0.054 Uani 1 2 d S . .
N3 N 0.9015 0.5275 0.5075 0.045 Uani 1 1 d . . .
C22 C 0.8374 0.5941 0.4738 0.057 Uani 1 1 d . . .
N2 N 1.1012 0.2596 0.5114 0.060 Uani 1 1 d . . .
C33 C 0.7191 0.7352 0.3968 0.058 Uani 1 1 d . . .
O1 O 1.1836 0.1246 0.5752 0.105 Uani 1 1 d . . .
C8 C 1.1447 0.1955 0.4781 0.046 Uani 1 1 d . . .
C1 C 0.9750 0.4809 0.5867 0.069 Uani 1 1 d . . .
O2 O 0.8533 0.6545 0.5688 0.095 Uani 1 1 d . . .
C11 C 1.2006 0.0503 0.4026 0.067 Uani 1 1 d . . .
C20 C 1.2190 0.1906 0.4074 0.076 Uani 1 1 d . . .
C6 C 1.1267 0.2221 0.5571 0.090 Uani 1 1 d . . .
C9 C 1.1279 0.0519 0.4732 0.073 Uani 1 1 d . . .
H9 H 1.0964 0.0093 0.4946 0.088 Uiso 1 1 calc R . .
C23 C 0.7740 0.5363 0.4396 0.055 Uani 1 1 d . . .
H23 H 0.7684 0.4479 0.4410 0.066 Uiso 1 1 calc R . .
C10 C 1.1599 -0.0191 0.4362 0.080 Uani 1 1 d . . .
H10 H 1.1538 -0.1075 0.4345 0.097 Uiso 1 1 calc R . .
C21 C 1.1882 0.2582 0.4486 0.053 Uani 1 1 d . . .
H21 H 1.2004 0.3453 0.4529 0.063 Uiso 1 1 calc R . .
C7 C 0.9034 0.5671 0.5519 0.064 Uani 1 1 d . . .
C34 C 0.7883 0.8057 0.4319 0.071 Uani 1 1 d . . .
H34 H 0.7942 0.8940 0.4302 0.085 Uiso 1 1 calc R . .
C32 C 0.6597 0.7993 0.3624 0.077 Uani 1 1 d . . .
H32 H 0.6608 0.8880 0.3613 0.092 Uiso 1 1 calc R . .
C35 C 0.8441 0.7383 0.4671 0.069 Uani 1 1 d . . .
H35 H 0.8905 0.7832 0.4892 0.082 Uiso 1 1 calc R . .
C24 C 0.7129 0.6019 0.4004 0.063 Uani 1 1 d . . .
C13 C 1.2739 0.0592 0.3341 0.078 Uani 1 1 d . . .
C26 C 0.5863 0.5954 0.3286 0.072 Uani 1 1 d . . .
C5 C 1.0773 0.3054 0.5892 0.069 Uani 1 1 d . . .
C12A C 1.2293 -0.0099 0.3649 0.080 Uani 1 1 d . . .
H12A H 1.2185 -0.0971 0.3603 0.096 Uiso 1 1 calc R . .
C19B C 1.2613 0.2584 0.3744 0.072 Uani 1 1 d . . .
H19B H 1.2729 0.3458 0.3774 0.087 Uiso 1 1 calc R . .
C27C C 0.5274 0.5298 0.2913 0.093 Uani 1 1 d . . .
H27C H 0.5329 0.4413 0.2915 0.111 Uiso 1 1 calc R . .
C17 C 1.3306 0.2579 0.3017 0.097 Uani 1 1 d . . .
H17 H 1.3412 0.3455 0.3047 0.116 Uiso 1 1 calc R . .
C2 C 0.9919 0.4876 0.6380 0.093 Uani 1 1 d . . .
H2 H 0.9644 0.5503 0.6545 0.112 Uiso 1 1 calc R . .
C30 C 0.5229 0.8004 0.2846 0.111 Uani 1 1 d . . .
H30 H 0.5272 0.8880 0.2801 0.133 Uiso 1 1 calc R . .
N4 N 0.5000 0.8428 0.5000 0.082 Uani 1 2 d S . .
C18 C 1.2859 0.1886 0.3359 0.086 Uani 1 1 d . . .
C14 C 1.3006 -0.0046 0.2880 0.109 Uani 1 1 d . . .
H14 H 1.2878 -0.0912 0.2827 0.131 Uiso 1 1 calc R . .
C28 C 0.4648 0.5809 0.2558 0.120 Uani 1 1 d . . .
