# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_NN100
_database_code_depnum_ccdc_archive 'CCDC 1058274'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H17 N O3'
_chemical_formula_sum            'C17 H17 N O3'
_chemical_formula_weight         283.32
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_Int_Tables_number      114
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'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y, x, -z'
'y, -x, -z'

_cell_length_a                   19.8481(7)
_cell_length_b                   19.8481
_cell_length_c                   7.1359(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2811.17(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3818
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.17
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.984


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_number            11631
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             1825
_reflns_number_gt                1682
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0207P)²+5.8924P] 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_number_reflns         1825
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.059

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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
C17 C 0.2853(3) -0.2110(2) 0.6695(8) 0.0361(11) Uani 1 1 d . . .
H17A H 0.275 -0.1993 0.7999 0.054 Uiso 1 1 calc R . .
H17B H 0.2942 -0.2594 0.6602 0.054 Uiso 1 1 calc R . .
H17C H 0.2468 -0.1993 0.5897 0.054 Uiso 1 1 calc R . .
O3 O 0.34339(15) -0.17421(14) 0.6093(5) 0.0320(8) Uani 1 1 d . . .
C14 C 0.3416(2) -0.1056(2) 0.6294(6) 0.0227(9) Uani 1 1 d . . .
C13 C 0.2880(2) -0.0694(2) 0.7046(7) 0.0237(9) Uani 1 1 d . . .
H13 H 0.2486 -0.0922 0.7456 0.028 Uiso 1 1 calc R . .
C12 C 0.2926(2) 0.0002(2) 0.7196(7) 0.0250(9) Uani 1 1 d . . .
H12 H 0.2558 0.0248 0.7705 0.03 Uiso 1 1 calc R . .
C11 C 0.3501(2) 0.0348(2) 0.6614(6) 0.0225(9) Uani 1 1 d . . .
C16 C 0.4028(2) -0.0028(2) 0.5856(6) 0.0230(9) Uani 1 1 d . . .
H16 H 0.4427 0.0196 0.5473 0.028 Uiso 1 1 calc R . .
C15 C 0.3983(2) -0.0716(2) 0.5649(7) 0.0245(9) Uani 1 1 d . . .
H15 H 0.4339 -0.0958 0.5067 0.029 Uiso 1 1 calc R . .
C10 C 0.3537(2) 0.1097(2) 0.6802(7) 0.0274(10) Uani 1 1 d . . .
O2 O 0.29952(16) 0.14250(16) 0.6911(8) 0.0615(15) Uani 1 1 d . . .
C9 C 0.4176(2) 0.1408(2) 0.6871(6) 0.0232(9) Uani 1 1 d . . .
H9 H 0.4562 0.1126 0.6777 0.028 Uiso 1 1 calc R . .
C7 C 0.4280(2) 0.2092(2) 0.7067(7) 0.0246(9) Uani 1 1 d . A .
C8 C 0.4981(2) 0.2371(2) 0.7210(7) 0.0263(9) Uani 1 1 d . . .
H8A H 0.5077 0.265 0.6109 0.039 Uiso 1 1 calc R . .
H8B H 0.5305 0.1999 0.7269 0.039 Uiso 1 1 calc R . .
H8C H 0.5019 0.2646 0.8346 0.039 Uiso 1 1 calc R . .
N1 N 0.37633(19) 0.25244(19) 0.7140(9) 0.0467(15) Uani 1 1 d . . .
H1 H 0.336(3) 0.232(3) 0.666(8) 0.05 Uiso 1 1 d . . .
C2A C 0.3830(2) 0.3242(2) 0.7253(10) 0.0405(15) Uani 0.581(6) 1 d P A 1
C3A C 0.3840(2) 0.3620(3) 0.5561(9) 0.0371(13) Uani 0.581(6) 1 d P A 1
H3A H 0.3802 0.3404 0.4378 0.044 Uiso 0.581(6) 1 calc PR A 1
C4A C 0.3905(2) 0.4316(2) 0.5692(9) 0.0341(12) Uani 0.581(6) 1 d P A 1
H4A H 0.3919 0.458 0.4584 0.041 Uiso 0.581(6) 1 calc PR A 1
C5A C 0.3950(2) 0.4627(2) 0.7425(8) 0.0336(12) Uani 0.581(6) 1 d P A 1
H5A H 0.3989 0.5103 0.7488 0.04 Uiso 0.581(6) 1 calc PR A 1
C6A C 0.3940(3) 0.4257(3) 0.9058(9) 0.0404(13) Uani 0.581(6) 1 d P A 1
H6A H 0.3974 0.4476 1.0238 0.048 Uiso 0.581(6) 1 calc PR A 1
C1A C 0.3879(3) 0.3559(3) 0.8957(9) 0.0416(15) Uani 0.581(6) 1 d P A 1
O1A O 0.3800(3) 0.3263(3) 1.0866(9) 0.0293(10) Uani 0.581(6) 1 d P A 1
H1A H 0.376 0.2843 1.0779 0.044 Uiso 0.581(6) 1 calc PR A 1
C2B C 0.3830(2) 0.3242(2) 0.7253(10) 0.0405(15) Uani 0.419(6) 1 d P A 2
C3B C 0.3840(2) 0.3620(3) 0.5561(9) 0.0371(13) Uani 0.419(6) 1 d P A 2
C4B C 0.3905(2) 0.4316(2) 0.5692(9) 0.0341(12) Uani 0.419(6) 1 d P A 2
H4B H 0.3919 0.458 0.4584 0.041 Uiso 0.419(6) 1 calc PR A 2
C5B C 0.3950(2) 0.4627(2) 0.7425(8) 0.0336(12) Uani 0.419(6) 1 d P A 2
H5B H 0.3989 0.5103 0.7488 0.04 Uiso 0.419(6) 1 calc PR A 2
C6B C 0.3940(3) 0.4257(3) 0.9058(9) 0.0404(13) Uani 0.419(6) 1 d P A 2
H6B H 0.3974 0.4476 1.0238 0.048 Uiso 0.419(6) 1 calc PR A 2
C1B C 0.3879(3) 0.3559(3) 0.8957(9) 0.0416(15) Uani 0.419(6) 1 d P A 2
H1B H 0.3871 0.3301 1.0077 0.05 Uiso 0.419(6) 1 calc PR A 2
O1B O 0.3781(4) 0.3361(4) 0.3542(11) 0.0293(10) Uani 0.419(6) 1 d P A 2
H1B1 H 0.372 0.2942 0.3553 0.044 Uiso 0.419(6) 1 calc PR A 2





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C17 O3 1.431(5) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
O3 C14 1.371(5) . ?
C14 C13 1.390(6) . ?
C14 C15 1.391(6) . ?
C13 C12 1.389(6) . ?
C13 H13 0.95 . ?
C12 C11 1.395(6) . ?
C12 H12 0.95 . ?
C11 C16 1.394(6) . ?
C11 C10 1.495(5) . ?
C16 C15 1.376(6) . ?
C16 H16 0.95 . ?
C15 H15 0.95 . ?
C10 O2 1.259(5) . ?
C10 C9 1.411(6) . ?
C9 C7 1.380(6) . ?
C9 H9 0.95 . ?
C7 N1 1.339(6) . ?
C7 C8 1.501(6) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
N1 C2A 1.432(6) . ?
N1 H1 0.97(6) . ?
C2A C1A 1.373(9) . ?
C2A C3A 1.422(9) . ?
C3A C4A 1.391(7) . ?
C3A H3A 0.95 . ?
C4A C5A 1.385(8) . ?
C4A H4A 0.95 . ?
C5A C6A 1.377(8) . ?
C5A H5A 0.95 . ?
C6A C1A 1.392(7) . ?
C6A H6A 0.95 . ?
C1A O1A 1.492(8) . ?
O1A H1A 0.84 . ?
O1B H1B1 0.84 . ?


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
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 O3 C17 117.0(4) . . ?
O3 C14 C13 125.0(4) . . ?
O3 C14 C15 115.2(4) . . ?
C13 C14 C15 119.8(4) . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C16 C11 C12 117.8(4) . . ?
C16 C11 C10 122.1(4) . . ?
C12 C11 C10 120.2(4) . . ?
C15 C16 C11 121.6(4) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
O2 C10 C9 122.7(4) . . ?
O2 C10 C11 118.6(4) . . ?
C9 C10 C11 118.8(4) . . ?
C7 C9 C10 124.6(4) . . ?
C7 C9 H9 117.7 . . ?
C10 C9 H9 117.7 . . ?
N1 C7 C9 121.3(4) . . ?
N1 C7 C8 118.1(4) . . ?
C9 C7 C8 120.6(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 N1 C2A 124.7(4) . . ?
C7 N1 H1 111(3) . . ?
C2A N1 H1 121(3) . . ?
C1A C2A C3A 120.5(4) . . ?
C1A C2A N1 120.9(6) . . ?
C3A C2A N1 118.6(6) . . ?
C4A C3A C2A 118.0(6) . . ?
C4A C3A H3A 121 . . ?
C2A C3A H3A 121 . . ?
C5A C4A C3A 120.6(6) . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A H4A 119.7 . . ?
C6A C5A C4A 121.2(4) . . ?
C6A C5A H5A 119.4 . . ?
C4A C5A H5A 119.4 . . ?
C5A C6A C1A 119.2(6) . . ?
C5A C6A H6A 120.4 . . ?
C1A C6A H6A 120.4 . . ?
C2A C1A C6A 120.6(6) . . ?
C2A C1A O1A 128.3(5) . . ?
C6A C1A O1A 110.7(6) . . ?


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
C17 O3 C14 C13 0.5(7) . . . . ?
C17 O3 C14 C15 -178.5(4) . . . . ?
O3 C14 C13 C12 179.3(4) . . . . ?
C15 C14 C13 C12 -1.9(7) . . . . ?
C14 C13 C12 C11 -0.3(7) . . . . ?
C13 C12 C11 C16 0.7(7) . . . . ?
C13 C12 C11 C10 -179.6(4) . . . . ?
C12 C11 C16 C15 1.2(7) . . . . ?
C10 C11 C16 C15 -178.5(5) . . . . ?
C11 C16 C15 C14 -3.4(7) . . . . ?
O3 C14 C15 C16 -177.3(4) . . . . ?
C13 C14 C15 C16 3.7(7) . . . . ?
C16 C11 C10 O2 157.4(5) . . . . ?
C12 C11 C10 O2 -22.2(8) . . . . ?
C16 C11 C10 C9 -23.3(7) . . . . ?
C12 C11 C10 C9 157.1(4) . . . . ?
O2 C10 C9 C7 0.2(8) . . . . ?
C11 C10 C9 C7 -179.1(5) . . . . ?
C10 C9 C7 N1 -2.5(8) . . . . ?
C10 C9 C7 C8 177.3(5) . . . . ?
C9 C7 N1 C2A -177.0(6) . . . . ?
C8 C7 N1 C2A 3.2(10) . . . . ?
C7 N1 C2A C1A -88.6(8) . . . . ?
C7 N1 C2A C3A 91.8(7) . . . . ?
C1A C2A C3A C4A 0.5(7) . . . . ?
N1 C2A C3A C4A -179.9(4) . . . . ?
C2A C3A C4A C5A -0.8(7) . . . . ?
C3A C4A C5A C6A 0.8(7) . . . . ?
C4A C5A C6A C1A -0.4(7) . . . . ?
C3A C2A C1A C6A -0.1(8) . . . . ?
N1 C2A C1A C6A -179.6(5) . . . . ?
C3A C2A C1A O1A 172.3(6) . . . . ?
N1 C2A C1A O1A -7.2(8) . . . . ?
C5A C6A C1A C2A 0.0(8) . . . . ?
C5A C6A C1A O1A -173.6(5) . . . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.97(6) 1.92(5) 2.667(5) 132(5) .
O1A H1A O2 0.84 1.89 2.645(6) 149.6 6
O1B H1B1 O2 0.84 2.22 2.961(9) 147.5 6_554
####################################################################### 
# 
# 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_NN95
_database_code_depnum_ccdc_archive 'CCDC 1058275'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '3(C20 H19 Fe N O2)'
_chemical_formula_sum            'C60 H57 Fe3 N3 O6'
_chemical_formula_weight         1083.64
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3007(7)
_cell_length_b                   14.7917(6)
_cell_length_c                   15.2273(6)
_cell_angle_alpha                95.987(2)
_cell_angle_beta                 109.006(2)
_cell_angle_gamma                105.734(2)
_cell_volume                     2864.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9441
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.25
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.832

#----------------------------------------------------------------------------#
#                   SQUEEZE RESULTS                                          #
#----------------------------------------------------------------------------#

# 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 0.000 0.000 0.000 504 31 ' '
_platon_squeeze_details          
;
;


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_number            41885
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_reflns_number_total             12931
_reflns_number_gt                9044
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0871P)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    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12931
_refine_ls_number_parameters     623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1507
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.765
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.089

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'


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 0.90234(3) 0.31369(3) 0.18996(3) 0.02211(12) Uani 1 1 d . . .
O1 O 0.54687(17) -0.11497(15) 0.22649(14) 0.0270(5) Uani 1 1 d . . .
H2A H 0.5144 -0.1319 0.2623 0.041 Uiso 1 1 calc R . .
O2 O 0.70954(16) 0.09090(15) 0.20718(14) 0.0273(5) Uani 1 1 d . . .
N1 N 0.60725(19) -0.07562(18) 0.08531(17) 0.0246(6) Uani 1 1 d . . .
H1 H 0.6422 -0.0414 0.1436 0.057(12) Uiso 1 1 calc R . .
C1 C 0.5257(2) -0.1924(2) 0.1569(2) 0.0231(6) Uani 1 1 d . . .
C2 C 0.5563(2) -0.1733(2) 0.0804(2) 0.0222(6) Uani 1 1 d . . .
C3 C 0.5392(2) -0.2501(2) 0.0094(2) 0.0277(7) Uani 1 1 d . . .
H3 H 0.5613 -0.2386 -0.0421 0.033 Uiso 1 1 calc R . .
C4 C 0.4896(3) -0.3440(2) 0.0136(2) 0.0344(8) Uani 1 1 d . . .
H4 H 0.4764 -0.396 -0.0359 0.041 Uiso 1 1 calc R . .
C5 C 0.4595(3) -0.3620(2) 0.0893(2) 0.0323(8) Uani 1 1 d . . .
H5 H 0.4266 -0.4261 0.0922 0.039 Uiso 1 1 calc R . .
C6 C 0.4776(2) -0.2860(2) 0.1612(2) 0.0269(7) Uani 1 1 d . . .
H6 H 0.4569 -0.2981 0.2133 0.032 Uiso 1 1 calc R . .
C7 C 0.6122(2) -0.0249(2) 0.0172(2) 0.0235(7) Uani 1 1 d . . .
C8 C 0.5631(3) -0.0751(2) -0.0862(2) 0.0311(7) Uani 1 1 d . . .
H8A H 0.6098 -0.1058 -0.1022 0.047 Uiso 1 1 calc R . .
H8B H 0.5516 -0.028 -0.1258 0.047 Uiso 1 1 calc R . .
H8C H 0.4961 -0.124 -0.0979 0.047 Uiso 1 1 calc R . .
C9 C 0.6602(2) 0.0738(2) 0.0415(2) 0.0256(7) Uani 1 1 d . . .
H9 H 0.6619 0.1067 -0.0086 0.031 Uiso 1 1 calc R . .
C10 C 0.7069(2) 0.1292(2) 0.1354(2) 0.0224(6) Uani 1 1 d . . .
C11 C 0.7482(2) 0.2350(2) 0.1519(2) 0.0236(6) Uani 1 1 d . . .
C12 C 0.7855(2) 0.2994(2) 0.2419(2) 0.0274(7) Uani 1 1 d . . .
H12 H 0.7865 0.2815 0.3003 0.033 Uiso 1 1 calc R . .
C13 C 0.8204(3) 0.3940(2) 0.2290(2) 0.0330(8) Uani 1 1 d . . .
H13 H 0.8485 0.4508 0.2773 0.04 Uiso 1 1 calc R . .
C14 C 0.8065(3) 0.3902(2) 0.1314(2) 0.0314(7) Uani 1 1 d . . .
H14 H 0.8244 0.4438 0.1037 0.038 Uiso 1 1 calc R . .
C15 C 0.7613(2) 0.2929(2) 0.0832(2) 0.0283(7) Uani 1 1 d . . .
H15 H 0.7429 0.2695 0.0173 0.034 Uiso 1 1 calc R . .
C16 C 1.0450(2) 0.3718(2) 0.1792(2) 0.0315(7) Uani 1 1 d . . .
H16 H 1.0635 0.424 0.15 0.038 Uiso 1 1 calc R . .
C17 C 1.0571(2) 0.3786(2) 0.2760(2) 0.0313(8) Uani 1 1 d . . .
H17 H 1.0856 0.4363 0.3232 0.038 Uiso 1 1 calc R . .
C18 C 1.0190(2) 0.2844(2) 0.2905(2) 0.0346(8) Uani 1 1 d . . .
H18 H 1.0172 0.2679 0.3487 0.041 Uiso 1 1 calc R . .
C19 C 0.9843(3) 0.2194(2) 0.2026(3) 0.0378(9) Uani 1 1 d . . .
H19 H 0.9551 0.1515 0.1913 0.045 Uiso 1 1 calc R . .
C20 C 1.0009(2) 0.2738(2) 0.1339(2) 0.0337(8) Uani 1 1 d . . .
H20 H 0.985 0.2484 0.0689 0.04 Uiso 1 1 calc R . .
Fe2 Fe 0.60526(3) 0.44376(3) 0.37836(3) 0.02222(13) Uani 1 1 d . . .
C33 C 0.5262(3) 0.5113(3) 0.2873(3) 0.0538(5) Uani 1 1 d . . .
H33 H 0.5281 0.5759 0.3022 0.065 Uiso 1 1 calc R . .
C34 C 0.5938(3) 0.4809(3) 0.2524(3) 0.0538(5) Uani 1 1 d . . .
H34 H 0.6497 0.521 0.2393 0.065 Uiso 1 1 calc R . .
C35 C 0.5647(3) 0.3798(3) 0.2401(3) 0.0538(5) Uani 1 1 d . . .
H35 H 0.5976 0.3398 0.2176 0.065 Uiso 1 1 calc R . .
C31 C 0.4785(3) 0.3494(3) 0.2672(3) 0.0538(5) Uani 1 1 d . . .
H31 H 0.4422 0.2848 0.2659 0.065 Uiso 1 1 calc R . .
C32 C 0.4548(3) 0.4303(3) 0.2965(3) 0.0538(5) Uani 1 1 d . . .
H32 H 0.4 0.4304 0.3188 0.065 Uiso 1 1 calc R . .
C38 C 0.7477(2) 0.4374(2) 0.4583(2) 0.0258(7) Uani 1 1 d . . .
H38 H 0.7961 0.4212 0.4346 0.031 Uiso 1 1 calc R . .
C37 C 0.6692(2) 0.3726(2) 0.4787(2) 0.0288(7) Uani 1 1 d . . .
H37 H 0.6561 0.3053 0.4714 0.035 Uiso 1 1 calc R . .
C36 C 0.6127(2) 0.4240(2) 0.5119(2) 0.0276(7) Uani 1 1 d . . .
H36 H 0.5554 0.3974 0.5303 0.033 Uiso 1 1 calc R . .
C40 C 0.6569(2) 0.5223(2) 0.5129(2) 0.0228(6) Uani 1 1 d . . .
H40 H 0.6344 0.5732 0.5321 0.027 Uiso 1 1 calc R . .
C39 C 0.7420(2) 0.5320(2) 0.47959(19) 0.0193(6) Uani 1 1 d . . .
C41 C 0.8079(2) 0.62252(19) 0.46765(18) 0.0186(6) Uani 1 1 d . . .
O31 O 0.78135(15) 0.69686(14) 0.47309(14) 0.0220(4) Uani 1 1 d . . .
C42 C 0.9008(2) 0.6229(2) 0.45380(19) 0.0212(6) Uani 1 1 d . . .
H42 H 0.9122 0.5631 0.443 0.025 Uiso 1 1 calc R . .
C43 C 0.9769(2) 0.7055(2) 0.45493(19) 0.0210(6) Uani 1 1 d . . .
C44 C 1.0778(2) 0.6997(2) 0.4484(2) 0.0302(7) Uani 1 1 d . . .
H44A H 1.0942 0.7364 0.4024 0.045 Uiso 1 1 calc R . .
H44B H 1.0708 0.6324 0.4278 0.045 Uiso 1 1 calc R . .
H44C H 1.1342 0.7265 0.5109 0.045 Uiso 1 1 calc R . .
N31 N 0.96443(18) 0.79225(16) 0.46276(16) 0.0192(5) Uani 1 1 d . . .
H31A H 0.9018 0.7945 0.4568 0.023 Uiso 1 1 calc R . .
C45 C 1.0451(2) 0.8813(2) 0.48010(19) 0.0191(6) Uani 1 1 d . . .
C46 C 1.0384(2) 0.9395(2) 0.4150(2) 0.0253(7) Uani 1 1 d . . .
H46 H 0.9805 0.919 0.3562 0.03 Uiso 1 1 calc R . .
C47 C 1.1149(3) 1.0277(2) 0.4338(2) 0.0323(8) Uani 1 1 d . . .
H47 H 1.1095 1.0673 0.3883 0.039 Uiso 1 1 calc R . .
C48 C 1.1998(3) 1.0576(2) 0.5200(2) 0.0299(7) Uani 1 1 d . . .
H48 H 1.2531 1.1174 0.5328 0.036 Uiso 1 1 calc R . .
C49 C 1.2072(2) 1.0009(2) 0.5871(2) 0.0287(7) Uani 1 1 d . . .
H49 H 1.2646 1.0223 0.6463 0.034 Uiso 1 1 calc R . .
C50 C 1.1303(2) 0.9123(2) 0.5678(2) 0.0236(6) Uani 1 1 d . . .
O32 O 1.13229(18) 0.85237(16) 0.62926(15) 0.0360(6) Uani 1 1 d . . .
H32A H 1.1879 0.8754 0.6773 0.054 Uiso 1 1 calc R . .
Fe3 Fe 0.17400(4) 0.73393(3) 0.18455(3) 0.02852(13) Uani 1 1 d . . .
C61A C 0.0989(7) 0.6076(6) 0.0943(6) 0.0322(7) Uani 0.5 1 d P A 1
H61A H 0.0561 0.6014 0.03 0.039 Uiso 0.5 1 calc PR A 1
C62A C 0.2007(7) 0.6112(5) 0.1236(5) 0.0322(7) Uani 0.5 1 d P A 1
H62A H 0.2431 0.6093 0.087 0.039 Uiso 0.5 1 calc PR A 1
C63A C 0.2258(6) 0.6183(4) 0.2180(5) 0.0322(7) Uani 0.5 1 d P A 1
H63A H 0.2937 0.6208 0.2576 0.039 Uiso 0.5 1 calc PR A 1
C64A C 0.1524(7) 0.6218(5) 0.2553(6) 0.0322(7) Uani 0.5 1 d P A 1
H64A H 0.1587 0.6277 0.3199 0.039 Uiso 0.5 1 calc PR A 1
C65A C 0.0633(6) 0.6144(5) 0.1740(6) 0.0322(7) Uani 0.5 1 d P A 1
H65A H -0.0039 0.614 0.172 0.039 Uiso 0.5 1 calc PR A 1
C61B C 0.1171(7) 0.6109(6) 0.0767(6) 0.0322(7) Uani 0.5 1 d P A 2
H61B H 0.1127 0.6079 0.0128 0.039 Uiso 0.5 1 calc PR A 2
C62B C 0.2027(6) 0.6115(5) 0.1604(5) 0.0322(7) Uani 0.5 1 d P A 2
H62B H 0.2672 0.6073 0.1588 0.039 Uiso 0.5 1 calc PR A 2
C63B C 0.1828(7) 0.6186(5) 0.2393(5) 0.0322(7) Uani 0.5 1 d P A 2
H63B H 0.2304 0.6208 0.3006 0.039 Uiso 0.5 1 calc PR A 2
C64B C 0.0778(6) 0.6226(5) 0.2190(5) 0.0322(7) Uani 0.5 1 d P A 2
H64B H 0.0426 0.6282 0.2614 0.039 Uiso 0.5 1 calc PR A 2
C65B C 0.0407(6) 0.6159(4) 0.1176(5) 0.0322(7) Uani 0.5 1 d P A 2
H65B H -0.0278 0.6149 0.0813 0.039 Uiso 0.5 1 calc PR A 2
C70 C 0.2888(2) 0.8483(2) 0.1800(2) 0.0228(6) Uani 1 1 d . A .
H70 H 0.3468 0.845 0.1639 0.027 Uiso 1 1 calc R . .
C66 C 0.1900(2) 0.8462(2) 0.1155(2) 0.0290(7) Uani 1 1 d . A .
H66 H 0.1707 0.8418 0.0489 0.035 Uiso 1 1 calc R . .
C67 C 0.1255(3) 0.8519(2) 0.1681(2) 0.0375(8) Uani 1 1 d . A .
H67 H 0.0552 0.8513 0.1426 0.045 Uiso 1 1 calc R . .
C68 C 0.1841(2) 0.8587(2) 0.2653(2) 0.0296(7) Uani 1 1 d . A .
H68 H 0.16 0.8639 0.3162 0.035 Uiso 1 1 calc R . .
C69 C 0.2857(2) 0.8563(2) 0.2729(2) 0.0218(6) Uani 1 1 d . A .
C71 C 0.3733(2) 0.8592(2) 0.3597(2) 0.0214(6) Uani 1 1 d . . .
O61 O 0.45483(16) 0.84671(15) 0.35044(14) 0.0266(5) Uani 1 1 d . A .
C72 C 0.3638(2) 0.8763(2) 0.4491(2) 0.0229(6) Uani 1 1 d . A .
H72 H 0.3023 0.8885 0.4505 0.027 Uiso 1 1 calc R . .
C73 C 0.4379(2) 0.87643(19) 0.5348(2) 0.0195(6) Uani 1 1 d . . .
C74 C 0.4153(2) 0.8907(2) 0.6244(2) 0.0271(7) Uani 1 1 d . A .
H74A H 0.4419 0.8492 0.6653 0.041 Uiso 1 1 calc R . .
H74B H 0.3397 0.8741 0.608 0.041 Uiso 1 1 calc R . .
H74C H 0.4498 0.958 0.6581 0.041 Uiso 1 1 calc R . .
N61 N 0.52643(19) 0.85989(17) 0.53697(17) 0.0212(5) Uani 1 1 d . A .
H61 H 0.5338 0.8533 0.4817 0.025 Uiso 1 1 calc R . .
C75 C 0.6102(2) 0.8512(2) 0.6138(2) 0.0204(6) Uani 1 1 d . . .
C76 C 0.6478(2) 0.9057(2) 0.7058(2) 0.0260(7) Uani 1 1 d . A .
H76 H 0.6159 0.9507 0.7206 0.031 Uiso 1 1 calc R . .
C77 C 0.7313(2) 0.8942(2) 0.7754(2) 0.0305(7) Uani 1 1 d . . .
H77 H 0.7566 0.9312 0.8381 0.037 Uiso 1 1 calc R A .
C78 C 0.7785(2) 0.8293(2) 0.7547(2) 0.0296(7) Uani 1 1 d . A .
H78 H 0.835 0.821 0.8035 0.035 Uiso 1 1 calc R . .
C79 C 0.7442(2) 0.7766(2) 0.6636(2) 0.0264(7) Uani 1 1 d . . .
H79 H 0.7773 0.7325 0.6494 0.032 Uiso 1 1 calc R A .
C80 C 0.6602(2) 0.7885(2) 0.59207(19) 0.0203(6) Uani 1 1 d . A .
O62 O 0.62323(15) 0.73978(14) 0.50005(13) 0.0225(4) Uani 1 1 d . . .
H62 H 0.6681 0.7173 0.491 0.034 Uiso 1 1 calc R A .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C19 2.037(3) . ?
Fe1 C12 2.041(3) . ?
Fe1 C18 2.045(3) . ?
Fe1 C11 2.045(3) . ?
Fe1 C20 2.048(3) . ?
Fe1 C13 2.049(3) . ?
Fe1 C14 2.053(3) . ?
Fe1 C16 2.055(3) . ?
Fe1 C15 2.056(3) . ?
Fe1 C17 2.057(3) . ?
O1 C1 1.369(3) . ?
O1 H2A 0.84 . ?
O2 C10 1.277(3) . ?
N1 C7 1.351(4) . ?
N1 C2 1.412(4) . ?
N1 H1 0.88 . ?
C1 C6 1.388(4) . ?
C1 C2 1.402(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.398(5) . ?
C3 H3 0.95 . ?
C4 C5 1.381(5) . ?
C4 H4 0.95 . ?
C5 C6 1.389(4) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C9 1.386(4) . ?
C7 C8 1.509(4) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.414(4) . ?
C9 H9 0.95 . ?
C10 C11 1.476(4) . ?
C11 C12 1.431(4) . ?
C11 C15 1.446(4) . ?
C12 C13 1.411(4) . ?
C12 H12 0.95 . ?
C13 C14 1.427(4) . ?
C13 H13 0.95 . ?
C14 C15 1.413(4) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 C20 1.410(5) . ?
C16 C17 1.416(4) . ?
C16 H16 0.95 . ?
C17 C18 1.421(5) . ?
C17 H17 0.95 . ?
C18 C19 1.415(5) . ?
C18 H18 0.95 . ?
C19 C20 1.425(5) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
Fe2 C34 2.017(4) . ?
Fe2 C33 2.020(4) . ?
Fe2 C39 2.034(3) . ?
Fe2 C40 2.036(3) . ?
Fe2 C38 2.038(3) . ?
Fe2 C35 2.038(4) . ?
Fe2 C32 2.047(4) . ?
Fe2 C37 2.056(3) . ?
Fe2 C36 2.057(3) . ?
Fe2 C31 2.058(4) . ?
C33 C34 1.393(6) . ?
C33 C32 1.400(6) . ?
C33 H33 0.95 . ?
C34 C35 1.414(6) . ?
C34 H34 0.95 . ?
C35 C31 1.402(6) . ?
C35 H35 0.95 . ?
C31 C32 1.397(6) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C38 C37 1.408(4) . ?
C38 C39 1.432(4) . ?
C38 H38 0.95 . ?
C37 C36 1.415(5) . ?
C37 H37 0.95 . ?
C36 C40 1.416(4) . ?
C36 H36 0.95 . ?
C40 C39 1.442(4) . ?
C40 H40 0.95 . ?
C39 C41 1.481(4) . ?
C41 O31 1.260(3) . ?
C41 C42 1.411(4) . ?
C42 C43 1.393(4) . ?
C42 H42 0.95 . ?
C43 N31 1.341(4) . ?
C43 C44 1.503(4) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
N31 C45 1.429(3) . ?
N31 H31A 0.88 . ?
C45 C46 1.376(4) . ?
C45 C50 1.410(4) . ?
C46 C47 1.388(4) . ?
C46 H46 0.95 . ?
C47 C48 1.394(5) . ?
C47 H47 0.95 . ?
C48 C49 1.385(4) . ?
C48 H48 0.95 . ?
C49 C50 1.392(4) . ?
C49 H49 0.95 . ?
C50 O32 1.354(4) . ?
O32 H32A 0.84 . ?
Fe3 C65A 1.978(7) . ?
Fe3 C62B 1.986(8) . ?
Fe3 C61A 1.986(9) . ?
Fe3 C63B 1.992(8) . ?
Fe3 C70 2.039(3) . ?
Fe3 C69 2.040(3) . ?
Fe3 C68 2.051(3) . ?
Fe3 C67 2.055(3) . ?
Fe3 C66 2.057(3) . ?
Fe3 C65B 2.069(7) . ?
Fe3 C64B 2.073(7) . ?
Fe3 C64A 2.079(8) . ?
C61A C62A 1.360(14) . ?
C61A C65A 1.465(10) . ?
C61A H61A 0.95 . ?
C62A C63A 1.348(9) . ?
C62A H62A 0.95 . ?
C63A C64A 1.358(9) . ?
C63A H63A 0.95 . ?
C64A C65A 1.427(12) . ?
C64A H64A 0.95 . ?
C65A H65A 0.95 . ?
C61B C65B 1.436(10) . ?
C61B C62B 1.449(14) . ?
C61B H61B 0.95 . ?
C62B C63B 1.322(10) . ?
C62B H62B 0.95 . ?
C63B C64B 1.450(12) . ?
C63B H63B 0.95 . ?
C64B C65B 1.442(9) . ?
C64B H64B 0.95 . ?
C65B H65B 0.95 . ?
C70 C69 1.423(4) . ?
C70 C66 1.424(4) . ?
C70 H70 0.95 . ?
C66 C67 1.417(5) . ?
C66 H66 0.95 . ?
C67 C68 1.421(5) . ?
C67 H67 0.95 . ?
C68 C69 1.430(4) . ?
C68 H68 0.95 . ?
C69 C71 1.483(4) . ?
C71 O61 1.277(4) . ?
C71 C72 1.416(4) . ?
C72 C73 1.387(4) . ?
C72 H72 0.95 . ?
C73 N61 1.344(4) . ?
C73 C74 1.508(4) . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
N61 C75 1.422(4) . ?
N61 H61 0.88 . ?
C75 C80 1.390(4) . ?
C75 C76 1.392(4) . ?
C76 C77 1.379(5) . ?
C76 H76 0.95 . ?
C77 C78 1.379(5) . ?
C77 H77 0.95 . ?
C78 C79 1.376(4) . ?
C78 H78 0.95 . ?
C79 C80 1.401(4) . ?
C79 H79 0.95 . ?
C80 O62 1.365(3) . ?
O62 H62 0.84 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Fe1 C12 121.20(14) . . ?
C19 Fe1 C18 40.55(14) . . ?
C12 Fe1 C18 105.45(13) . . ?
C19 Fe1 C11 107.26(13) . . ?
C12 Fe1 C11 40.98(12) . . ?
C18 Fe1 C11 122.01(13) . . ?
C19 Fe1 C20 40.82(14) . . ?
C12 Fe1 C20 158.52(13) . . ?
C18 Fe1 C20 68.27(14) . . ?
C11 Fe1 C20 123.61(12) . . ?
C19 Fe1 C13 156.46(15) . . ?
C12 Fe1 C13 40.35(13) . . ?
C18 Fe1 C13 120.65(14) . . ?
C11 Fe1 C13 68.40(13) . . ?
C20 Fe1 C13 160.59(14) . . ?
C19 Fe1 C14 161.33(14) . . ?
C12 Fe1 C14 68.52(13) . . ?
C18 Fe1 C14 157.21(14) . . ?
C11 Fe1 C14 68.71(13) . . ?
C20 Fe1 C14 125.11(14) . . ?
C13 Fe1 C14 40.71(13) . . ?
C19 Fe1 C16 68.21(14) . . ?
C12 Fe1 C16 158.49(13) . . ?
C18 Fe1 C16 68.22(14) . . ?
C11 Fe1 C16 159.80(12) . . ?
C20 Fe1 C16 40.19(13) . . ?
C13 Fe1 C16 123.77(14) . . ?
C14 Fe1 C16 108.91(14) . . ?
C19 Fe1 C15 124.86(13) . . ?
C12 Fe1 C15 68.82(13) . . ?
C18 Fe1 C15 160.06(13) . . ?
C11 Fe1 C15 41.29(12) . . ?
C20 Fe1 C15 109.70(13) . . ?
C13 Fe1 C15 68.10(13) . . ?
C14 Fe1 C15 40.24(13) . . ?
C16 Fe1 C15 123.95(13) . . ?
C19 Fe1 C17 68.00(13) . . ?
C12 Fe1 C17 121.72(13) . . ?
C18 Fe1 C17 40.54(13) . . ?
C11 Fe1 C17 158.15(13) . . ?
C20 Fe1 C17 67.68(13) . . ?
C13 Fe1 C17 106.95(14) . . ?
C14 Fe1 C17 122.59(13) . . ?
C16 Fe1 C17 40.29(12) . . ?
C15 Fe1 C17 158.71(13) . . ?
C1 O1 H2A 109.5 . . ?
C7 N1 C2 132.0(2) . . ?
C7 N1 H1 114 . . ?
C2 N1 H1 114 . . ?
O1 C1 C6 122.5(3) . . ?
O1 C1 C2 116.8(3) . . ?
C6 C1 C2 120.7(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 N1 125.6(3) . . ?
C1 C2 N1 115.5(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 120 . . ?
C5 C6 H6 120 . . ?
N1 C7 C9 120.3(3) . . ?
N1 C7 C8 120.3(3) . . ?
C9 C7 C8 119.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 C10 124.8(3) . . ?
C7 C9 H9 117.6 . . ?
C10 C9 H9 117.6 . . ?
O2 C10 C9 121.9(3) . . ?
O2 C10 C11 118.2(3) . . ?
C9 C10 C11 119.8(3) . . ?
C12 C11 C15 107.2(3) . . ?
C12 C11 C10 125.1(3) . . ?
C15 C11 C10 127.7(3) . . ?
C12 C11 Fe1 69.36(17) . . ?
C15 C11 Fe1 69.74(17) . . ?
C10 C11 Fe1 125.0(2) . . ?
C13 C12 C11 108.2(3) . . ?
C13 C12 Fe1 70.12(19) . . ?
C11 C12 Fe1 69.66(17) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
Fe1 C12 H12 125.9 . . ?
C12 C13 C14 108.6(3) . . ?
C12 C13 Fe1 69.52(18) . . ?
C14 C13 Fe1 69.76(18) . . ?
C12 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
Fe1 C13 H13 126.6 . . ?
C15 C14 C13 108.1(3) . . ?
C15 C14 Fe1 70.01(18) . . ?
C13 C14 Fe1 69.53(18) . . ?
C15 C14 H14 126 . . ?
C13 C14 H14 126 . . ?
Fe1 C14 H14 126.1 . . ?
C14 C15 C11 107.9(3) . . ?
C14 C15 Fe1 69.75(18) . . ?
C11 C15 Fe1 68.97(16) . . ?
C14 C15 H15 126 . . ?
C11 C15 H15 126 . . ?
Fe1 C15 H15 126.8 . . ?
C20 C16 C17 108.0(3) . . ?
C20 C16 Fe1 69.63(18) . . ?
C17 C16 Fe1 69.92(18) . . ?
C20 C16 H16 126 . . ?
C17 C16 H16 126 . . ?
Fe1 C16 H16 126 . . ?
C16 C17 C18 108.3(3) . . ?
C16 C17 Fe1 69.79(18) . . ?
C18 C17 Fe1 69.28(18) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
Fe1 C17 H17 126.6 . . ?
C19 C18 C17 107.7(3) . . ?
C19 C18 Fe1 69.42(19) . . ?
C17 C18 Fe1 70.18(19) . . ?
C19 C18 H18 126.2 . . ?
C17 C18 H18 126.2 . . ?
Fe1 C18 H18 125.8 . . ?
C18 C19 C20 108.0(3) . . ?
C18 C19 Fe1 70.03(19) . . ?
C20 C19 Fe1 70.0(2) . . ?
C18 C19 H19 126 . . ?
C20 C19 H19 126 . . ?
Fe1 C19 H19 125.5 . . ?
C16 C20 C19 108.1(3) . . ?
C16 C20 Fe1 70.18(19) . . ?
C19 C20 Fe1 69.18(19) . . ?
C16 C20 H20 126 . . ?
C19 C20 H20 126 . . ?
Fe1 C20 H20 126.3 . . ?
C34 Fe2 C33 40.37(17) . . ?
C34 Fe2 C39 108.71(14) . . ?
C33 Fe2 C39 114.41(14) . . ?
C34 Fe2 C40 132.67(15) . . ?
C33 Fe2 C40 108.68(15) . . ?
C39 Fe2 C40 41.51(11) . . ?
C34 Fe2 C38 115.64(16) . . ?
C33 Fe2 C38 146.66(15) . . ?
C39 Fe2 C38 41.19(11) . . ?
C40 Fe2 C38 68.97(13) . . ?
C34 Fe2 C35 40.79(16) . . ?
C33 Fe2 C35 68.00(18) . . ?
C39 Fe2 C35 133.17(15) . . ?
C40 Fe2 C35 172.83(15) . . ?
C38 Fe2 C35 110.02(16) . . ?
C34 Fe2 C32 67.74(17) . . ?
C33 Fe2 C32 40.27(16) . . ?
C39 Fe2 C32 145.84(15) . . ?
C40 Fe2 C32 114.47(16) . . ?
C38 Fe2 C32 172.20(15) . . ?
C35 Fe2 C32 67.49(18) . . ?
C34 Fe2 C37 147.24(17) . . ?
C33 Fe2 C37 171.83(16) . . ?
C39 Fe2 C37 68.47(12) . . ?
C40 Fe2 C37 67.98(12) . . ?
C38 Fe2 C37 40.23(12) . . ?
C35 Fe2 C37 116.17(16) . . ?
C32 Fe2 C37 133.36(15) . . ?
C34 Fe2 C36 171.68(16) . . ?
C33 Fe2 C36 132.52(16) . . ?
C39 Fe2 C36 68.96(11) . . ?
C40 Fe2 C36 40.47(12) . . ?
C38 Fe2 C36 68.27(13) . . ?
C35 Fe2 C36 146.38(15) . . ?
C32 Fe2 C36 109.38(15) . . ?
C37 Fe2 C36 40.25(13) . . ?
C34 Fe2 C31 67.66(16) . . ?
C33 Fe2 C31 67.36(17) . . ?
C39 Fe2 C31 172.66(15) . . ?
C40 Fe2 C31 145.59(15) . . ?
C38 Fe2 C31 133.69(16) . . ?
C35 Fe2 C31 40.01(16) . . ?
C32 Fe2 C31 39.80(17) . . ?
C37 Fe2 C31 110.83(16) . . ?
C36 Fe2 C31 115.56(15) . . ?
C34 C33 C32 108.4(4) . . ?
C34 C33 Fe2 69.7(2) . . ?
C32 C33 Fe2 70.9(2) . . ?
C34 C33 H33 125.8 . . ?
C32 C33 H33 125.8 . . ?
Fe2 C33 H33 125.2 . . ?
C33 C34 C35 107.9(4) . . ?
C33 C34 Fe2 69.9(2) . . ?
C35 C34 Fe2 70.4(2) . . ?
C33 C34 H34 126 . . ?
C35 C34 H34 126 . . ?
Fe2 C34 H34 125.2 . . ?
C31 C35 C34 107.4(4) . . ?
C31 C35 Fe2 70.7(2) . . ?
C34 C35 Fe2 68.8(2) . . ?
C31 C35 H35 126.3 . . ?
C34 C35 H35 126.3 . . ?
Fe2 C35 H35 125.7 . . ?
C32 C31 C35 108.4(4) . . ?
C32 C31 Fe2 69.7(2) . . ?
C35 C31 Fe2 69.2(2) . . ?
C32 C31 H31 125.8 . . ?
C35 C31 H31 125.8 . . ?
Fe2 C31 H31 126.8 . . ?
C31 C32 C33 107.9(4) . . ?
C31 C32 Fe2 70.5(2) . . ?
C33 C32 Fe2 68.8(2) . . ?
C31 C32 H32 126.1 . . ?
C33 C32 H32 126.1 . . ?
Fe2 C32 H32 126.2 . . ?
C37 C38 C39 108.2(3) . . ?
C37 C38 Fe2 70.56(18) . . ?
C39 C38 Fe2 69.25(17) . . ?
C37 C38 H38 125.9 . . ?
C39 C38 H38 125.9 . . ?
Fe2 C38 H38 125.9 . . ?
C38 C37 C36 109.0(3) . . ?
C38 C37 Fe2 69.21(17) . . ?
C36 C37 Fe2 69.93(18) . . ?
C38 C37 H37 125.5 . . ?
C36 C37 H37 125.5 . . ?
Fe2 C37 H37 126.9 . . ?
C37 C36 C40 107.8(3) . . ?
C37 C36 Fe2 69.82(18) . . ?
C40 C36 Fe2 68.96(17) . . ?
C37 C36 H36 126.1 . . ?
C40 C36 H36 126.1 . . ?
Fe2 C36 H36 126.7 . . ?
C36 C40 C39 108.3(3) . . ?
C36 C40 Fe2 70.57(17) . . ?
C39 C40 Fe2 69.16(16) . . ?
C36 C40 H40 125.9 . . ?
C39 C40 H40 125.9 . . ?
Fe2 C40 H40 126 . . ?
C38 C39 C40 106.7(3) . . ?
C38 C39 C41 127.4(3) . . ?
C40 C39 C41 125.9(3) . . ?
C38 C39 Fe2 69.57(16) . . ?
C40 C39 Fe2 69.32(16) . . ?