H28 H 0.4278 0.5306 0.2322 0.143 Uiso 1 1 calc R . .
C25 C 0.6451 0.5336 0.3665 0.094 Uani 1 1 d . . .
H25 H 0.6395 0.4456 0.3696 0.113 Uiso 1 1 calc R . .
C16 C 1.3575 0.1911 0.2643 0.112 Uani 1 1 d . . .
H16 H 1.3886 0.2379 0.2438 0.134 Uiso 1 1 calc R . .
C40 C 0.5654 0.9267 0.4722 0.108 Uani 1 1 d . . .
H40A H 0.6113 0.8716 0.4593 0.129 Uiso 1 1 calc R . .
H40B H 0.6063 0.9854 0.4938 0.129 Uiso 1 1 calc R . .
C3 C 1.0598 0.3794 0.6612 0.101 Uani 1 1 d . . .
H3 H 1.0674 0.3724 0.6937 0.121 Uiso 1 1 calc R . .
C36 C 0.4242 0.7664 0.4677 0.091 Uani 1 1 d . . .
H36A H 0.3828 0.8238 0.4458 0.109 Uiso 1 1 calc R . .
H36B H 0.3797 0.7248 0.4859 0.109 Uiso 1 1 calc R . .
C15 C 1.3430 0.0658 0.2550 0.108 Uani 1 1 d . . .
H15 H 1.3598 0.0280 0.2285 0.129 Uiso 1 1 calc R . .
C37 C 0.4685 0.6657 0.4403 0.128 Uani 1 1 d . . .
H37A H 0.5149 0.6145 0.4626 0.154 Uiso 1 1 calc R . .
H37B H 0.5087 0.7093 0.4207 0.154 Uiso 1 1 calc R . .
C38 C 0.3944 0.5711 0.4078 0.125 Uani 1 1 d . . .
H38A H 0.4334 0.5067 0.3950 0.150 Uiso 1 1 calc R . .
H38B H 0.3507 0.5283 0.4260 0.150 Uiso 1 1 calc R . .
C31 C 0.5951 0.7278 0.3278 0.079 Uani 1 1 d . . .
C4 C 1.1086 0.2950 0.6403 0.108 Uani 1 1 d . . .
H4 H 1.1562 0.2371 0.6557 0.129 Uiso 1 1 calc R . .
C39 C 0.3317 0.6451 0.3691 0.155 Uani 1 1 d . . .
H39A H 0.2656 0.6597 0.3762 0.232 Uiso 1 1 calc R . .
H39B H 0.3253 0.5978 0.3403 0.232 Uiso 1 1 calc R . .
H39C H 0.3639 0.7256 0.3658 0.232 Uiso 1 1 calc R . .
C41 C 0.4946 1.0114 0.4281 0.129 Uani 1 1 d . . .
H41A H 0.4670 0.9535 0.4027 0.155 Uiso 1 1 calc R . .
H41B H 0.4380 1.0499 0.4393 0.155 Uiso 1 1 calc R . .
N1 N 1.0196 0.3950 0.5652 0.056 Uani 1 1 d . . .
C29D C 0.4550 0.7256 0.2549 0.139 Uani 1 1 d . . .
H29D H 0.4024 0.7640 0.2340 0.167 Uiso 1 1 calc R . .
C42E C 0.5549 1.1167 0.4089 0.296 Uani 1 1 d . . .
H42A H 0.5616 1.1891 0.4295 0.443 Uiso 1 1 calc R . .
H42B H 0.5198 1.1417 0.3783 0.443 Uiso 1 1 calc R . .
H42C H 0.6211 1.0851 0.4069 0.443 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 N1 1.8618 2_756 ?
Fe1 N1 1.8618 . ?
Fe1 N2 1.9415 2_756 ?
Fe1 N2 1.9415 . ?
Fe1 N3 1.9617 2_756 ?
Fe1 N3 1.9617 . ?
N3 C7 1.3489 . ?
N3 C22 1.3655 . ?
C22 C23 1.3226 . ?
C22 C35 1.5275 . ?
N2 C6 1.3634 . ?
N2 C8 1.3944 . ?
C33 C32 1.3335 . ?
C33 C24 1.4035 . ?
C33 C34 1.4435 . ?
O1 C6 1.3211 . ?
C8 C21 1.3011 . ?
C8 C9 1.5221 . ?
C1 N1 1.3022 . ?
C1 C2 1.4661 . ?
C1 C7 1.5443 . ?
O2 C7 1.2857 . ?