C41 C39 Fe2 124.79(19) . . ?
O31 C41 C42 122.2(3) . . ?
O31 C41 C39 119.5(3) . . ?
C42 C41 C39 118.2(3) . . ?
C43 C42 C41 124.1(3) . . ?
C43 C42 H42 117.9 . . ?
C41 C42 H42 117.9 . . ?
N31 C43 C42 122.3(3) . . ?
N31 C43 C44 117.6(3) . . ?
C42 C43 C44 120.1(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 N31 C45 124.9(2) . . ?
C43 N31 H31A 117.5 . . ?
C45 N31 H31A 117.5 . . ?
C46 C45 C50 119.5(3) . . ?
C46 C45 N31 121.2(2) . . ?
C50 C45 N31 119.1(2) . . ?
C45 C46 C47 121.0(3) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C48 119.3(3) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C49 C48 C47 120.6(3) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 119.8(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
O32 C50 C49 123.4(3) . . ?
O32 C50 C45 116.9(3) . . ?
C49 C50 C45 119.7(3) . . ?
C50 O32 H32A 109.5 . . ?
C65A Fe3 C62B 63.3(3) . . ?
C65A Fe3 C61A 43.4(3) . . ?
C62B Fe3 C61A 43.7(4) . . ?
C65A Fe3 C63B 49.3(3) . . ?
C62B Fe3 C63B 38.8(3) . . ?
C61A Fe3 C63B 63.9(3) . . ?
C65A Fe3 C70 172.7(2) . . ?
C62B Fe3 C70 111.6(2) . . ?
C61A Fe3 C70 129.3(2) . . ?
C63B Fe3 C70 130.5(3) . . ?
C65A Fe3 C69 146.0(2) . . ?
C62B Fe3 C69 122.9(3) . . ?
C61A Fe3 C69 164.3(3) . . ?
C63B Fe3 C69 111.6(2) . . ?
C70 Fe3 C69 40.84(11) . . ?
C65A Fe3 C68 118.4(2) . . ?
C62B Fe3 C68 155.7(3) . . ?
C61A Fe3 C68 154.7(3) . . ?
C63B Fe3 C68 121.5(2) . . ?
C70 Fe3 C68 68.54(13) . . ?
C69 Fe3 C68 40.92(12) . . ?
C65A Fe3 C67 114.9(3) . . ?
C62B Fe3 C67 163.7(2) . . ?
C61A Fe3 C67 122.8(3) . . ?
C63B Fe3 C67 153.2(3) . . ?
C70 Fe3 C67 68.31(13) . . ?
C69 Fe3 C67 68.52(12) . . ?
C68 Fe3 C67 40.49(13) . . ?
C65A Fe3 C66 137.6(3) . . ?
C62B Fe3 C66 128.9(2) . . ?
C61A Fe3 C66 112.1(3) . . ?
C63B Fe3 C66 166.5(3) . . ?
C70 Fe3 C66 40.70(12) . . ?
C69 Fe3 C66 68.50(12) . . ?
C68 Fe3 C66 68.09(13) . . ?
C67 Fe3 C66 40.30(14) . . ?
C65A Fe3 C65B 23.2(2) . . ?
C62B Fe3 C65B 66.2(3) . . ?
C61A Fe3 C65B 29.5(3) . . ?
C63B Fe3 C65B 67.2(3) . . ?
C70 Fe3 C65B 151.1(2) . . ?
C69 Fe3 C65B 165.3(2) . . ?
C68 Fe3 C65B 126.0(2) . . ?
C67 Fe3 C65B 105.6(2) . . ?
C66 Fe3 C65B 116.3(2) . . ?
C65A Fe3 C64B 17.8(2) . . ?
C62B Fe3 C64B 68.1(3) . . ?
C61A Fe3 C64B 59.5(3) . . ?
C63B Fe3 C64B 41.7(3) . . ?
C70 Fe3 C64B 167.9(2) . . ?
C69 Fe3 C64B 128.3(2) . . ?
C68 Fe3 C64B 106.4(2) . . ?
C67 Fe3 C64B 115.6(3) . . ?
C66 Fe3 C64B 149.1(3) . . ?
C65B Fe3 C64B 40.8(2) . . ?
C65A Fe3 C64A 41.1(3) . . ?
C62B Fe3 C64A 53.2(3) . . ?
C61A Fe3 C64A 68.4(3) . . ?
C63B Fe3 C64A 16.0(3) . . ?
C70 Fe3 C64A 141.0(3) . . ?
C69 Fe3 C64A 111.8(2) . . ?
C68 Fe3 C64A 110.4(2) . . ?
C67 Fe3 C64A 137.3(2) . . ?
C66 Fe3 C64A 177.5(3) . . ?
C65B Fe3 C64A 62.8(3) . . ?
C64B Fe3 C64A 28.8(3) . . ?
C62A C61A C65A 111.8(8) . . ?
C62A C61A Fe3 76.7(5) . . ?
C65A C61A Fe3 68.0(4) . . ?
C62A C61A H61A 124.1 . . ?
C65A C61A H61A 124.1 . . ?
Fe3 C61A H61A 122.6 . . ?
C63A C62A C61A 101.8(7) . . ?
C63A C62A Fe3 69.5(4) . . ?
C61A C62A Fe3 64.9(5) . . ?
C63A C62A H62A 129.1 . . ?
C61A C62A H62A 129.1 . . ?
Fe3 C62A H62A 127.9 . . ?
C62A C63A C64A 118.8(8) . . ?
C62A C63A Fe3 73.3(5) . . ?
C64A C63A Fe3 70.7(5) . . ?
C62A C63A H63A 120.6 . . ?
C64A C63A H63A 120.6 . . ?
Fe3 C63A H63A 127.4 . . ?
C63A C64A C65A 103.1(7) . . ?
C63A C64A Fe3 71.3(4) . . ?
C65A C64A Fe3 65.7(4) . . ?
C63A C64A H64A 128.5 . . ?
C65A C64A H64A 128.5 . . ?
Fe3 C64A H64A 126.1 . . ?
C64A C65A C61A 104.4(7) . . ?
C64A C65A Fe3 73.2(4) . . ?
C61A C65A Fe3 68.6(4) . . ?
C64A C65A H65A 127.8 . . ?
C61A C65A H65A 127.8 . . ?
Fe3 C65A H65A 122.2 . . ?
C65B C61B C62B 100.3(6) . . ?
C65B C61B Fe3 68.9(4) . . ?
C62B C61B Fe3 65.3(4) . . ?
C65B C61B H61B 129.9 . . ?
C62B C61B H61B 129.9 . . ?
Fe3 C61B H61B 127.3 . . ?
C63B C62B C61B 113.8(8) . . ?
C63B C62B Fe3 70.8(5) . . ?
C61B C62B Fe3 73.1(5) . . ?
C63B C62B H62B 123.1 . . ?
C61B C62B H62B 123.1 . . ?
Fe3 C62B H62B 124.5 . . ?
C62B C63B C64B 110.2(8) . . ?
C62B C63B Fe3 70.4(5) . . ?
C64B C63B Fe3 72.1(4) . . ?
C62B C63B H63B 124.9 . . ?
C64B C63B H63B 124.9 . . ?
Fe3 C63B H63B 124.2 . . ?
C65B C64B C63B 102.0(7) . . ?
C65B C64B Fe3 69.5(4) . . ?
C63B C64B Fe3 66.1(4) . . ?
C65B C64B H64B 129 . . ?
C63B C64B H64B 129 . . ?
Fe3 C64B H64B 126.9 . . ?
C61B C65B C64B 113.6(8) . . ?
C61B C65B Fe3 70.7(4) . . ?
C64B C65B Fe3 69.8(4) . . ?
C61B C65B H65B 123.2 . . ?
C64B C65B H65B 123.2 . . ?
Fe3 C65B H65B 128.2 . . ?
C69 C70 C66 108.1(3) . . ?
C69 C70 Fe3 69.63(16) . . ?
C66 C70 Fe3 70.33(18) . . ?
C69 C70 H70 125.9 . . ?
C66 C70 H70 125.9 . . ?
Fe3 C70 H70 125.7 . . ?
C67 C66 C70 108.0(3) . . ?
C67 C66 Fe3 69.79(19) . . ?
C70 C66 Fe3 68.96(17) . . ?
C67 C66 H66 126 . . ?
C70 C66 H66 126 . . ?
Fe3 C66 H66 126.8 . . ?
C66 C67 C68 108.3(3) . . ?
C66 C67 Fe3 69.91(19) . . ?
C68 C67 Fe3 69.59(19) . . ?
C66 C67 H67 125.9 . . ?
C68 C67 H67 125.9 . . ?
Fe3 C67 H67 126.2 . . ?
C67 C68 C69 107.9(3) . . ?
C67 C68 Fe3 69.92(19) . . ?
C69 C68 Fe3 69.14(17) . . ?
C67 C68 H68 126 . . ?
C69 C68 H68 126 . . ?
Fe3 C68 H68 126.5 . . ?
C70 C69 C68 107.6(3) . . ?
C70 C69 C71 124.5(3) . . ?
C68 C69 C71 127.8(3) . . ?
C70 C69 Fe3 69.52(16) . . ?
C68 C69 Fe3 69.94(17) . . ?
C71 C69 Fe3 124.9(2) . . ?
O61 C71 C72 122.7(3) . . ?
O61 C71 C69 118.3(3) . . ?
C72 C71 C69 119.0(3) . . ?
C73 C72 C71 124.5(3) . . ?
C73 C72 H72 117.7 . . ?
C71 C72 H72 117.7 . . ?
N61 C73 C72 120.3(3) . . ?
N61 C73 C74 120.6(3) . . ?
C72 C73 C74 119.0(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 N61 C75 130.7(2) . . ?
C73 N61 H61 114.7 . . ?
C75 N61 H61 114.7 . . ?
C80 C75 C76 119.5(3) . . ?
C80 C75 N61 116.4(2) . . ?
C76 C75 N61 124.0(3) . . ?
C77 C76 C75 120.0(3) . . ?
C77 C76 H76 120 . . ?
C75 C76 H76 120 . . ?
C76 C77 C78 120.6(3) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C79 C78 C77 120.3(3) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C80 119.6(3) . . ?
C78 C79 H79 120.2 . . ?
C80 C79 H79 120.2 . . ?
O62 C80 C75 117.3(3) . . ?
O62 C80 C79 122.7(3) . . ?
C75 C80 C79 120.0(3) . . ?
C80 O62 H62 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
O1 C1 C2 C3 178.1(3) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
O1 C1 C2 N1 0.9(4) . . . . ?
C6 C1 C2 N1 -178.2(3) . . . . ?
C7 N1 C2 C3 32.2(5) . . . . ?
C7 N1 C2 C1 -150.8(3) . . . . ?
C1 C2 C3 C4 1.8(5) . . . . ?
N1 C2 C3 C4 178.7(3) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
O1 C1 C6 C5 -178.9(3) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C2 N1 C7 C9 173.7(3) . . . . ?
C2 N1 C7 C8 -4.7(5) . . . . ?
N1 C7 C9 C10 0.1(5) . . . . ?
C8 C7 C9 C10 178.6(3) . . . . ?
C7 C9 C10 O2 1.0(5) . . . . ?
C7 C9 C10 C11 -175.1(3) . . . . ?
O2 C10 C11 C12 -4.2(4) . . . . ?
C9 C10 C11 C12 172.0(3) . . . . ?
O2 C10 C11 C15 174.2(3) . . . . ?
C9 C10 C11 C15 -9.5(5) . . . . ?
O2 C10 C11 Fe1 83.9(3) . . . . ?
C9 C10 C11 Fe1 -99.9(3) . . . . ?
C19 Fe1 C11 C12 118.0(2) . . . . ?
C18 Fe1 C11 C12 76.1(2) . . . . ?
C20 Fe1 C11 C12 159.84(19) . . . . ?
C13 Fe1 C11 C12 -37.44(19) . . . . ?
C14 Fe1 C11 C12 -81.3(2) . . . . ?
C16 Fe1 C11 C12 -168.4(3) . . . . ?
C15 Fe1 C11 C12 -118.4(3) . . . . ?
C17 Fe1 C11 C12 44.2(4) . . . . ?
C19 Fe1 C11 C15 -123.6(2) . . . . ?
C12 Fe1 C11 C15 118.4(3) . . . . ?
C18 Fe1 C11 C15 -165.51(19) . . . . ?
C20 Fe1 C11 C15 -81.8(2) . . . . ?
C13 Fe1 C11 C15 81.0(2) . . . . ?
C14 Fe1 C11 C15 37.08(19) . . . . ?
C16 Fe1 C11 C15 -50.0(4) . . . . ?
C17 Fe1 C11 C15 162.6(3) . . . . ?
C19 Fe1 C11 C10 -1.1(3) . . . . ?
C12 Fe1 C11 C10 -119.1(3) . . . . ?
C18 Fe1 C11 C10 -43.1(3) . . . . ?
C20 Fe1 C11 C10 40.7(3) . . . . ?
C13 Fe1 C11 C10 -156.6(3) . . . . ?
C14 Fe1 C11 C10 159.5(3) . . . . ?
C16 Fe1 C11 C10 72.5(5) . . . . ?
C15 Fe1 C11 C10 122.5(3) . . . . ?
C17 Fe1 C11 C10 -74.9(4) . . . . ?
C15 C11 C12 C13 0.0(4) . . . . ?
C10 C11 C12 C13 178.7(3) . . . . ?
Fe1 C11 C12 C13 59.8(2) . . . . ?
C15 C11 C12 Fe1 -59.7(2) . . . . ?
C10 C11 C12 Fe1 119.0(3) . . . . ?
C19 Fe1 C12 C13 160.5(2) . . . . ?
C18 Fe1 C12 C13 119.4(2) . . . . ?
C11 Fe1 C12 C13 -119.2(3) . . . . ?
C20 Fe1 C12 C13 -170.8(3) . . . . ?
C14 Fe1 C12 C13 -37.35(19) . . . . ?
C16 Fe1 C12 C13 49.9(4) . . . . ?
C15 Fe1 C12 C13 -80.7(2) . . . . ?
C17 Fe1 C12 C13 78.6(2) . . . . ?
C19 Fe1 C12 C11 -80.3(2) . . . . ?
C18 Fe1 C12 C11 -121.36(19) . . . . ?
C20 Fe1 C12 C11 -51.6(4) . . . . ?
C13 Fe1 C12 C11 119.2(3) . . . . ?
C14 Fe1 C12 C11 81.84(19) . . . . ?
C16 Fe1 C12 C11 169.0(3) . . . . ?
C15 Fe1 C12 C11 38.50(18) . . . . ?
C17 Fe1 C12 C11 -162.23(18) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
Fe1 C12 C13 C14 59.0(2) . . . . ?
C11 C12 C13 Fe1 -59.5(2) . . . . ?
C19 Fe1 C13 C12 -45.7(4) . . . . ?
C18 Fe1 C13 C12 -77.3(2) . . . . ?
C11 Fe1 C13 C12 38.00(18) . . . . ?
C20 Fe1 C13 C12 169.9(3) . . . . ?
C14 Fe1 C13 C12 120.0(3) . . . . ?
C16 Fe1 C13 C12 -160.29(18) . . . . ?
C15 Fe1 C13 C12 82.6(2) . . . . ?
C17 Fe1 C13 C12 -119.4(2) . . . . ?
C19 Fe1 C13 C14 -165.7(3) . . . . ?
C12 Fe1 C13 C14 -120.0(3) . . . . ?
C18 Fe1 C13 C14 162.62(19) . . . . ?
C11 Fe1 C13 C14 -82.0(2) . . . . ?
C20 Fe1 C13 C14 49.8(5) . . . . ?
C16 Fe1 C13 C14 79.7(2) . . . . ?
C15 Fe1 C13 C14 -37.42(19) . . . . ?
C17 Fe1 C13 C14 120.6(2) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
Fe1 C13 C14 C15 59.6(2) . . . . ?
C12 C13 C14 Fe1 -58.8(2) . . . . ?
C19 Fe1 C14 C15 42.9(5) . . . . ?
C12 Fe1 C14 C15 -82.2(2) . . . . ?
C18 Fe1 C14 C15 -160.8(3) . . . . ?
C11 Fe1 C14 C15 -38.02(19) . . . . ?
C20 Fe1 C14 C15 78.9(2) . . . . ?
C13 Fe1 C14 C15 -119.2(3) . . . . ?
C16 Fe1 C14 C15 120.6(2) . . . . ?
C17 Fe1 C14 C15 163.04(19) . . . . ?
C19 Fe1 C14 C13 162.1(4) . . . . ?
C12 Fe1 C14 C13 37.04(19) . . . . ?
C18 Fe1 C14 C13 -41.6(4) . . . . ?
C11 Fe1 C14 C13 81.2(2) . . . . ?
C20 Fe1 C14 C13 -161.91(19) . . . . ?
C16 Fe1 C14 C13 -120.2(2) . . . . ?
C15 Fe1 C14 C13 119.2(3) . . . . ?
C17 Fe1 C14 C13 -77.7(2) . . . . ?
C13 C14 C15 C11 -0.8(4) . . . . ?
Fe1 C14 C15 C11 58.6(2) . . . . ?
C13 C14 C15 Fe1 -59.3(2) . . . . ?
C12 C11 C15 C14 0.5(3) . . . . ?
C10 C11 C15 C14 -178.2(3) . . . . ?
Fe1 C11 C15 C14 -59.0(2) . . . . ?
C12 C11 C15 Fe1 59.5(2) . . . . ?
C10 C11 C15 Fe1 -119.2(3) . . . . ?
C19 Fe1 C15 C14 -164.6(2) . . . . ?
C12 Fe1 C15 C14 81.4(2) . . . . ?
C18 Fe1 C15 C14 158.1(4) . . . . ?
C11 Fe1 C15 C14 119.6(3) . . . . ?
C20 Fe1 C15 C14 -121.5(2) . . . . ?
C13 Fe1 C15 C14 37.8(2) . . . . ?
C16 Fe1 C15 C14 -79.0(2) . . . . ?
C17 Fe1 C15 C14 -42.6(5) . . . . ?
C19 Fe1 C15 C11 75.8(2) . . . . ?
C12 Fe1 C15 C11 -38.21(18) . . . . ?
C18 Fe1 C15 C11 38.5(5) . . . . ?
C20 Fe1 C15 C11 118.90(19) . . . . ?
C13 Fe1 C15 C11 -81.7(2) . . . . ?
C14 Fe1 C15 C11 -119.6(3) . . . . ?
C16 Fe1 C15 C11 161.42(18) . . . . ?
C17 Fe1 C15 C11 -162.2(3) . . . . ?
C19 Fe1 C16 C20 37.8(2) . . . . ?
C12 Fe1 C16 C20 158.3(3) . . . . ?
C18 Fe1 C16 C20 81.7(2) . . . . ?
C11 Fe1 C16 C20 -42.9(5) . . . . ?
C13 Fe1 C16 C20 -165.2(2) . . . . ?
C14 Fe1 C16 C20 -122.5(2) . . . . ?
C15 Fe1 C16 C20 -80.4(2) . . . . ?
C17 Fe1 C16 C20 119.1(3) . . . . ?
C19 Fe1 C16 C17 -81.2(2) . . . . ?
C12 Fe1 C16 C17 39.2(4) . . . . ?
C18 Fe1 C16 C17 -37.4(2) . . . . ?
C11 Fe1 C16 C17 -161.9(3) . . . . ?
C20 Fe1 C16 C17 -119.1(3) . . . . ?
C13 Fe1 C16 C17 75.7(2) . . . . ?
C14 Fe1 C16 C17 118.4(2) . . . . ?
C15 Fe1 C16 C17 160.5(2) . . . . ?
C20 C16 C17 C18 -0.7(4) . . . . ?
Fe1 C16 C17 C18 58.8(2) . . . . ?
C20 C16 C17 Fe1 -59.5(2) . . . . ?
C19 Fe1 C17 C16 81.8(2) . . . . ?
C12 Fe1 C17 C16 -164.19(19) . . . . ?
C18 Fe1 C17 C16 119.8(3) . . . . ?
C11 Fe1 C17 C16 163.3(3) . . . . ?
C20 Fe1 C17 C16 37.6(2) . . . . ?
C13 Fe1 C17 C16 -122.6(2) . . . . ?
C14 Fe1 C17 C16 -80.8(2) . . . . ?
C15 Fe1 C17 C16 -49.6(5) . . . . ?
C19 Fe1 C17 C18 -38.0(2) . . . . ?
C12 Fe1 C17 C18 76.1(2) . . . . ?
C11 Fe1 C17 C18 43.5(4) . . . . ?
C20 Fe1 C17 C18 -82.2(2) . . . . ?
C13 Fe1 C17 C18 117.6(2) . . . . ?
C14 Fe1 C17 C18 159.4(2) . . . . ?
C16 Fe1 C17 C18 -119.8(3) . . . . ?
C15 Fe1 C17 C18 -169.3(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
Fe1 C17 C18 C19 59.5(2) . . . . ?
C16 C17 C18 Fe1 -59.1(2) . . . . ?
C12 Fe1 C18 C19 120.2(2) . . . . ?
C11 Fe1 C18 C19 78.9(2) . . . . ?
C20 Fe1 C18 C19 -38.1(2) . . . . ?
C13 Fe1 C18 C19 161.2(2) . . . . ?
C14 Fe1 C18 C19 -168.6(3) . . . . ?
C16 Fe1 C18 C19 -81.5(2) . . . . ?
C15 Fe1 C18 C19 49.9(5) . . . . ?
C17 Fe1 C18 C19 -118.7(3) . . . . ?
C19 Fe1 C18 C17 118.7(3) . . . . ?
C12 Fe1 C18 C17 -121.1(2) . . . . ?
C11 Fe1 C18 C17 -162.40(19) . . . . ?
C20 Fe1 C18 C17 80.6(2) . . . . ?
C13 Fe1 C18 C17 -80.1(2) . . . . ?
C14 Fe1 C18 C17 -49.9(4) . . . . ?
C16 Fe1 C18 C17 37.2(2) . . . . ?
C15 Fe1 C18 C17 168.6(4) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
Fe1 C18 C19 C20 60.0(2) . . . . ?
C17 C18 C19 Fe1 -60.0(2) . . . . ?
C12 Fe1 C19 C18 -76.8(2) . . . . ?
C11 Fe1 C19 C18 -119.4(2) . . . . ?
C20 Fe1 C19 C18 118.8(3) . . . . ?
C13 Fe1 C19 C18 -44.0(4) . . . . ?
C14 Fe1 C19 C18 166.2(4) . . . . ?
C16 Fe1 C19 C18 81.5(2) . . . . ?
C15 Fe1 C19 C18 -161.45(19) . . . . ?
C17 Fe1 C19 C18 37.9(2) . . . . ?
C12 Fe1 C19 C20 164.41(17) . . . . ?
C18 Fe1 C19 C20 -118.8(3) . . . . ?
C11 Fe1 C19 C20 121.81(19) . . . . ?
C13 Fe1 C19 C20 -162.8(3) . . . . ?
C14 Fe1 C19 C20 47.4(5) . . . . ?
C16 Fe1 C19 C20 -37.28(18) . . . . ?
C15 Fe1 C19 C20 79.8(2) . . . . ?
C17 Fe1 C19 C20 -80.9(2) . . . . ?
C17 C16 C20 C19 0.7(4) . . . . ?
Fe1 C16 C20 C19 -59.0(2) . . . . ?
C17 C16 C20 Fe1 59.6(2) . . . . ?
C18 C19 C20 C16 -0.4(4) . . . . ?
Fe1 C19 C20 C16 59.6(2) . . . . ?
C18 C19 C20 Fe1 -60.0(2) . . . . ?
C19 Fe1 C20 C16 -119.4(3) . . . . ?
C12 Fe1 C20 C16 -158.3(3) . . . . ?
C18 Fe1 C20 C16 -81.5(2) . . . . ?
C11 Fe1 C20 C16 163.62(18) . . . . ?
C13 Fe1 C20 C16 39.8(5) . . . . ?
C14 Fe1 C20 C16 77.4(2) . . . . ?
C15 Fe1 C20 C16 119.7(2) . . . . ?
C17 Fe1 C20 C16 -37.65(19) . . . . ?
C12 Fe1 C20 C19 -38.9(4) . . . . ?
C18 Fe1 C20 C19 37.83(19) . . . . ?
C11 Fe1 C20 C19 -77.0(2) . . . . ?
C13 Fe1 C20 C19 159.2(4) . . . . ?
C14 Fe1 C20 C19 -163.26(19) . . . . ?
C16 Fe1 C20 C19 119.4(3) . . . . ?
C15 Fe1 C20 C19 -120.9(2) . . . . ?
C17 Fe1 C20 C19 81.7(2) . . . . ?
C39 Fe2 C33 C34 90.6(3) . . . . ?
C40 Fe2 C33 C34 135.0(2) . . . . ?
C38 Fe2 C33 C34 55.1(4) . . . . ?
C35 Fe2 C33 C34 -38.2(2) . . . . ?
C32 Fe2 C33 C34 -118.9(4) . . . . ?
C36 Fe2 C33 C34 173.8(2) . . . . ?
C31 Fe2 C33 C34 -81.7(3) . . . . ?
C34 Fe2 C33 C32 118.9(4) . . . . ?
C39 Fe2 C33 C32 -150.5(2) . . . . ?
C40 Fe2 C33 C32 -106.1(3) . . . . ?
C38 Fe2 C33 C32 174.0(3) . . . . ?
C35 Fe2 C33 C32 80.7(3) . . . . ?
C36 Fe2 C33 C32 -67.3(3) . . . . ?
C31 Fe2 C33 C32 37.3(3) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
Fe2 C33 C34 C35 60.4(3) . . . . ?
C32 C33 C34 Fe2 -60.6(3) . . . . ?
C39 Fe2 C34 C33 -106.0(2) . . . . ?
C40 Fe2 C34 C33 -65.7(3) . . . . ?
C38 Fe2 C34 C33 -150.0(2) . . . . ?
C35 Fe2 C34 C33 118.5(4) . . . . ?
C32 Fe2 C34 C33 37.7(3) . . . . ?
C37 Fe2 C34 C33 175.0(2) . . . . ?
C31 Fe2 C34 C33 80.8(3) . . . . ?
C33 Fe2 C34 C35 -118.5(4) . . . . ?
C39 Fe2 C34 C35 135.5(2) . . . . ?
C40 Fe2 C34 C35 175.8(2) . . . . ?
C38 Fe2 C34 C35 91.4(3) . . . . ?
C32 Fe2 C34 C35 -80.9(3) . . . . ?
C37 Fe2 C34 C35 56.4(4) . . . . ?
C31 Fe2 C34 C35 -37.7(3) . . . . ?
C33 C34 C35 C31 0.4(4) . . . . ?
Fe2 C34 C35 C31 60.5(2) . . . . ?
C33 C34 C35 Fe2 -60.1(3) . . . . ?
C34 Fe2 C35 C31 -118.4(4) . . . . ?
C33 Fe2 C35 C31 -80.5(3) . . . . ?
C39 Fe2 C35 C31 176.0(2) . . . . ?
C38 Fe2 C35 C31 135.2(3) . . . . ?
C32 Fe2 C35 C31 -36.9(3) . . . . ?
C37 Fe2 C35 C31 91.8(3) . . . . ?
C36 Fe2 C35 C31 54.6(4) . . . . ?
C33 Fe2 C35 C34 37.9(3) . . . . ?
C39 Fe2 C35 C34 -65.6(3) . . . . ?
C38 Fe2 C35 C34 -106.4(3) . . . . ?
C32 Fe2 C35 C34 81.5(3) . . . . ?
C37 Fe2 C35 C34 -149.8(2) . . . . ?
C36 Fe2 C35 C34 173.0(3) . . . . ?
C31 Fe2 C35 C34 118.4(4) . . . . ?
C34 C35 C31 C32 -0.4(4) . . . . ?
Fe2 C35 C31 C32 58.9(3) . . . . ?
C34 C35 C31 Fe2 -59.3(2) . . . . ?
C34 Fe2 C31 C32 -81.6(3) . . . . ?
C33 Fe2 C31 C32 -37.7(3) . . . . ?
C40 Fe2 C31 C32 52.6(4) . . . . ?
C38 Fe2 C31 C32 173.7(2) . . . . ?
C35 Fe2 C31 C32 -120.0(4) . . . . ?
C37 Fe2 C31 C32 133.7(3) . . . . ?
C36 Fe2 C31 C32 90.0(3) . . . . ?
C34 Fe2 C31 C35 38.4(3) . . . . ?
C33 Fe2 C31 C35 82.3(3) . . . . ?
C40 Fe2 C31 C35 172.6(3) . . . . ?
C38 Fe2 C31 C35 -66.3(3) . . . . ?
C32 Fe2 C31 C35 120.0(4) . . . . ?
C37 Fe2 C31 C35 -106.3(3) . . . . ?
C36 Fe2 C31 C35 -150.0(2) . . . . ?
C35 C31 C32 C33 0.3(4) . . . . ?
Fe2 C31 C32 C33 58.9(2) . . . . ?
C35 C31 C32 Fe2 -58.6(2) . . . . ?
C34 C33 C32 C31 0.0(4) . . . . ?
Fe2 C33 C32 C31 -59.9(3) . . . . ?
C34 C33 C32 Fe2 59.9(3) . . . . ?
C34 Fe2 C32 C31 81.4(3) . . . . ?
C33 Fe2 C32 C31 119.1(4) . . . . ?
C39 Fe2 C32 C31 172.2(2) . . . . ?
C40 Fe2 C32 C31 -150.4(2) . . . . ?
C35 Fe2 C32 C31 37.1(3) . . . . ?
C37 Fe2 C32 C31 -68.3(3) . . . . ?
C36 Fe2 C32 C31 -107.0(3) . . . . ?
C34 Fe2 C32 C33 -37.8(3) . . . . ?
C39 Fe2 C32 C33 53.0(4) . . . . ?
C40 Fe2 C32 C33 90.4(3) . . . . ?
C35 Fe2 C32 C33 -82.1(3) . . . . ?
C37 Fe2 C32 C33 172.6(2) . . . . ?
C36 Fe2 C32 C33 133.9(3) . . . . ?
C31 Fe2 C32 C33 -119.1(4) . . . . ?
C34 Fe2 C38 C37 -151.3(2) . . . . ?
C33 Fe2 C38 C37 172.7(3) . . . . ?
C39 Fe2 C38 C37 119.2(3) . . . . ?
C40 Fe2 C38 C37 80.4(2) . . . . ?
C35 Fe2 C38 C37 -107.2(2) . . . . ?
C36 Fe2 C38 C37 36.76(19) . . . . ?
C31 Fe2 C38 C37 -68.4(3) . . . . ?
C34 Fe2 C38 C39 89.5(2) . . . . ?
C33 Fe2 C38 C39 53.5(3) . . . . ?
C40 Fe2 C38 C39 -38.84(17) . . . . ?
C35 Fe2 C38 C39 133.6(2) . . . . ?
C37 Fe2 C38 C39 -119.2(3) . . . . ?
C36 Fe2 C38 C39 -82.44(19) . . . . ?
C31 Fe2 C38 C39 172.4(2) . . . . ?
C39 C38 C37 C36 0.5(3) . . . . ?
Fe2 C38 C37 C36 -58.7(2) . . . . ?
C39 C38 C37 Fe2 59.2(2) . . . . ?
C34 Fe2 C37 C38 53.2(3) . . . . ?
C39 Fe2 C37 C38 -38.16(18) . . . . ?
C40 Fe2 C37 C38 -83.03(19) . . . . ?
C35 Fe2 C37 C38 90.6(2) . . . . ?
C32 Fe2 C37 C38 173.5(2) . . . . ?
C36 Fe2 C37 C38 -120.6(3) . . . . ?
C31 Fe2 C37 C38 134.0(2) . . . . ?
C34 Fe2 C37 C36 173.8(2) . . . . ?
C39 Fe2 C37 C36 82.45(19) . . . . ?
C40 Fe2 C37 C36 37.59(17) . . . . ?
C38 Fe2 C37 C36 120.6(3) . . . . ?
C35 Fe2 C37 C36 -148.8(2) . . . . ?
C32 Fe2 C37 C36 -65.9(3) . . . . ?
C31 Fe2 C37 C36 -105.4(2) . . . . ?
C38 C37 C36 C40 -0.4(3) . . . . ?
Fe2 C37 C36 C40 -58.7(2) . . . . ?
C38 C37 C36 Fe2 58.3(2) . . . . ?
C33 Fe2 C36 C37 174.5(2) . . . . ?
C39 Fe2 C36 C37 -81.13(19) . . . . ?
C40 Fe2 C36 C37 -119.4(3) . . . . ?
C38 Fe2 C36 C37 -36.75(18) . . . . ?
C35 Fe2 C36 C37 57.1(3) . . . . ?
C32 Fe2 C36 C37 135.3(2) . . . . ?
C31 Fe2 C36 C37 92.6(2) . . . . ?
C33 Fe2 C36 C40 -66.1(3) . . . . ?
C39 Fe2 C36 C40 38.26(18) . . . . ?
C38 Fe2 C36 C40 82.64(19) . . . . ?
C35 Fe2 C36 C40 176.4(3) . . . . ?
C32 Fe2 C36 C40 -105.3(2) . . . . ?
C37 Fe2 C36 C40 119.4(3) . . . . ?
C31 Fe2 C36 C40 -148.0(2) . . . . ?
C37 C36 C40 C39 0.1(3) . . . . ?
Fe2 C36 C40 C39 -59.10(19) . . . . ?
C37 C36 C40 Fe2 59.2(2) . . . . ?
C34 Fe2 C40 C36 173.2(2) . . . . ?
C33 Fe2 C40 C36 134.7(2) . . . . ?
C39 Fe2 C40 C36 -119.3(3) . . . . ?
C38 Fe2 C40 C36 -80.8(2) . . . . ?
C32 Fe2 C40 C36 91.6(2) . . . . ?
C37 Fe2 C40 C36 -37.39(19) . . . . ?
C31 Fe2 C40 C36 57.7(3) . . . . ?
C34 Fe2 C40 C39 -67.5(3) . . . . ?
C33 Fe2 C40 C39 -106.0(2) . . . . ?
C38 Fe2 C40 C39 38.55(17) . . . . ?
C32 Fe2 C40 C39 -149.05(19) . . . . ?
C37 Fe2 C40 C39 81.93(18) . . . . ?
C36 Fe2 C40 C39 119.3(3) . . . . ?
C31 Fe2 C40 C39 177.0(3) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
Fe2 C38 C39 C40 59.64(19) . . . . ?
C37 C38 C39 C41 -178.8(3) . . . . ?
Fe2 C38 C39 C41 -118.8(3) . . . . ?
C37 C38 C39 Fe2 -60.0(2) . . . . ?
C36 C40 C39 C38 0.2(3) . . . . ?
Fe2 C40 C39 C38 -59.80(19) . . . . ?
C36 C40 C39 C41 178.6(3) . . . . ?
Fe2 C40 C39 C41 118.7(3) . . . . ?
C36 C40 C39 Fe2 60.0(2) . . . . ?
C34 Fe2 C39 C38 -107.9(2) . . . . ?
C33 Fe2 C39 C38 -151.0(2) . . . . ?
C40 Fe2 C39 C38 118.0(2) . . . . ?
C35 Fe2 C39 C38 -69.0(3) . . . . ?
C32 Fe2 C39 C38 174.4(3) . . . . ?
C37 Fe2 C39 C38 37.31(18) . . . . ?
C36 Fe2 C39 C38 80.64(19) . . . . ?
C34 Fe2 C39 C40 134.2(2) . . . . ?
C33 Fe2 C39 C40 91.0(2) . . . . ?
C38 Fe2 C39 C40 -118.0(2) . . . . ?
C35 Fe2 C39 C40 173.1(2) . . . . ?
C32 Fe2 C39 C40 56.5(3) . . . . ?
C37 Fe2 C39 C40 -80.66(19) . . . . ?
C36 Fe2 C39 C40 -37.32(18) . . . . ?
C34 Fe2 C39 C41 14.1(3) . . . . ?
C33 Fe2 C39 C41 -29.0(3) . . . . ?
C40 Fe2 C39 C41 -120.0(3) . . . . ?
C38 Fe2 C39 C41 122.0(3) . . . . ?
C35 Fe2 C39 C41 53.0(3) . . . . ?
C32 Fe2 C39 C41 -63.6(4) . . . . ?
C37 Fe2 C39 C41 159.3(3) . . . . ?
C36 Fe2 C39 C41 -157.4(3) . . . . ?
C38 C39 C41 O31 167.2(3) . . . . ?
C40 C39 C41 O31 -11.0(4) . . . . ?
Fe2 C39 C41 O31 77.4(3) . . . . ?
C38 C39 C41 C42 -15.0(4) . . . . ?
C40 C39 C41 C42 166.8(3) . . . . ?
Fe2 C39 C41 C42 -104.8(3) . . . . ?
O31 C41 C42 C43 7.1(4) . . . . ?
C39 C41 C42 C43 -170.6(3) . . . . ?
C41 C42 C43 N31 -4.9(4) . . . . ?
C41 C42 C43 C44 174.3(3) . . . . ?
C42 C43 N31 C45 169.1(3) . . . . ?
C44 C43 N31 C45 -10.2(4) . . . . ?
C43 N31 C45 C46 117.5(3) . . . . ?
C43 N31 C45 C50 -65.9(4) . . . . ?
C50 C45 C46 C47 0.8(5) . . . . ?
N31 C45 C46 C47 177.4(3) . . . . ?
C45 C46 C47 C48 0.0(5) . . . . ?
C46 C47 C48 C49 -1.1(5) . . . . ?
C47 C48 C49 C50 1.3(5) . . . . ?
C48 C49 C50 O32 179.4(3) . . . . ?
C48 C49 C50 C45 -0.4(5) . . . . ?
C46 C45 C50 O32 179.5(3) . . . . ?
N31 C45 C50 O32 2.8(4) . . . . ?
C46 C45 C50 C49 -0.6(5) . . . . ?
N31 C45 C50 C49 -177.3(3) . . . . ?
C65A Fe3 C61A C62A -120.5(8) . . . . ?
C62B Fe3 C61A C62A -21.2(4) . . . . ?
C63B Fe3 C61A C62A -63.2(5) . . . . ?
C70 Fe3 C61A C62A 59.1(6) . . . . ?
C69 Fe3 C61A C62A 13.6(13) . . . . ?
C68 Fe3 C61A C62A -172.1(4) . . . . ?
C67 Fe3 C61A C62A 146.8(4) . . . . ?
C66 Fe3 C61A C62A 102.7(5) . . . . ?
C65B Fe3 C61A C62A -152.6(9) . . . . ?
C64B Fe3 C61A C62A -110.6(6) . . . . ?
C64A Fe3 C61A C62A -80.0(5) . . . . ?
C62B Fe3 C61A C65A 99.3(6) . . . . ?
C63B Fe3 C61A C65A 57.3(5) . . . . ?
C70 Fe3 C61A C65A 179.6(4) . . . . ?
C69 Fe3 C61A C65A 134.1(8) . . . . ?
C68 Fe3 C61A C65A -51.7(9) . . . . ?
C67 Fe3 C61A C65A -92.7(5) . . . . ?
C66 Fe3 C61A C65A -136.9(5) . . . . ?
C65B Fe3 C61A C65A -32.1(6) . . . . ?
C64B Fe3 C61A C65A 9.8(5) . . . . ?
C64A Fe3 C61A C65A 40.5(5) . . . . ?
C65A C61A C62A C63A 1.0(9) . . . . ?
Fe3 C61A C62A C63A 60.4(5) . . . . ?
C65A C61A C62A Fe3 -59.4(6) . . . . ?
C65A Fe3 C62A C63A -75.3(5) . . . . ?
C62B Fe3 C62A C63A -11.7(13) . . . . ?
C61A Fe3 C62A C63A -114.6(7) . . . . ?
C63B Fe3 C62A C63A -21.4(5) . . . . ?
C70 Fe3 C62A C63A 108.7(4) . . . . ?
C69 Fe3 C62A C63A 69.9(5) . . . . ?
C68 Fe3 C62A C63A 51.1(11) . . . . ?
C67 Fe3 C62A C63A -179.5(4) . . . . ?
C66 Fe3 C62A C63A 150.7(4) . . . . ?
C65B Fe3 C62A C63A -100.2(5) . . . . ?
C64B Fe3 C62A C63A -59.1(5) . . . . ?
C64A Fe3 C62A C63A -31.0(5) . . . . ?
C65A Fe3 C62A C61A 39.3(5) . . . . ?
C62B Fe3 C62A C61A 102.9(15) . . . . ?
C63B Fe3 C62A C61A 93.2(6) . . . . ?
C70 Fe3 C62A C61A -136.7(4) . . . . ?
C69 Fe3 C62A C61A -175.5(4) . . . . ?
C68 Fe3 C62A C61A 165.7(7) . . . . ?
C67 Fe3 C62A C61A -64.9(7) . . . . ?
C66 Fe3 C62A C61A -94.7(5) . . . . ?
C65B Fe3 C62A C61A 14.4(5) . . . . ?
C64B Fe3 C62A C61A 55.5(5) . . . . ?
C64A Fe3 C62A C61A 83.6(5) . . . . ?
C61A C62A C63A C64A -1.3(9) . . . . ?
Fe3 C62A C63A C64A 55.9(5) . . . . ?
C61A C62A C63A Fe3 -57.3(6) . . . . ?
C65A Fe3 C63A C62A 88.4(5) . . . . ?
C62B Fe3 C63A C62A 7.7(8) . . . . ?
C61A Fe3 C63A C62A 39.7(5) . . . . ?
C63B Fe3 C63A C62A 128.7(10) . . . . ?
C70 Fe3 C63A C62A -84.1(5) . . . . ?
C69 Fe3 C63A C62A -127.4(4) . . . . ?
C68 Fe3 C63A C62A -165.4(4) . . . . ?
C66 Fe3 C63A C62A -49.8(6) . . . . ?
C65B Fe3 C63A C62A 67.2(5) . . . . ?
C64B Fe3 C63A C62A 108.1(5) . . . . ?
C64A Fe3 C63A C62A 129.7(7) . . . . ?
C65A Fe3 C63A C64A -41.4(5) . . . . ?
C62B Fe3 C63A C64A -122.0(10) . . . . ?
C61A Fe3 C63A C64A -90.1(5) . . . . ?
C63B Fe3 C63A C64A -1.0(9) . . . . ?
C70 Fe3 C63A C64A 146.2(4) . . . . ?
C69 Fe3 C63A C64A 102.9(4) . . . . ?
C68 Fe3 C63A C64A 64.9(5) . . . . ?
C66 Fe3 C63A C64A -179.5(4) . . . . ?
C65B Fe3 C63A C64A -62.5(5) . . . . ?
C64B Fe3 C63A C64A -21.7(4) . . . . ?
C62A C63A C64A C65A 1.1(8) . . . . ?
Fe3 C63A C64A C65A 58.3(5) . . . . ?
C62A C63A C64A Fe3 -57.3(6) . . . . ?
C65A Fe3 C64A C63A 114.6(6) . . . . ?
C62B Fe3 C64A C63A 24.3(4) . . . . ?
C61A Fe3 C64A C63A 71.9(5) . . . . ?
C63B Fe3 C64A C63A 1.3(12) . . . . ?
C70 Fe3 C64A C63A -54.5(6) . . . . ?
C69 Fe3 C64A C63A -91.3(4) . . . . ?
C68 Fe3 C64A C63A -135.2(4) . . . . ?
C67 Fe3 C64A C63A -172.7(4) . . . . ?
C65B Fe3 C64A C63A 103.8(5) . . . . ?
C64B Fe3 C64A C63A 137.5(8) . . . . ?
C62B Fe3 C64A C65A -90.3(5) . . . . ?
C61A Fe3 C64A C65A -42.7(5) . . . . ?
C63B Fe3 C64A C65A -113.2(14) . . . . ?
C70 Fe3 C64A C65A -169.1(4) . . . . ?
C69 Fe3 C64A C65A 154.2(4) . . . . ?
C68 Fe3 C64A C65A 110.2(4) . . . . ?
C67 Fe3 C64A C65A 72.8(5) . . . . ?
C65B Fe3 C64A C65A -10.8(4) . . . . ?
C64B Fe3 C64A C65A 23.0(5) . . . . ?
C63A C64A C65A C61A -0.3(8) . . . . ?
Fe3 C64A C65A C61A 61.9(5) . . . . ?
C63A C64A C65A Fe3 -62.2(5) . . . . ?
C62A C61A C65A C64A -0.5(10) . . . . ?
Fe3 C61A C65A C64A -65.1(5) . . . . ?
C62A C61A C65A Fe3 64.7(7) . . . . ?
C62B Fe3 C65A C64A 63.7(5) . . . . ?
C61A Fe3 C65A C64A 113.4(7) . . . . ?
C63B Fe3 C65A C64A 19.6(4) . . . . ?
C69 Fe3 C65A C64A -46.3(7) . . . . ?
C68 Fe3 C65A C64A -89.0(5) . . . . ?
C67 Fe3 C65A C64A -134.4(4) . . . . ?
C66 Fe3 C65A C64A -176.8(3) . . . . ?
C65B Fe3 C65A C64A 155.1(10) . . . . ?
C64B Fe3 C65A C64A -37.9(11) . . . . ?
C62B Fe3 C65A C61A -49.7(5) . . . . ?
C63B Fe3 C65A C61A -93.9(6) . . . . ?
C69 Fe3 C65A C61A -159.7(5) . . . . ?
C68 Fe3 C65A C61A 157.6(5) . . . . ?
C67 Fe3 C65A C61A 112.2(5) . . . . ?
C66 Fe3 C65A C61A 69.8(6) . . . . ?
C65B Fe3 C65A C61A 41.6(8) . . . . ?
C64B Fe3 C65A C61A -151.3(15) . . . . ?
C64A Fe3 C65A C61A -113.4(7) . . . . ?
C65A Fe3 C61B C65B 24.8(4) . . . . ?
C62B Fe3 C61B C65B 112.8(6) . . . . ?
C61A Fe3 C61B C65B 18(2) . . . . ?
C63B Fe3 C61B C65B 78.8(5) . . . . ?
C70 Fe3 C61B C65B -155.3(4) . . . . ?
C69 Fe3 C61B C65B 175.8(5) . . . . ?
C68 Fe3 C61B C65B -50.0(9) . . . . ?
C67 Fe3 C61B C65B -74.3(5) . . . . ?
C66 Fe3 C61B C65B -113.8(4) . . . . ?
C64B Fe3 C61B C65B 34.3(5) . . . . ?
C64A Fe3 C61B C65B 63.7(5) . . . . ?
C65A Fe3 C61B C62B -88.0(5) . . . . ?
C61A Fe3 C61B C62B -94(3) . . . . ?
C63B Fe3 C61B C62B -34.0(4) . . . . ?
C70 Fe3 C61B C62B 91.9(4) . . . . ?
C69 Fe3 C61B C62B 63.0(7) . . . . ?
C68 Fe3 C61B C62B -162.7(6) . . . . ?
C67 Fe3 C61B C62B 172.9(4) . . . . ?
C66 Fe3 C61B C62B 133.4(4) . . . . ?
C65B Fe3 C61B C62B -112.8(6) . . . . ?
C64B Fe3 C61B C62B -78.5(5) . . . . ?
C64A Fe3 C61B C62B -49.0(5) . . . . ?
C65B C61B C62B C63B -1.6(9) . . . . ?
Fe3 C61B C62B C63B 59.4(6) . . . . ?
C65B C61B C62B Fe3 -61.0(5) . . . . ?
C65A Fe3 C62B C63B -57.3(5) . . . . ?
C61A Fe3 C62B C63B -106.6(6) . . . . ?
C70 Fe3 C62B C63B 128.5(5) . . . . ?
C69 Fe3 C62B C63B 84.0(5) . . . . ?
C68 Fe3 C62B C63B 43.1(9) . . . . ?
C67 Fe3 C62B C63B -145.1(7) . . . . ?
C66 Fe3 C62B C63B 171.8(4) . . . . ?
C65B Fe3 C62B C63B -82.8(5) . . . . ?
C64B Fe3 C62B C63B -38.4(5) . . . . ?
C64A Fe3 C62B C63B -9.9(6) . . . . ?
C65A Fe3 C62B C61B 66.3(5) . . . . ?
C61A Fe3 C62B C61B 17.0(4) . . . . ?
C63B Fe3 C62B C61B 123.5(7) . . . . ?
C70 Fe3 C62B C61B -107.9(4) . . . . ?
C69 Fe3 C62B C61B -152.5(3) . . . . ?
C68 Fe3 C62B C61B 166.6(4) . . . . ?
C67 Fe3 C62B C61B -21.6(11) . . . . ?
C66 Fe3 C62B C61B -64.7(5) . . . . ?
C65B Fe3 C62B C61B 40.8(4) . . . . ?
C64B Fe3 C62B C61B 85.1(5) . . . . ?
C64A Fe3 C62B C61B 113.6(6) . . . . ?
C61B C62B C63B C64B 0.7(10) . . . . ?
Fe3 C62B C63B C64B 61.4(5) . . . . ?
C61B C62B C63B Fe3 -60.7(6) . . . . ?
C65A Fe3 C63B C62B 97.2(6) . . . . ?
C61A Fe3 C63B C62B 47.5(5) . . . . ?
C70 Fe3 C63B C62B -73.1(6) . . . . ?
C69 Fe3 C63B C62B -116.1(5) . . . . ?
C68 Fe3 C63B C62B -160.8(4) . . . . ?
C67 Fe3 C63B C62B 159.1(5) . . . . ?
C66 Fe3 C63B C62B -28.4(13) . . . . ?
C65B Fe3 C63B C62B 79.8(5) . . . . ?
C64B Fe3 C63B C62B 120.0(7) . . . . ?
C64A Fe3 C63B C62B 150.1(16) . . . . ?
C65A Fe3 C63B C64B -22.8(3) . . . . ?
C62B Fe3 C63B C64B -120.0(7) . . . . ?
C61A Fe3 C63B C64B -72.5(5) . . . . ?
C70 Fe3 C63B C64B 166.8(3) . . . . ?
C69 Fe3 C63B C64B 123.9(4) . . . . ?
C68 Fe3 C63B C64B 79.2(4) . . . . ?
C67 Fe3 C63B C64B 39.1(7) . . . . ?
C66 Fe3 C63B C64B -148.5(9) . . . . ?
C65B Fe3 C63B C64B -40.2(4) . . . . ?
C64A Fe3 C63B C64B 30.1(12) . . . . ?
C62B C63B C64B C65B 0.5(8) . . . . ?
Fe3 C63B C64B C65B 60.9(4) . . . . ?
C62B C63B C64B Fe3 -60.3(5) . . . . ?
C65A Fe3 C64B C65B -7.8(11) . . . . ?
C62B Fe3 C64B C65B -78.4(5) . . . . ?
C61A Fe3 C64B C65B -30.3(5) . . . . ?
C63B Fe3 C64B C65B -114.2(6) . . . . ?
C70 Fe3 C64B C65B -169.5(9) . . . . ?
C69 Fe3 C64B C65B 166.2(4) . . . . ?
C68 Fe3 C64B C65B 126.7(4) . . . . ?
C67 Fe3 C64B C65B 84.2(4) . . . . ?
C66 Fe3 C64B C65B 52.0(7) . . . . ?
C64A Fe3 C64B C65B -130.9(8) . . . . ?
C65A Fe3 C64B C63B 106.4(13) . . . . ?
C62B Fe3 C64B C63B 35.8(4) . . . . ?
C61A Fe3 C64B C63B 83.9(5) . . . . ?
C70 Fe3 C64B C63B -55.3(13) . . . . ?
C69 Fe3 C64B C63B -79.6(5) . . . . ?
C68 Fe3 C64B C63B -119.1(4) . . . . ?
C66 Fe3 C64B C63B 166.2(4) . . . . ?
C65B Fe3 C64B C63B 114.2(6) . . . . ?
C64A Fe3 C64B C63B -16.7(6) . . . . ?
C62B C61B C65B C64B 2.0(8) . . . . ?
Fe3 C61B C65B C64B -56.4(5) . . . . ?
C62B C61B C65B Fe3 58.4(5) . . . . ?
C63B C64B C65B C61B -1.6(7) . . . . ?
Fe3 C64B C65B C61B 56.9(5) . . . . ?
C63B C64B C65B Fe3 -58.5(4) . . . . ?
C65A Fe3 C65B C61B -119.5(10) . . . . ?
C62B Fe3 C65B C61B -41.9(5) . . . . ?
C61A Fe3 C65B C61B -7.4(9) . . . . ?
C63B Fe3 C65B C61B -84.4(5) . . . . ?
C70 Fe3 C65B C61B 49.9(7) . . . . ?
C69 Fe3 C65B C61B -172.8(8) . . . . ?
C68 Fe3 C65B C61B 162.4(4) . . . . ?
C67 Fe3 C65B C61B 123.1(5) . . . . ?
C66 Fe3 C65B C61B 81.3(5) . . . . ?
C64B Fe3 C65B C61B -125.6(7) . . . . ?
C64A Fe3 C65B C61B -101.4(5) . . . . ?
C65A Fe3 C65B C64B 6.0(8) . . . . ?
C62B Fe3 C65B C64B 83.6(5) . . . . ?
C61A Fe3 C65B C64B 118.1(9) . . . . ?
C63B Fe3 C65B C64B 41.2(5) . . . . ?
C70 Fe3 C65B C64B 175.5(4) . . . . ?
C69 Fe3 C65B C64B -47.2(11) . . . . ?
C68 Fe3 C65B C64B -72.1(5) . . . . ?
C67 Fe3 C65B C64B -111.4(4) . . . . ?
C66 Fe3 C65B C64B -153.2(4) . . . . ?
C64A Fe3 C65B C64B 24.2(4) . . . . ?
C62B Fe3 C70 C69 -115.8(3) . . . . ?
C61A Fe3 C70 C69 -162.9(4) . . . . ?
C63B Fe3 C70 C69 -75.6(3) . . . . ?
C68 Fe3 C70 C69 38.11(18) . . . . ?
C67 Fe3 C70 C69 81.80(19) . . . . ?
C66 Fe3 C70 C69 119.0(3) . . . . ?
C65B Fe3 C70 C69 164.7(5) . . . . ?
C64B Fe3 C70 C69 -29.5(12) . . . . ?
C64A Fe3 C70 C69 -58.1(4) . . . . ?
C62B Fe3 C70 C66 125.2(3) . . . . ?
C61A Fe3 C70 C66 78.1(4) . . . . ?
C63B Fe3 C70 C66 165.4(3) . . . . ?
C69 Fe3 C70 C66 -119.0(3) . . . . ?
C68 Fe3 C70 C66 -80.9(2) . . . . ?
C67 Fe3 C70 C66 -37.23(19) . . . . ?
C65B Fe3 C70 C66 45.7(5) . . . . ?
C64B Fe3 C70 C66 -148.5(11) . . . . ?
C64A Fe3 C70 C66 -177.1(3) . . . . ?
C69 C70 C66 C67 -0.6(3) . . . . ?
Fe3 C70 C66 C67 59.1(2) . . . . ?
C69 C70 C66 Fe3 -59.6(2) . . . . ?
C65A Fe3 C66 C67 71.1(4) . . . . ?
C62B Fe3 C66 C67 162.7(3) . . . . ?
C61A Fe3 C66 C67 115.1(3) . . . . ?
C63B Fe3 C66 C67 -174.7(10) . . . . ?
C70 Fe3 C66 C67 -119.6(3) . . . . ?
C69 Fe3 C66 C67 -81.7(2) . . . . ?
C68 Fe3 C66 C67 -37.52(19) . . . . ?
C65B Fe3 C66 C67 83.0(3) . . . . ?
C64B Fe3 C66 C67 48.0(5) . . . . ?
C65A Fe3 C66 C70 -169.3(3) . . . . ?
C62B Fe3 C66 C70 -77.6(4) . . . . ?
C61A Fe3 C66 C70 -125.2(3) . . . . ?
C63B Fe3 C66 C70 -55.1(10) . . . . ?
C69 Fe3 C66 C70 37.92(18) . . . . ?
C68 Fe3 C66 C70 82.12(19) . . . . ?
C67 Fe3 C66 C70 119.6(3) . . . . ?
C65B Fe3 C66 C70 -157.3(3) . . . . ?
C64B Fe3 C66 C70 167.6(4) . . . . ?
C70 C66 C67 C68 0.7(4) . . . . ?
Fe3 C66 C67 C68 59.2(2) . . . . ?
C70 C66 C67 Fe3 -58.5(2) . . . . ?
C65A Fe3 C67 C66 -135.3(3) . . . . ?
C62B Fe3 C67 C66 -55.3(9) . . . . ?
C61A Fe3 C67 C66 -86.1(3) . . . . ?
C63B Fe3 C67 C66 177.3(5) . . . . ?
C70 Fe3 C67 C66 37.59(18) . . . . ?
C69 Fe3 C67 C66 81.67(19) . . . . ?
C68 Fe3 C67 C66 119.5(3) . . . . ?
C65B Fe3 C67 C66 -112.6(3) . . . . ?
C64B Fe3 C67 C66 -155.0(3) . . . . ?
C64A Fe3 C67 C66 -179.1(4) . . . . ?
C65A Fe3 C67 C68 105.2(3) . . . . ?
C62B Fe3 C67 C68 -174.8(8) . . . . ?
C61A Fe3 C67 C68 154.4(3) . . . . ?
C63B Fe3 C67 C68 57.8(6) . . . . ?
C70 Fe3 C67 C68 -81.9(2) . . . . ?
C69 Fe3 C67 C68 -37.84(19) . . . . ?
C66 Fe3 C67 C68 -119.5(3) . . . . ?
C65B Fe3 C67 C68 127.9(3) . . . . ?
C64B Fe3 C67 C68 85.5(3) . . . . ?
C64A Fe3 C67 C68 61.4(4) . . . . ?
C66 C67 C68 C69 -0.5(4) . . . . ?
Fe3 C67 C68 C69 58.9(2) . . . . ?
C66 C67 C68 Fe3 -59.4(2) . . . . ?
C65A Fe3 C68 C67 -96.0(3) . . . . ?
C62B Fe3 C68 C67 176.4(5) . . . . ?
C61A Fe3 C68 C67 -58.3(6) . . . . ?
C63B Fe3 C68 C67 -153.4(3) . . . . ?
C70 Fe3 C68 C67 81.3(2) . . . . ?
C69 Fe3 C68 C67 119.4(3) . . . . ?
C66 Fe3 C68 C67 37.4(2) . . . . ?
C65B Fe3 C68 C67 -70.0(3) . . . . ?
C64B Fe3 C68 C67 -110.4(3) . . . . ?
C64A Fe3 C68 C67 -140.5(3) . . . . ?
C65A Fe3 C68 C69 144.6(3) . . . . ?
C62B Fe3 C68 C69 57.1(6) . . . . ?
C61A Fe3 C68 C69 -177.6(6) . . . . ?
C63B Fe3 C68 C69 87.3(3) . . . . ?
C70 Fe3 C68 C69 -38.05(17) . . . . ?
C67 Fe3 C68 C69 -119.4(3) . . . . ?
C66 Fe3 C68 C69 -82.00(19) . . . . ?
C65B Fe3 C68 C69 170.6(3) . . . . ?
C64B Fe3 C68 C69 130.2(3) . . . . ?
C64A Fe3 C68 C69 100.1(3) . . . . ?
C66 C70 C69 C68 0.2(3) . . . . ?
Fe3 C70 C69 C68 -59.8(2) . . . . ?
C66 C70 C69 C71 179.0(3) . . . . ?
Fe3 C70 C69 C71 119.0(3) . . . . ?
C66 C70 C69 Fe3 60.0(2) . . . . ?
C67 C68 C69 C70 0.2(3) . . . . ?
Fe3 C68 C69 C70 59.6(2) . . . . ?
C67 C68 C69 C71 -178.6(3) . . . . ?
Fe3 C68 C69 C71 -119.2(3) . . . . ?
C67 C68 C69 Fe3 -59.4(2) . . . . ?
C65A Fe3 C69 C70 175.7(4) . . . . ?
C62B Fe3 C69 C70 85.5(3) . . . . ?
C61A Fe3 C69 C70 57.5(10) . . . . ?
C63B Fe3 C69 C70 127.6(3) . . . . ?
C68 Fe3 C69 C70 -118.7(3) . . . . ?
C67 Fe3 C69 C70 -81.3(2) . . . . ?
C66 Fe3 C69 C70 -37.80(18) . . . . ?
C65B Fe3 C69 C70 -150.0(9) . . . . ?
C64B Fe3 C69 C70 172.4(3) . . . . ?
C64A Fe3 C69 C70 144.9(3) . . . . ?
C65A Fe3 C69 C68 -65.6(5) . . . . ?
C62B Fe3 C69 C68 -155.8(3) . . . . ?
C61A Fe3 C69 C68 176.2(9) . . . . ?
C63B Fe3 C69 C68 -113.6(3) . . . . ?
C70 Fe3 C69 C68 118.7(3) . . . . ?
C67 Fe3 C69 C68 37.45(19) . . . . ?
C66 Fe3 C69 C68 80.9(2) . . . . ?
C65B Fe3 C69 C68 -31.2(10) . . . . ?
C64B Fe3 C69 C68 -68.9(4) . . . . ?
C64A Fe3 C69 C68 -96.4(3) . . . . ?
C65A Fe3 C69 C71 57.2(5) . . . . ?
C62B Fe3 C69 C71 -33.0(4) . . . . ?
C61A Fe3 C69 C71 -61.0(10) . . . . ?
C63B Fe3 C69 C71 9.1(4) . . . . ?
C70 Fe3 C69 C71 -118.5(3) . . . . ?
C68 Fe3 C69 C71 122.8(3) . . . . ?
C67 Fe3 C69 C71 160.2(3) . . . . ?
C66 Fe3 C69 C71 -156.3(3) . . . . ?
C65B Fe3 C69 C71 91.5(9) . . . . ?
C64B Fe3 C69 C71 53.9(4) . . . . ?
C64A Fe3 C69 C71 26.4(4) . . . . ?
C70 C69 C71 O61 -5.4(4) . . . . ?
C68 C69 C71 O61 173.1(3) . . . . ?
Fe3 C69 C71 O61 82.4(3) . . . . ?
C70 C69 C71 C72 174.2(3) . . . . ?
C68 C69 C71 C72 -7.3(4) . . . . ?
Fe3 C69 C71 C72 -98.0(3) . . . . ?
O61 C71 C72 C73 -3.5(5) . . . . ?
C69 C71 C72 C73 177.0(3) . . . . ?
C71 C72 C73 N61 0.2(4) . . . . ?
C71 C72 C73 C74 -176.9(3) . . . . ?
C72 C73 N61 C75 -176.1(3) . . . . ?
C74 C73 N61 C75 1.0(4) . . . . ?
C73 N61 C75 C80 147.5(3) . . . . ?
C73 N61 C75 C76 -36.9(5) . . . . ?
C80 C75 C76 C77 -2.7(4) . . . . ?
N61 C75 C76 C77 -178.2(3) . . . . ?
C75 C76 C77 C78 0.3(5) . . . . ?
C76 C77 C78 C79 1.4(5) . . . . ?
C77 C78 C79 C80 -0.6(5) . . . . ?
C76 C75 C80 O62 -177.3(3) . . . . ?
N61 C75 C80 O62 -1.4(4) . . . . ?
C76 C75 C80 C79 3.5(4) . . . . ?
N61 C75 C80 C79 179.3(3) . . . . ?
C78 C79 C80 O62 179.0(3) . . . . ?
C78 C79 C80 C75 -1.8(4) . . . . ?
####################################################################### 
# 
# 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_NN116
_database_code_depnum_ccdc_archive 'CCDC 1058276'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C22 H20 N2 Ni O3)'
_chemical_formula_sum            'C44 H40 N4 Ni2 O6'
_chemical_formula_weight         838.22
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.2819(2)
_cell_length_b                   21.2966(6)
_cell_length_c                   23.7759(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3687.16(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7534
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.37
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  0.937