C11 C12A 1.3813 . ?
C11 C10 1.4076 . ?
C11 C20 1.4915 . ?
C20 C19B 1.3984 . ?
C20 C21 1.5128 . ?
C6 C5 1.5168 . ?
C9 C10 1.4363 . ?
C9 H9 0.9300 . ?
C23 C24 1.4442 . ?
C23 H23 0.9300 . ?
C10 H10 0.9300 . ?
C21 H21 0.9300 . ?
C34 C35 1.3457 . ?
C34 H34 0.9300 . ?
C32 C31 1.4096 . ?
C32 H32 0.9300 . ?
C35 H35 0.9300 . ?
C24 C25 1.4002 . ?
C13 C18 1.3637 . ?
C13 C12A 1.3716 . ?
C13 C14 1.5965 . ?
C26 C25 1.3879 . ?
C26 C31 1.3914 . ?
C26 C27C 1.3929 . ?
C5 N1 1.3253 . ?
C5 C4 1.4681 . ?
C12A H12A 0.9300 . ?
C19B C18 1.4250 . ?
C19B H19B 0.9300 . ?
C27C C28 1.3112 . ?
C27C H27C 0.9300 . ?
C17 C16 1.3963 . ?
C17 C18 1.4482 . ?
C17 H17 0.9300 . ?
C2 C3 1.5274 . ?
C2 H2 0.9300 . ?
C30 C29D 1.3721 . ?
C30 C31 1.6211 . ?
C30 H30 0.9300 . ?
N4 C36 1.4794 2_656 ?
N4 C36 1.4794 . ?
N4 C40 1.5692 . ?
N4 C40 1.5692 2_656 ?
C14 C15 1.4119 . ?
C14 H14 0.9300 . ?
C28 C29D 1.5203 . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C16 C15 1.3466 . ?
C16 H16 0.9300 . ?
C40 C41 1.6922 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C3 C4 1.3157 . ?
C3 H3 0.9300 . ?
C36 C37 1.5096 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C15 H15 0.9300 . ?
C37 C38 1.5813 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.4864 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C4 H4 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 C42E 1.5332 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C29D H29D 0.9300 . ?
C42E H42A 0.9600 . ?
C42E H42B 0.9600 . ?
C42E H42C 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
N1 Fe1 N1 179.6 2_756 . ?
N1 Fe1 N2 82.6 2_756 2_756 ?
N1 Fe1 N2 97.7 . 2_756 ?
N1 Fe1 N2 97.7 2_756 . ?
N1 Fe1 N2 82.6 . . ?
N2 Fe1 N2 86.8 2_756 . ?
N1 Fe1 N3 81.4 2_756 2_756 ?
N1 Fe1 N3 98.3 . 2_756 ?
N2 Fe1 N3 164.0 2_756 2_756 ?
N2 Fe1 N3 94.1 . 2_756 ?
N1 Fe1 N3 98.3 2_756 . ?
N1 Fe1 N3 81.4 . . ?
N2 Fe1 N3 94.1 2_756 . ?
N2 Fe1 N3 164.0 . . ?
N3 Fe1 N3 89.4 2_756 . ?
C7 N3 C22 115.0 . . ?
C7 N3 Fe1 115.8 . . ?
C22 N3 Fe1 128.9 . . ?
C23 C22 N3 122.1 . . ?
C23 C22 C35 113.7 . . ?
N3 C22 C35 123.4 . . ?
C6 N2 C8 118.5 . . ?
C6 N2 Fe1 114.4 . . ?
C8 N2 Fe1 127.1 . . ?
C32 C33 C24 121.3 . . ?
C32 C33 C34 118.9 . . ?
C24 C33 C34 119.7 . . ?
C21 C8 N2 120.8 . . ?
C21 C8 C9 121.0 . . ?
N2 C8 C9 117.8 . . ?
N1 C1 C2 121.5 . . ?
N1 C1 C7 112.1 . . ?
C2 C1 C7 126.3 . . ?
C12A C11 C10 121.3 . . ?
C12A C11 C20 117.2 . . ?
C10 C11 C20 121.4 . . ?
C19B C20 C11 121.1 . . ?
C19B C20 C21 120.8 . . ?
C11 C20 C21 118.0 . . ?
O1 C6 N2 128.9 . . ?
O1 C6 C5 119.2 . . ?
N2 C6 C5 111.9 . . ?
C10 C9 C8 121.3 . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C22 C23 C24 124.1 . . ?
C22 C23 H23 117.9 . . ?
C24 C23 H23 117.9 . . ?