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_number            32926
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             8401
_reflns_number_gt                7087
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0317P)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    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8401
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(9)
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.06

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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
Ni1 Ni 0.01233(4) 0.090508(13) 0.449477(11) 0.01789(8) Uani 1 1 d . . .
C17 C -0.1049(4) -0.14207(12) 0.74952(10) 0.0270(6) Uani 1 1 d . . .
H17A H -0.0247 -0.1056 0.755 0.041 Uiso 1 1 calc R . .
H17B H -0.0869 -0.1718 0.7805 0.041 Uiso 1 1 calc R . .
H17C H -0.2332 -0.1283 0.7488 0.041 Uiso 1 1 calc R . .
O3 O -0.0608(2) -0.17198(7) 0.69741(7) 0.0247(4) Uani 1 1 d . . .
C14 C -0.0484(3) -0.13381(11) 0.65084(9) 0.0182(5) Uani 1 1 d . . .
C13 C 0.0314(3) -0.16157(11) 0.60363(9) 0.0205(5) Uani 1 1 d . . .
H13 H 0.0748 -0.2036 0.6054 0.025 Uiso 1 1 calc R . .
C12 C 0.0470(3) -0.12786(11) 0.55459(10) 0.0197(5) Uani 1 1 d . . .
H12 H 0.1025 -0.147 0.5228 0.024 Uiso 1 1 calc R . .
C11 C -0.0170(3) -0.06583(10) 0.55021(9) 0.0174(5) Uani 1 1 d . . .
C16 C -0.0953(3) -0.03917(11) 0.59795(10) 0.0200(6) Uani 1 1 d . . .
H16 H -0.1392 0.0028 0.5962 0.024 Uiso 1 1 calc R . .
C15 C -0.1112(3) -0.07218(11) 0.64820(10) 0.0202(6) Uani 1 1 d . . .
H15 H -0.1644 -0.0529 0.6803 0.024 Uiso 1 1 calc R . .
C10 C 0.0042(4) -0.02878(10) 0.49731(9) 0.0173(5) Uani 1 1 d . . .
O2 O -0.0269(2) 0.03093(7) 0.50325(6) 0.0209(4) Uani 1 1 d . . .
C9 C 0.0547(3) -0.05611(11) 0.44693(10) 0.0195(5) Uani 1 1 d . . .
H9 H 0.0743 -0.1002 0.4475 0.023 Uiso 1 1 calc R . .
C7 C 0.0802(3) -0.02603(11) 0.39519(10) 0.0169(5) Uani 1 1 d . . .
C8 C 0.1452(3) -0.06779(11) 0.34760(10) 0.0213(6) Uani 1 1 d . . .
H8A H 0.0417 -0.0773 0.3227 0.032 Uiso 1 1 calc R . .
H8B H 0.1945 -0.107 0.3631 0.032 Uiso 1 1 calc R . .
H8C H 0.2413 -0.0461 0.3263 0.032 Uiso 1 1 calc R . .
N1 N 0.0543(3) 0.03579(9) 0.38877(8) 0.0185(5) Uani 1 1 d . . .
C2 C 0.0744(3) 0.07036(11) 0.33773(10) 0.0181(5) Uani 1 1 d . . .
C3 C 0.0807(3) 0.04985(11) 0.28172(10) 0.0220(6) Uani 1 1 d . . .
H3 H 0.0655 0.0066 0.2733 0.026 Uiso 1 1 calc R . .
C4 C 0.1092(3) 0.09290(12) 0.23833(10) 0.0237(6) Uani 1 1 d . . .
H4 H 0.1139 0.0784 0.2006 0.028 Uiso 1 1 calc R . .
C5 C 0.1306(3) 0.15618(12) 0.24938(10) 0.0239(6) Uani 1 1 d . . .
H5 H 0.1555 0.1847 0.2196 0.029 Uiso 1 1 calc R . .
C6 C 0.1154(3) 0.17790(12) 0.30450(10) 0.0227(6) Uani 1 1 d . . .
H6 H 0.1278 0.2214 0.3123 0.027 Uiso 1 1 calc R . .
C1 C 0.0820(3) 0.13563(11) 0.34823(10) 0.0196(6) Uani 1 1 d . . .
O1 O 0.0577(2) 0.15554(7) 0.40087(6) 0.0224(4) Uani 1 1 d . . .
N2 N -0.0321(3) 0.15225(8) 0.50739(7) 0.0178(5) Uani 1 1 d . . .
C18 C -0.1142(3) 0.20761(11) 0.49478(11) 0.0232(6) Uani 1 1 d . . .
H18 H -0.1493 0.2154 0.4569 0.028 Uiso 1 1 calc R . .
C19 C -0.1487(3) 0.25297(11) 0.53445(11) 0.0267(6) Uani 1 1 d . . .
H19 H -0.208 0.291 0.5241 0.032 Uiso 1 1 calc R . .
C20 C -0.0966(4) 0.24286(12) 0.58941(11) 0.0260(6) Uani 1 1 d . . .
H20 H -0.1175 0.274 0.6173 0.031 Uiso 1 1 calc R . .
C21 C -0.0135(4) 0.18668(11) 0.60326(10) 0.0250(6) Uani 1 1 d . . .
H21 H 0.0223 0.1783 0.6409 0.03 Uiso 1 1 calc R . .
C22 C 0.0169(3) 0.14282(11) 0.56147(9) 0.0205(5) Uani 1 1 d . . .
H22 H 0.0748 0.1044 0.5712 0.025 Uiso 1 1 calc R . .
Ni2 Ni 0.52653(4) -0.095920(13) 0.465801(12) 0.01690(8) Uani 1 1 d . . .
C51 C 0.3297(4) 0.19682(12) 0.74077(11) 0.0304(7) Uani 1 1 d . . .
H51A H 0.4621 0.1979 0.7481 0.046 Uiso 1 1 calc R . .
H51B H 0.2632 0.2097 0.7747 0.046 Uiso 1 1 calc R . .
H51C H 0.3003 0.2257 0.7099 0.046 Uiso 1 1 calc R . .
O51 O 0.2765(2) 0.13475(8) 0.72563(7) 0.0271(4) Uani 1 1 d . . .
C52 C 0.3437(3) 0.10976(11) 0.67660(10) 0.0198(6) Uani 1 1 d . . .
C57 C 0.2879(3) 0.04840(12) 0.66572(10) 0.0210(6) Uani 1 1 d . . .
H57 H 0.2119 0.027 0.6919 0.025 Uiso 1 1 calc R . .
C56 C 0.3426(3) 0.01855(11) 0.61680(10) 0.0203(6) Uani 1 1 d . . .
H56 H 0.307 -0.0237 0.6103 0.024 Uiso 1 1 calc R . .
C55 C 0.4497(3) 0.04991(11) 0.57691(10) 0.0182(5) Uani 1 1 d . . .
C54 C 0.5064(3) 0.11107(10) 0.58867(9) 0.0215(5) Uani 1 1 d . . .
H54 H 0.5808 0.1328 0.5622 0.026 Uiso 1 1 calc R . .
C53 C 0.4560(3) 0.14104(11) 0.63858(10) 0.0223(6) Uani 1 1 d . . .
H53 H 0.4979 0.1824 0.6464 0.027 Uiso 1 1 calc R . .
C58 C 0.4918(3) 0.01808(10) 0.52246(9) 0.0185(5) Uani 1 1 d . . .
O52 O 0.4995(2) -0.04296(7) 0.52546(6) 0.0197(4) Uani 1 1 d . . .
C59 C 0.5095(3) 0.05175(10) 0.47365(9) 0.0214(5) Uani 1 1 d . . .
H59 H 0.4958 0.096 0.4764 0.026 Uiso 1 1 calc R . .
C60 C 0.5460(3) 0.02701(11) 0.41967(10) 0.0205(5) Uani 1 1 d . . .
C61 C 0.5507(4) 0.07481(11) 0.37291(10) 0.0285(6) Uani 1 1 d . . .
H61A H 0.6783 0.0823 0.3616 0.043 Uiso 1 1 calc R . .
H61B H 0.4962 0.1142 0.3861 0.043 Uiso 1 1 calc R . .
H61C H 0.4808 0.059 0.3407 0.043 Uiso 1 1 calc R . .
N51 N 0.5697(3) -0.03443(9) 0.41067(8) 0.0178(5) Uani 1 1 d . . .
C62 C 0.6133(3) -0.06297(11) 0.35803(10) 0.0187(6) Uani 1 1 d . . .
C63 C 0.6767(3) -0.03644(13) 0.30772(10) 0.0248(6) Uani 1 1 d . . .
H63 H 0.6992 0.0075 0.3058 0.03 Uiso 1 1 calc R . .
C64 C 0.7071(3) -0.07363(13) 0.26052(11) 0.0271(6) Uani 1 1 d . . .
H64 H 0.7488 -0.0549 0.2266 0.033 Uiso 1 1 calc R . .
C65 C 0.6769(3) -0.13760(13) 0.26284(11) 0.0266(6) Uani 1 1 d . . .
H65 H 0.695 -0.1626 0.2302 0.032 Uiso 1 1 calc R . .
C66 C 0.6203(3) -0.16554(12) 0.31266(10) 0.0227(6) Uani 1 1 d . . .
H66 H 0.6015 -0.2096 0.3142 0.027 Uiso 1 1 calc R . .
C67 C 0.5910(3) -0.12899(11) 0.36038(10) 0.0198(6) Uani 1 1 d . . .
O53 O 0.5421(2) -0.15434(7) 0.40949(6) 0.0221(4) Uani 1 1 d . . .
N52 N 0.4952(3) -0.16434(8) 0.51868(7) 0.0165(4) Uani 1 1 d . . .
C68 C 0.5632(3) -0.16027(11) 0.57124(10) 0.0198(6) Uani 1 1 d . . .
H68 H 0.6228 -0.1225 0.5822 0.024 Uiso 1 1 calc R . .
C69 C 0.5506(3) -0.20837(11) 0.61002(10) 0.0222(6) Uani 1 1 d . . .
H69 H 0.6037 -0.2041 0.6463 0.027 Uiso 1 1 calc R . .
C70 C 0.4593(3) -0.26287(11) 0.59515(10) 0.0226(6) Uani 1 1 d . . .
H70 H 0.4462 -0.2963 0.6212 0.027 Uiso 1 1 calc R . .
C71 C 0.3877(3) -0.26752(11) 0.54149(11) 0.0224(6) Uani 1 1 d . . .
H71 H 0.3234 -0.3043 0.5304 0.027 Uiso 1 1 calc R . .
C72 C 0.4098(3) -0.21857(11) 0.50414(10) 0.0198(6) Uani 1 1 d . . .
H72 H 0.3637 -0.223 0.467 0.024 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ni1 O2 1.8237(15) . ?
Ni1 O1 1.8338(16) . ?
Ni1 N1 1.8802(19) . ?
Ni1 N2 1.9312(18) . ?
C17 O3 1.430(3) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
O3 C14 1.376(3) . ?
C14 C15 1.391(3) . ?
C14 C13 1.395(3) . ?
C13 C12 1.374(3) . ?
C13 H13 0.95 . ?
C12 C11 1.404(3) . ?
C12 H12 0.95 . ?
C11 C16 1.392(3) . ?
C11 C10 1.493(3) . ?
C16 C15 1.391(3) . ?
C16 H16 0.95 . ?
C15 H15 0.95 . ?
C10 O2 1.299(2) . ?
C10 C9 1.382(3) . ?
C9 C7 1.399(3) . ?
C9 H9 0.95 . ?
C7 N1 1.339(3) . ?
C7 C8 1.515(3) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
N1 C2 1.427(3) . ?
C2 C3 1.402(3) . ?
C2 C1 1.413(3) . ?
C3 C4 1.395(3) . ?
C3 H3 0.95 . ?
C4 C5 1.382(3) . ?
C4 H4 0.95 . ?
C5 C6 1.394(3) . ?
C5 H5 0.95 . ?
C6 C1 1.397(3) . ?
C6 H6 0.95 . ?
C1 O1 1.333(3) . ?
N2 C22 1.349(3) . ?
N2 C18 1.356(3) . ?
C18 C19 1.373(3) . ?
C18 H18 0.95 . ?
C19 C20 1.378(4) . ?
C19 H19 0.95 . ?
C20 C21 1.381(3) . ?
C20 H20 0.95 . ?
C21 C22 1.382(3) . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
Ni2 O52 1.8229(14) . ?
Ni2 O53 1.8312(15) . ?
Ni2 N51 1.8794(19) . ?
Ni2 N52 1.9380(18) . ?
C51 O51 1.424(3) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
O51 C52 1.371(3) . ?
C52 C53 1.389(3) . ?
C52 C57 1.393(3) . ?
C57 C56 1.384(3) . ?
C57 H57 0.95 . ?
C56 C55 1.398(3) . ?
C56 H56 0.95 . ?
C55 C54 1.395(3) . ?
C55 C58 1.493(3) . ?
C54 C53 1.397(3) . ?
C54 H54 0.95 . ?
C53 H53 0.95 . ?
C58 O52 1.303(2) . ?
C58 C59 1.370(3) . ?
C59 C60 1.413(3) . ?
C59 H59 0.95 . ?
C60 N51 1.337(3) . ?
C60 C61 1.508(3) . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
N51 C62 1.427(3) . ?
C62 C63 1.401(3) . ?
C62 C67 1.416(3) . ?
C63 C64 1.391(3) . ?
C63 H63 0.95 . ?
C64 C65 1.381(4) . ?
C64 H64 0.95 . ?
C65 C66 1.388(3) . ?
C65 H65 0.95 . ?
C66 C67 1.392(3) . ?
C66 H66 0.95 . ?
C67 O53 1.335(3) . ?
N52 C68 1.347(3) . ?
N52 C72 1.357(3) . ?
C68 C69 1.381(3) . ?
C68 H68 0.95 . ?
C69 C70 1.383(3) . ?
C69 H69 0.95 . ?
C70 C71 1.382(3) . ?
C70 H70 0.95 . ?
C71 C72 1.379(3) . ?
C71 H71 0.95 . ?
C72 H72 0.95 . ?