C11 C10 C9 117.5 . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C8 C21 C20 120.4 . . ?
C8 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
O2 C7 N3 131.8 . . ?
O2 C7 C1 118.1 . . ?
N3 C7 C1 109.9 . . ?
C35 C34 C33 117.2 . . ?
C35 C34 H34 121.4 . . ?
C33 C34 H34 121.4 . . ?
C33 C32 C31 117.7 . . ?
C33 C32 H32 121.2 . . ?
C31 C32 H32 121.2 . . ?
C34 C35 C22 125.2 . . ?
C34 C35 H35 117.4 . . ?
C22 C35 H35 117.4 . . ?
C25 C24 C33 119.7 . . ?
C25 C24 C23 120.3 . . ?
C33 C24 C23 119.9 . . ?
C18 C13 C12A 124.1 . . ?
C18 C13 C14 113.9 . . ?
C12A C13 C14 121.4 . . ?
C25 C26 C31 116.1 . . ?
C25 C26 C27C 122.7 . . ?
C31 C26 C27C 121.1 . . ?
N1 C5 C4 127.5 . . ?
N1 C5 C6 111.4 . . ?
C4 C5 C6 120.2 . . ?
C13 C12A C11 119.9 . . ?
C13 C12A H12A 120.0 . . ?
C11 C12A H12A 120.0 . . ?
C20 C19B C18 117.6 . . ?
C20 C19B H19B 121.2 . . ?
C18 C19B H19B 121.2 . . ?
C28 C27C C26 126.3 . . ?
C28 C27C H27C 116.8 . . ?
C26 C27C H27C 116.8 . . ?
C16 C17 C18 119.0 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C1 C2 C3 112.2 . . ?
C1 C2 H2 123.9 . . ?
C3 C2 H2 123.9 . . ?
C29D C30 C31 116.4 . . ?
C29D C30 H30 121.8 . . ?
C31 C30 H30 121.8 . . ?
C36 N4 C36 114.5 2_656 . ?
C36 N4 C40 104.1 2_656 . ?
C36 N4 C40 111.2 . . ?
C36 N4 C40 111.2 2_656 2_656 ?
C36 N4 C40 104.1 . 2_656 ?
C40 N4 C40 111.9 . 2_656 ?
C13 C18 C19B 119.8 . . ?
C13 C18 C17 122.2 . . ?
C19B C18 C17 117.9 . . ?
C15 C14 C13 122.3 . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C27C C28 C29D 117.4 . . ?
C27C C28 H28 121.3 . . ?
C29D C28 H28 121.3 . . ?
C26 C25 C24 120.9 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C15 C16 C17 126.6 . . ?
C15 C16 H16 116.7 . . ?
C17 C16 H16 116.7 . . ?
N4 C40 C41 113.3 . . ?
N4 C40 H40A 108.9 . . ?
C41 C40 H40A 108.9 . . ?
N4 C40 H40B 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C4 C3 C2 127.0 . . ?
C4 C3 H3 116.5 . . ?
C2 C3 H3 116.5 . . ?
N4 C36 C37 114.8 . . ?
N4 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
N4 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C16 C15 C14 115.7 . . ?
C16 C15 H15 122.2 . . ?
C14 C15 H15 122.2 . . ?
C36 C37 C38 119.1 . . ?
C36 C37 H37A 107.6 . . ?
C38 C37 H37A 107.6 . . ?
C36 C37 H37B 107.6 . . ?
C38 C37 H37B 107.6 . . ?
H37A C37 H37B 107.0 . . ?
C39 C38 C37 108.9 . . ?
C39 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C26 C31 C32 124.1 . . ?
C26 C31 C30 116.0 . . ?
C32 C31 C30 119.8 . . ?
C3 C4 C5 110.2 . . ?
C3 C4 H4 124.9 . . ?
C5 C4 H4 124.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42E C41 C40 113.1 . . ?
C42E C41 H41A 109.0 . . ?
C40 C41 H41A 109.0 . . ?
C42E C41 H41B 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C1 N1 C5 121.0 . . ?
C1 N1 Fe1 120.0 . . ?
C5 N1 Fe1 119.0 . . ?
C30 C29D C28 120.8 . . ?
C30 C29D H29D 119.6 . . ?
C28 C29D H29D 119.6 . . ?
C41 C42E H42A 109.5 . . ?
C41 C42E H42B 109.5 . . ?
H42A C42E H42B 109.5 . . ?
C41 C42E H42C 109.5 . . ?