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
O2 Ni1 O1 174.53(7) . . ?
O2 Ni1 N1 97.61(7) . . ?
O1 Ni1 N1 87.42(7) . . ?
O2 Ni1 N2 87.00(7) . . ?
O1 Ni1 N2 88.01(7) . . ?
N1 Ni1 N2 175.29(8) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 O3 C17 116.66(18) . . ?
O3 C14 C15 124.9(2) . . ?
O3 C14 C13 115.1(2) . . ?
C15 C14 C13 120.0(2) . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C12 C11 121.8(2) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C16 C11 C12 117.3(2) . . ?
C16 C11 C10 120.9(2) . . ?
C12 C11 C10 121.7(2) . . ?
C15 C16 C11 121.9(2) . . ?
C15 C16 H16 119 . . ?
C11 C16 H16 119 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
O2 C10 C9 123.6(2) . . ?
O2 C10 C11 114.07(18) . . ?
C9 C10 C11 122.4(2) . . ?
C10 O2 Ni1 125.28(14) . . ?
C10 C9 C7 127.2(2) . . ?
C10 C9 H9 116.4 . . ?
C7 C9 H9 116.4 . . ?
N1 C7 C9 122.1(2) . . ?
N1 C7 C8 122.4(2) . . ?
C9 C7 C8 115.4(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 N1 C2 126.16(19) . . ?
C7 N1 Ni1 123.01(15) . . ?
C2 N1 Ni1 110.47(15) . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 N1 130.6(2) . . ?
C1 C2 N1 111.2(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 H6 120 . . ?
C1 C6 H6 120 . . ?
O1 C1 C6 121.1(2) . . ?
O1 C1 C2 118.3(2) . . ?
C6 C1 C2 120.6(2) . . ?
C1 O1 Ni1 112.04(15) . . ?
C22 N2 C18 117.2(2) . . ?
C22 N2 Ni1 122.26(15) . . ?
C18 N2 Ni1 120.55(16) . . ?
N2 C18 C19 122.7(2) . . ?
N2 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C20 119.4(2) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 118.8(2) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C22 119.0(2) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
N2 C22 C21 122.8(2) . . ?
N2 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
O52 Ni2 O53 174.87(7) . . ?
O52 Ni2 N51 97.45(7) . . ?
O53 Ni2 N51 87.31(7) . . ?
O52 Ni2 N52 87.00(7) . . ?
O53 Ni2 N52 88.32(7) . . ?
N51 Ni2 N52 174.92(8) . . ?
O51 C51 H51A 109.5 . . ?
O51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O51 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 O51 C51 118.6(2) . . ?
O51 C52 C53 125.2(2) . . ?
O51 C52 C57 114.7(2) . . ?
C53 C52 C57 120.1(2) . . ?
C56 C57 C52 120.2(2) . . ?
C56 C57 H57 119.9 . . ?
C52 C57 H57 119.9 . . ?
C57 C56 C55 120.8(2) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C54 C55 C56 118.4(2) . . ?
C54 C55 C58 122.5(2) . . ?
C56 C55 C58 119.1(2) . . ?
C55 C54 C53 121.3(2) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C52 C53 C54 119.3(2) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
O52 C58 C59 124.4(2) . . ?
O52 C58 C55 114.48(19) . . ?
C59 C58 C55 121.06(19) . . ?
C58 O52 Ni2 125.41(14) . . ?
C58 C59 C60 126.3(2) . . ?
C58 C59 H59 116.9 . . ?
C60 C59 H59 116.9 . . ?
N51 C60 C59 122.3(2) . . ?
N51 C60 C61 122.7(2) . . ?
C59 C60 C61 115.0(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 N51 C62 125.9(2) . . ?
C60 N51 Ni2 123.27(16) . . ?
C62 N51 Ni2 110.62(15) . . ?
C63 C62 C67 118.1(2) . . ?
C63 C62 N51 130.6(2) . . ?
C67 C62 N51 111.3(2) . . ?
C64 C63 C62 120.8(2) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C65 C64 C63 120.3(2) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.3(3) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C67 120.1(2) . . ?
C65 C66 H66 120 . . ?
C67 C66 H66 120 . . ?
O53 C67 C66 121.8(2) . . ?
O53 C67 C62 117.8(2) . . ?
C66 C67 C62 120.4(2) . . ?
C67 O53 Ni2 112.41(14) . . ?
C68 N52 C72 117.4(2) . . ?
C68 N52 Ni2 120.68(15) . . ?
C72 N52 Ni2 121.92(15) . . ?
N52 C68 C69 123.2(2) . . ?
N52 C68 H68 118.4 . . ?
C69 C68 H68 118.4 . . ?
C68 C69 C70 118.9(2) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?
C71 C70 C69 118.5(2) . . ?
C71 C70 H70 120.7 . . ?
C69 C70 H70 120.7 . . ?
C72 C71 C70 119.8(2) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
N52 C72 C71 122.2(2) . . ?
N52 C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?


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
C17 O3 C14 C15 -13.9(3) . . . . ?
C17 O3 C14 C13 167.2(2) . . . . ?
O3 C14 C13 C12 178.7(2) . . . . ?
C15 C14 C13 C12 -0.2(4) . . . . ?
C14 C13 C12 C11 -0.6(4) . . . . ?
C13 C12 C11 C16 0.8(3) . . . . ?
C13 C12 C11 C10 178.5(2) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
C10 C11 C16 C15 -178.0(2) . . . . ?
C11 C16 C15 C14 -0.5(4) . . . . ?
O3 C14 C15 C16 -178.1(2) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C16 C11 C10 O2 11.0(3) . . . . ?
C12 C11 C10 O2 -166.6(2) . . . . ?
C16 C11 C10 C9 -169.8(2) . . . . ?
C12 C11 C10 C9 12.6(4) . . . . ?
C9 C10 O2 Ni1 -6.7(3) . . . . ?
C11 C10 O2 Ni1 172.52(15) . . . . ?
N1 Ni1 O2 C10 10.8(2) . . . . ?
N2 Ni1 O2 C10 -170.1(2) . . . . ?
O2 C10 C9 C7 -0.2(4) . . . . ?
C11 C10 C9 C7 -179.3(2) . . . . ?
C10 C9 C7 N1 -1.0(4) . . . . ?
C10 C9 C7 C8 177.1(2) . . . . ?
C9 C7 N1 C2 -179.1(2) . . . . ?
C8 C7 N1 C2 3.0(4) . . . . ?
C9 C7 N1 Ni1 8.4(3) . . . . ?
C8 C7 N1 Ni1 -169.49(16) . . . . ?
O2 Ni1 N1 C7 -11.56(19) . . . . ?
O1 Ni1 N1 C7 166.3(2) . . . . ?
O2 Ni1 N1 C2 174.90(15) . . . . ?
O1 Ni1 N1 C2 -7.28(14) . . . . ?
C7 N1 C2 C3 17.1(4) . . . . ?
Ni1 N1 C2 C3 -169.6(2) . . . . ?
C7 N1 C2 C1 -165.4(2) . . . . ?
Ni1 N1 C2 C1 7.9(2) . . . . ?
C1 C2 C3 C4 5.3(3) . . . . ?
N1 C2 C3 C4 -177.3(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -2.9(4) . . . . ?
C4 C5 C6 C1 1.1(4) . . . . ?
C5 C6 C1 O1 -176.6(2) . . . . ?
C5 C6 C1 C2 3.9(4) . . . . ?
C3 C2 C1 O1 173.45(19) . . . . ?
N1 C2 C1 O1 -4.4(3) . . . . ?
C3 C2 C1 C6 -7.0(4) . . . . ?
N1 C2 C1 C6 175.1(2) . . . . ?
C6 C1 O1 Ni1 179.00(18) . . . . ?
C2 C1 O1 Ni1 -1.5(3) . . . . ?
N1 Ni1 O1 C1 4.98(15) . . . . ?
N2 Ni1 O1 C1 -173.89(16) . . . . ?
O2 Ni1 N2 C22 33.76(19) . . . . ?
O1 Ni1 N2 C22 -144.0(2) . . . . ?
O2 Ni1 N2 C18 -146.6(2) . . . . ?
O1 Ni1 N2 C18 35.68(19) . . . . ?
C22 N2 C18 C19 -0.3(4) . . . . ?
Ni1 N2 C18 C19 180.00(19) . . . . ?
N2 C18 C19 C20 0.8(4) . . . . ?
C18 C19 C20 C21 -1.1(4) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C18 N2 C22 C21 0.1(4) . . . . ?
Ni1 N2 C22 C21 179.76(19) . . . . ?
C20 C21 C22 N2 -0.4(4) . . . . ?
C51 O51 C52 C53 -2.5(4) . . . . ?
C51 O51 C52 C57 178.7(2) . . . . ?
O51 C52 C57 C56 178.3(2) . . . . ?
C53 C52 C57 C56 -0.5(4) . . . . ?
C52 C57 C56 C55 -1.9(4) . . . . ?
C57 C56 C55 C54 2.7(3) . . . . ?
C57 C56 C55 C58 -174.6(2) . . . . ?
C56 C55 C54 C53 -1.0(4) . . . . ?
C58 C55 C54 C53 176.2(2) . . . . ?
O51 C52 C53 C54 -176.5(2) . . . . ?
C57 C52 C53 C54 2.2(4) . . . . ?
C55 C54 C53 C52 -1.5(4) . . . . ?
C54 C55 C58 O52 153.2(2) . . . . ?
C56 C55 C58 O52 -29.7(3) . . . . ?
C54 C55 C58 C59 -30.3(4) . . . . ?
C56 C55 C58 C59 146.8(2) . . . . ?
C59 C58 O52 Ni2 -2.4(4) . . . . ?
C55 C58 O52 Ni2 173.96(15) . . . . ?
N51 Ni2 O52 C58 7.5(2) . . . . ?
N52 Ni2 O52 C58 -174.9(2) . . . . ?
O52 C58 C59 C60 -2.8(4) . . . . ?
C55 C58 C59 C60 -178.9(2) . . . . ?
C58 C59 C60 N51 -0.7(4) . . . . ?
C58 C59 C60 C61 177.6(2) . . . . ?
C59 C60 N51 C62 -177.6(2) . . . . ?
C61 C60 N51 C62 4.2(4) . . . . ?
C59 C60 N51 Ni2 8.5(3) . . . . ?
C61 C60 N51 Ni2 -169.69(18) . . . . ?
O52 Ni2 N51 C60 -10.5(2) . . . . ?
O53 Ni2 N51 C60 167.6(2) . . . . ?
O52 Ni2 N51 C62 174.85(15) . . . . ?
O53 Ni2 N51 C62 -7.06(15) . . . . ?
C60 N51 C62 C63 14.3(4) . . . . ?
Ni2 N51 C62 C63 -171.1(2) . . . . ?
C60 N51 C62 C67 -167.7(2) . . . . ?
Ni2 N51 C62 C67 6.8(2) . . . . ?
C67 C62 C63 C64 3.5(4) . . . . ?
N51 C62 C63 C64 -178.7(2) . . . . ?
C62 C63 C64 C65 -0.7(4) . . . . ?
C63 C64 C65 C66 -1.6(4) . . . . ?
C64 C65 C66 C67 1.0(4) . . . . ?
C65 C66 C67 O53 -177.9(2) . . . . ?
C65 C66 C67 C62 1.9(4) . . . . ?
C63 C62 C67 O53 175.7(2) . . . . ?
N51 C62 C67 O53 -2.5(3) . . . . ?
C63 C62 C67 C66 -4.1(4) . . . . ?
N51 C62 C67 C66 177.7(2) . . . . ?
C66 C67 O53 Ni2 176.57(18) . . . . ?
C62 C67 O53 Ni2 -3.2(3) . . . . ?
N51 Ni2 O53 C67 5.79(15) . . . . ?
N52 Ni2 O53 C67 -171.60(17) . . . . ?
O52 Ni2 N52 C68 -35.95(18) . . . . ?
O53 Ni2 N52 C68 146.17(19) . . . . ?
O52 Ni2 N52 C72 146.1(2) . . . . ?
O53 Ni2 N52 C72 -31.82(18) . . . . ?
C72 N52 C68 C69 0.4(3) . . . . ?
Ni2 N52 C68 C69 -177.69(18) . . . . ?
N52 C68 C69 C70 -1.9(4) . . . . ?
C68 C69 C70 C71 1.4(3) . . . . ?
C69 C70 C71 C72 0.6(3) . . . . ?
C68 N52 C72 C71 1.7(3) . . . . ?
Ni2 N52 C72 C71 179.75(17) . . . . ?
C70 C71 C72 N52 -2.2(4) . . . . ?
####################################################################### 
# 
# 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_NN98
_database_code_depnum_ccdc_archive 'CCDC 1058277'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H22 Fe N2 Ni O2'
_chemical_formula_sum            'C25 H22 Fe N2 Ni O2'
_chemical_formula_weight         497.01
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a b'
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x-1/2, -y-1/2, z'