H42A C42E H42C 109.5 . . ?
H42B C42E H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Fe1 N3 C7 -171.4 2_756 . . . ?
N1 Fe1 N3 C7 8.3 . . . . ?
N2 Fe1 N3 C7 105.5 2_756 . . . ?
N2 Fe1 N3 C7 12.7 . . . . ?
N3 Fe1 N3 C7 -90.1 2_756 . . . ?
N1 Fe1 N3 C22 2.0 2_756 . . . ?
N1 Fe1 N3 C22 -178.3 . . . . ?
N2 Fe1 N3 C22 -81.0 2_756 . . . ?
N2 Fe1 N3 C22 -173.9 . . . . ?
N3 Fe1 N3 C22 83.3 2_756 . . . ?
C7 N3 C22 C23 -133.0 . . . . ?
Fe1 N3 C22 C23 53.5 . . . . ?
C7 N3 C22 C35 57.4 . . . . ?
Fe1 N3 C22 C35 -116.1 . . . . ?
N1 Fe1 N2 C6 -173.2 2_756 . . . ?
N1 Fe1 N2 C6 7.1 . . . . ?
N2 Fe1 N2 C6 -91.1 2_756 . . . ?
N3 Fe1 N2 C6 104.9 2_756 . . . ?
N3 Fe1 N2 C6 2.8 . . . . ?
N1 Fe1 N2 C8 3.4 2_756 . . . ?
N1 Fe1 N2 C8 -176.3 . . . . ?
N2 Fe1 N2 C8 85.4 2_756 . . . ?
N3 Fe1 N2 C8 -78.5 2_756 . . . ?
N3 Fe1 N2 C8 179.3 . . . . ?
C6 N2 C8 C21 -129.5 . . . . ?
Fe1 N2 C8 C21 54.1 . . . . ?
C6 N2 C8 C9 58.1 . . . . ?
Fe1 N2 C8 C9 -118.3 . . . . ?
C12A C11 C20 C19B 1.5 . . . . ?
C10 C11 C20 C19B 178.8 . . . . ?
C12A C11 C20 C21 -179.9 . . . . ?
C10 C11 C20 C21 -2.6 . . . . ?
C8 N2 C6 O1 -5.3 . . . . ?
Fe1 N2 C6 O1 171.6 . . . . ?
C8 N2 C6 C5 177.1 . . . . ?
Fe1 N2 C6 C5 -6.0 . . . . ?
C21 C8 C9 C10 0.3 . . . . ?
N2 C8 C9 C10 172.7 . . . . ?
N3 C22 C23 C24 -172.9 . . . . ?
C35 C22 C23 C24 -2.4 . . . . ?
C12A C11 C10 C9 -177.3 . . . . ?
C20 C11 C10 C9 5.4 . . . . ?
C8 C9 C10 C11 -4.5 . . . . ?
N2 C8 C21 C20 -169.4 . . . . ?
C9 C8 C21 C20 2.7 . . . . ?
C19B C20 C21 C8 176.9 . . . . ?
C11 C20 C21 C8 -1.7 . . . . ?
C22 N3 C7 O2 2.4 . . . . ?
Fe1 N3 C7 O2 176.8 . . . . ?
C22 N3 C7 C1 177.6 . . . . ?
Fe1 N3 C7 C1 -8.0 . . . . ?
N1 C1 C7 O2 178.7 . . . . ?
C2 C1 C7 O2 0.5 . . . . ?
N1 C1 C7 N3 2.8 . . . . ?
C2 C1 C7 N3 -175.5 . . . . ?
C32 C33 C34 C35 177.4 . . . . ?
C24 C33 C34 C35 -0.3 . . . . ?
C24 C33 C32 C31 -4.2 . . . . ?
C34 C33 C32 C31 178.1 . . . . ?
C33 C34 C35 C22 -2.2 . . . . ?
C23 C22 C35 C34 3.6 . . . . ?
N3 C22 C35 C34 173.9 . . . . ?
C32 C33 C24 C25 1.8 . . . . ?
C34 C33 C24 C25 179.5 . . . . ?
C32 C33 C24 C23 -176.3 . . . . ?
C34 C33 C24 C23 1.4 . . . . ?
C22 C23 C24 C25 -177.9 . . . . ?
C22 C23 C24 C33 0.2 . . . . ?
O1 C6 C5 N1 -177.2 . . . . ?
N2 C6 C5 N1 0.6 . . . . ?
O1 C6 C5 C4 12.6 . . . . ?
N2 C6 C5 C4 -169.5 . . . . ?