_cell_length_a                   7.5236(5)
_cell_length_b                   22.6943(12)
_cell_length_c                   23.9482(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4089.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2280
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      24.87
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_T_max  0.952


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_number            18668
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             4653
_reflns_number_gt                3026
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0436P)²+0.4003P] 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_number_reflns         4653
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.65
_refine_diff_density_rms         0.096

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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 0.35282(6) 0.10792(2) 0.30322(2) 0.02571(14) Uani 1 1 d . . .
Ni1 Ni -0.11233(6) 0.102144(16) 0.471055(17) 0.02118(12) Uani 1 1 d . . .
C16 C 0.6048(6) 0.0799(2) 0.2868(2) 0.0628(14) Uani 1 1 d . . .
H16 H 0.6758 0.092 0.256 0.075 Uiso 1 1 calc R . .
C17 C 0.4898(7) 0.0324(2) 0.2883(2) 0.0655(15) Uani 1 1 d . . .
H17 H 0.467 0.0058 0.2585 0.079 Uiso 1 1 calc R . .
C18 C 0.4124(6) 0.03026(19) 0.3418(2) 0.0616(14) Uani 1 1 d . . .
H18 H 0.3291 0.0018 0.3545 0.074 Uiso 1 1 calc R . .
C19 C 0.4781(7) 0.0764(2) 0.37236(19) 0.0601(14) Uani 1 1 d . . .
H19 H 0.4468 0.0855 0.4098 0.072 Uiso 1 1 calc R . .
C20 C 0.5963(6) 0.10720(19) 0.3401(3) 0.0616(15) Uani 1 1 d . . .
H20 H 0.6614 0.141 0.3515 0.074 Uiso 1 1 calc R . .
C14 C 0.1786(5) 0.11882(17) 0.23815(15) 0.0369(9) Uani 1 1 d . . .
H14 H 0.1702 0.0949 0.2057 0.044 Uiso 1 1 calc R . .
C13 C 0.2884(5) 0.16950(17) 0.24433(15) 0.0353(9) Uani 1 1 d . . .
H13 H 0.3668 0.185 0.2169 0.042 Uiso 1 1 calc R . .
C12 C 0.2603(5) 0.19276(15) 0.29871(15) 0.0302(8) Uani 1 1 d . . .
H12 H 0.3157 0.2268 0.3138 0.036 Uiso 1 1 calc R . .
C11 C 0.1340(4) 0.15593(14) 0.32689(14) 0.0254(7) Uani 1 1 d . . .
C15 C 0.0844(5) 0.11007(15) 0.28841(14) 0.0299(8) Uani 1 1 d . . .
H15 H 0.0022 0.0792 0.2956 0.036 Uiso 1 1 calc R . .
C10 C 0.0591(4) 0.16143(14) 0.38386(13) 0.0233(7) Uani 1 1 d . . .
O1 O 0.0120(3) 0.11120(9) 0.40607(9) 0.0257(5) Uani 1 1 d . . .
C9 C 0.0358(4) 0.21542(14) 0.40836(15) 0.0258(8) Uani 1 1 d . . .
H9 H 0.0667 0.2493 0.3871 0.031 Uiso 1 1 calc R . .
C7 C -0.0310(4) 0.22462(13) 0.46298(14) 0.0226(7) Uani 1 1 d . . .
C8 C -0.0563(5) 0.28819(13) 0.48021(15) 0.0288(8) Uani 1 1 d . . .
H8A H -0.159 0.2913 0.5052 0.043 Uiso 1 1 calc R . .
H8B H -0.0767 0.3124 0.447 0.043 Uiso 1 1 calc R . .
H8C H 0.0505 0.3021 0.4996 0.043 Uiso 1 1 calc R . .
N1 N -0.0747(3) 0.17954(11) 0.49574(11) 0.0209(6) Uani 1 1 d . . .
C2 C -0.1274(4) 0.18522(14) 0.55268(13) 0.0233(7) Uani 1 1 d . . .
C3 C -0.0787(5) 0.22833(14) 0.59139(15) 0.0276(8) Uani 1 1 d . . .
H3 H -0.0003 0.2592 0.5808 0.033 Uiso 1 1 calc R . .
C4 C -0.1460(5) 0.22594(15) 0.64580(14) 0.0304(8) Uani 1 1 d . . .
H4 H -0.1133 0.2553 0.6722 0.036 Uiso 1 1 calc R . .
C5 C -0.2605(5) 0.18075(15) 0.66143(14) 0.0303(8) Uani 1 1 d . . .
H5 H -0.3102 0.1807 0.6979 0.036 Uiso 1 1 calc R . .
C6 C -0.3033(5) 0.13552(14) 0.62437(14) 0.0281(8) Uani 1 1 d . . .
H6 H -0.3812 0.1046 0.6353 0.034 Uiso 1 1 calc R . .
C1 C -0.2290(4) 0.13652(14) 0.57044(14) 0.0246(7) Uani 1 1 d . . .
O2 O -0.2475(3) 0.09143(9) 0.53465(9) 0.0273(5) Uani 1 1 d . . .
N2 N -0.1584(3) 0.02017(11) 0.44918(11) 0.0215(6) Uani 1 1 d . . .
C21 C -0.2768(5) -0.01283(14) 0.47753(15) 0.0308(8) Uani 1 1 d . . .
H21 H -0.3342 0.0037 0.5092 0.037 Uiso 1 1 calc R . .
C22 C -0.3180(5) -0.07021(14) 0.46212(16) 0.0337(9) Uani 1 1 d . . .
H22 H -0.403 -0.0921 0.4828 0.04 Uiso 1 1 calc R . .
C23 C -0.2347(5) -0.09517(14) 0.41655(15) 0.0305(8) Uani 1 1 d . . .
H23 H -0.2616 -0.1343 0.4052 0.037 Uiso 1 1 calc R . .
C24 C -0.1113(5) -0.06189(14) 0.38786(14) 0.0303(8) Uani 1 1 d . . .
H24 H -0.0506 -0.078 0.3566 0.036 Uiso 1 1 calc R . .
C25 C -0.0770(4) -0.00497(14) 0.40507(14) 0.0276(8) Uani 1 1 d . . .
H25 H 0.008 0.0175 0.3849 0.033 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C17 2.032(4) . ?
Fe1 C20 2.034(4) . ?
Fe1 C19 2.035(4) . ?
Fe1 C16 2.038(4) . ?
Fe1 C18 2.040(4) . ?
Fe1 C13 2.044(3) . ?
Fe1 C12 2.050(3) . ?
Fe1 C15 2.051(3) . ?
Fe1 C14 2.051(4) . ?
Fe1 C11 2.054(3) . ?
Ni1 O1 1.827(2) . ?
Ni1 O2 1.848(2) . ?
Ni1 N1 1.875(3) . ?
Ni1 N2 1.964(3) . ?
C16 C17 1.384(7) . ?
C16 C20 1.421(7) . ?
C16 H16 0.95 . ?
C17 C18 1.407(7) . ?
C17 H17 0.95 . ?
C18 C19 1.370(6) . ?
C18 H18 0.95 . ?
C19 C20 1.370(7) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C14 C15 1.411(5) . ?
C14 C13 1.424(5) . ?
C14 H14 0.95 . ?
C13 C12 1.421(5) . ?
C13 H13 0.95 . ?
C12 C11 1.434(5) . ?
C12 H12 0.95 . ?
C11 C15 1.439(5) . ?
C11 C10 1.481(4) . ?
C15 H15 0.95 . ?
C10 O1 1.307(4) . ?
C10 C9 1.370(4) . ?
C9 C7 1.417(5) . ?
C9 H9 0.95 . ?
C7 N1 1.330(4) . ?
C7 C8 1.513(4) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
N1 C2 1.426(4) . ?
C2 C3 1.396(4) . ?
C2 C1 1.410(4) . ?
C3 C4 1.399(5) . ?
C3 H3 0.95 . ?
C4 C5 1.391(5) . ?
C4 H4 0.95 . ?
C5 C6 1.395(4) . ?
C5 H5 0.95 . ?
C6 C1 1.408(5) . ?
C6 H6 0.95 . ?
C1 O2 1.342(4) . ?
N2 C21 1.347(4) . ?
N2 C25 1.348(4) . ?
C21 C22 1.388(4) . ?
C21 H21 0.95 . ?
C22 C23 1.380(5) . ?
C22 H22 0.95 . ?
C23 C24 1.380(5) . ?
C23 H23 0.95 . ?
C24 C25 1.380(4) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?


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
C17 Fe1 C20 67.24(19) . . ?
C17 Fe1 C19 67.13(19) . . ?
C20 Fe1 C19 39.3(2) . . ?
C17 Fe1 C16 39.77(19) . . ?
C20 Fe1 C16 40.8(2) . . ?
C19 Fe1 C16 67.44(19) . . ?
C17 Fe1 C18 40.45(19) . . ?
C20 Fe1 C18 66.31(19) . . ?
C19 Fe1 C18 39.28(19) . . ?
C16 Fe1 C18 67.26(19) . . ?
C17 Fe1 C13 125.15(19) . . ?
C20 Fe1 C13 121.25(18) . . ?
C19 Fe1 C13 155.7(2) . . ?
C16 Fe1 C13 107.48(17) . . ?
C18 Fe1 C13 162.8(2) . . ?
C17 Fe1 C12 162.8(2) . . ?
C20 Fe1 C12 109.65(16) . . ?
C19 Fe1 C12 122.04(18) . . ?
C16 Fe1 C12 126.75(18) . . ?
C18 Fe1 C12 155.52(19) . . ?
C13 Fe1 C12 40.62(14) . . ?
C17 Fe1 C15 119.27(18) . . ?
C20 Fe1 C15 164.2(2) . . ?
C19 Fe1 C15 127.24(18) . . ?
C16 Fe1 C15 152.9(2) . . ?
C18 Fe1 C15 108.39(17) . . ?
C13 Fe1 C15 68.35(14) . . ?
C12 Fe1 C15 68.54(14) . . ?
C17 Fe1 C14 106.98(17) . . ?
C20 Fe1 C14 155.0(2) . . ?
C19 Fe1 C14 163.0(2) . . ?
C16 Fe1 C14 119.04(18) . . ?
C18 Fe1 C14 126.1(2) . . ?
C13 Fe1 C14 40.70(15) . . ?
C12 Fe1 C14 68.27(15) . . ?
C15 Fe1 C14 40.23(13) . . ?
C17 Fe1 C11 154.5(2) . . ?
C20 Fe1 C11 127.32(18) . . ?
C19 Fe1 C11 109.48(16) . . ?
C16 Fe1 C11 164.7(2) . . ?
C18 Fe1 C11 120.65(17) . . ?
C13 Fe1 C11 68.76(14) . . ?
C12 Fe1 C11 40.91(13) . . ?
C15 Fe1 C11 41.05(13) . . ?
C14 Fe1 C11 68.50(14) . . ?
O1 Ni1 O2 177.08(10) . . ?
O1 Ni1 N1 94.92(10) . . ?
O2 Ni1 N1 86.93(10) . . ?
O1 Ni1 N2 88.27(10) . . ?
O2 Ni1 N2 89.89(10) . . ?
N1 Ni1 N2 176.80(11) . . ?
C17 C16 C20 106.7(4) . . ?
C17 C16 Fe1 69.9(3) . . ?
C20 C16 Fe1 69.4(2) . . ?
C17 C16 H16 126.6 . . ?
C20 C16 H16 126.6 . . ?
Fe1 C16 H16 125.6 . . ?
C16 C17 C18 108.0(4) . . ?
C16 C17 Fe1 70.3(3) . . ?
C18 C17 Fe1 70.1(2) . . ?
C16 C17 H17 126 . . ?
C18 C17 H17 126 . . ?
Fe1 C17 H17 125.2 . . ?
C19 C18 C17 108.2(4) . . ?
C19 C18 Fe1 70.2(2) . . ?
C17 C18 Fe1 69.5(2) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
Fe1 C18 H18 126 . . ?
C20 C19 C18 108.9(4) . . ?
C20 C19 Fe1 70.3(2) . . ?
C18 C19 Fe1 70.5(3) . . ?
C20 C19 H19 125.6 . . ?
C18 C19 H19 125.6 . . ?
Fe1 C19 H19 125.2 . . ?
C19 C20 C16 108.3(4) . . ?
C19 C20 Fe1 70.4(3) . . ?
C16 C20 Fe1 69.7(3) . . ?
C19 C20 H20 125.9 . . ?
C16 C20 H20 125.9 . . ?
Fe1 C20 H20 125.6 . . ?
C15 C14 C13 108.5(3) . . ?
C15 C14 Fe1 69.9(2) . . ?
C13 C14 Fe1 69.4(2) . . ?
C15 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?
Fe1 C14 H14 126.6 . . ?
C12 C13 C14 108.0(3) . . ?
C12 C13 Fe1 69.93(19) . . ?
C14 C13 Fe1 69.9(2) . . ?
C12 C13 H13 126 . . ?
C14 C13 H13 126 . . ?
Fe1 C13 H13 125.7 . . ?
C13 C12 C11 108.3(3) . . ?
C13 C12 Fe1 69.5(2) . . ?
C11 C12 Fe1 69.69(18) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
Fe1 C12 H12 126.6 . . ?
C12 C11 C15 107.0(3) . . ?
C12 C11 C10 129.5(3) . . ?
C15 C11 C10 123.5(3) . . ?
C12 C11 Fe1 69.39(19) . . ?
C15 C11 Fe1 69.37(19) . . ?
C10 C11 Fe1 127.1(2) . . ?
C14 C15 C11 108.3(3) . . ?
C14 C15 Fe1 69.9(2) . . ?
C11 C15 Fe1 69.59(19) . . ?
C14 C15 H15 125.8 . . ?
C11 C15 H15 125.8 . . ?
Fe1 C15 H15 126.3 . . ?
O1 C10 C9 124.8(3) . . ?
C9 C10 C11 121.2(3) . . ?
C10 O1 Ni1 125.7(2) . . ?
C10 C9 C7 124.9(3) . . ?
C10 C9 H9 117.5 . . ?
C7 C9 H9 117.5 . . ?
N1 C7 C9 121.3(3) . . ?
N1 C7 C8 122.8(3) . . ?
C9 C7 C8 115.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 N1 C2 124.3(3) . . ?
C7 N1 Ni1 124.9(2) . . ?
C2 N1 Ni1 110.1(2) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 N1 128.7(3) . . ?
C1 C2 N1 111.6(3) . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
O2 C1 C6 122.2(3) . . ?
O2 C1 C2 117.5(3) . . ?
C6 C1 C2 120.3(3) . . ?
C1 O2 Ni1 111.7(2) . . ?
C21 N2 C25 117.4(3) . . ?
C21 N2 Ni1 120.6(2) . . ?
C25 N2 Ni1 122.0(2) . . ?
N2 C21 C22 122.3(3) . . ?
N2 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 118.3(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N2 C25 C24 123.0(3) . . ?
N2 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?


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
C20 Fe1 C16 C17 117.7(4) . . . . ?
C19 Fe1 C16 C17 80.9(3) . . . . ?
C18 Fe1 C16 C17 38.2(3) . . . . ?
C13 Fe1 C16 C17 -124.4(3) . . . . ?
C12 Fe1 C16 C17 -165.1(3) . . . . ?
C15 Fe1 C16 C17 -47.9(5) . . . . ?
C14 Fe1 C16 C17 -81.7(3) . . . . ?
C11 Fe1 C16 C17 162.3(5) . . . . ?
C17 Fe1 C16 C20 -117.7(4) . . . . ?
C19 Fe1 C16 C20 -36.8(3) . . . . ?
C18 Fe1 C16 C20 -79.6(3) . . . . ?
C13 Fe1 C16 C20 117.9(3) . . . . ?
C12 Fe1 C16 C20 77.2(3) . . . . ?
C15 Fe1 C16 C20 -165.6(3) . . . . ?
C14 Fe1 C16 C20 160.6(3) . . . . ?
C11 Fe1 C16 C20 44.6(7) . . . . ?
C20 C16 C17 C18 -0.3(5) . . . . ?
Fe1 C16 C17 C18 -60.2(3) . . . . ?
C20 C16 C17 