C18 C13 C12A C11 -5.1 . . . . ?
C14 C13 C12A C11 -175.4 . . . . ?
C10 C11 C12A C13 -176.5 . . . . ?
C20 C11 C12A C13 0.8 . . . . ?
C11 C20 C19B C18 0.2 . . . . ?
C21 C20 C19B C18 -178.4 . . . . ?
C25 C26 C27C C28 175.1 . . . . ?
C31 C26 C27C C28 -9.8 . . . . ?
N1 C1 C2 C3 -3.7 . . . . ?
C7 C1 C2 C3 174.4 . . . . ?
C12A C13 C18 C19B 6.9 . . . . ?
C14 C13 C18 C19B 177.8 . . . . ?
C12A C13 C18 C17 -178.0 . . . . ?
C14 C13 C18 C17 -7.1 . . . . ?
C20 C19B C18 C13 -4.2 . . . . ?
C20 C19B C18 C17 -179.5 . . . . ?
C16 C17 C18 C13 3.4 . . . . ?
C16 C17 C18 C19B 178.5 . . . . ?
C18 C13 C14 C15 6.4 . . . . ?
C12A C13 C14 C15 177.6 . . . . ?
C26 C27C C28 C29D 0.1 . . . . ?
C31 C26 C25 C24 -3.3 . . . . ?
C27C C26 C25 C24 172.0 . . . . ?
C33 C24 C25 C26 2.2 . . . . ?
C23 C24 C25 C26 -179.7 . . . . ?
C18 C17 C16 C15 2.6 . . . . ?
C36 N4 C40 C41 173.2 2_656 . . . ?
C36 N4 C40 C41 49.4 . . . . ?
C40 N4 C40 C41 -66.6 2_656 . . . ?
C1 C2 C3 C4 6.9 . . . . ?
C36 N4 C36 C37 -51.9 2_656 . . . ?
C40 N4 C36 C37 65.8 . . . . ?
C40 N4 C36 C37 -173.6 2_656 . . . ?
C17 C16 C15 C14 -3.2 . . . . ?
C13 C14 C15 C16 -1.4 . . . . ?
N4 C36 C37 C38 175.1 . . . . ?
C36 C37 C38 C39 65.4 . . . . ?
C25 C26 C31 C32 0.8 . . . . ?
C27C C26 C31 C32 -174.6 . . . . ?
C25 C26 C31 C30 -177.6 . . . . ?
C27C C26 C31 C30 7.1 . . . . ?
C33 C32 C31 C26 3.0 . . . . ?
C33 C32 C31 C30 -178.7 . . . . ?
C29D C30 C31 C26 4.6 . . . . ?
C29D C30 C31 C32 -173.8 . . . . ?
C2 C3 C4 C5 -8.7 . . . . ?
N1 C5 C4 C3 8.7 . . . . ?
C6 C5 C4 C3 177.1 . . . . ?
N4 C40 C41 C42E 165.9 . . . . ?
C2 C1 N1 C5 4.1 . . . . ?
C7 C1 N1 C5 -174.3 . . . . ?
C2 C1 N1 Fe1 -177.5 . . . . ?
C7 C1 N1 Fe1 4.1 . . . . ?
C4 C5 N1 C1 -6.8 . . . . ?
C6 C5 N1 C1 -176.1 . . . . ?
C4 C5 N1 Fe1 174.7 . . . . ?
C6 C5 N1 Fe1 5.5 . . . . ?
N1 Fe1 N1 C1 37.3 2_756 . . . ?
N2 Fe1 N1 C1 -99.8 2_756 . . . ?
N2 Fe1 N1 C1 174.4 . . . . ?
N3 Fe1 N1 C1 81.3 2_756 . . . ?
N3 Fe1 N1 C1 -6.8 . . . . ?
N1 Fe1 N1 C5 -144.3 2_756 . . . ?
N2 Fe1 N1 C5 78.6 2_756 . . . ?
N2 Fe1 N1 C5 -7.1 . . . . ?
N3 Fe1 N1 C5 -100.2 2_756 . . . ?
N3 Fe1 N1 C5 171.7 . . . . ?
C31 C30 C29D C28 -14.1 . . . . ?
C27C C28 C29D C30 12.5 . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.087
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.750 0.011 0.250 352 30 ' '
2 0.250 -0.070 0.750 352 30 ' '
3 0.500 0.348 0.500 62 9 ' '
4 0.000 0.848 0.000 62 9 ' '
_platon_squeeze_details          
;
;
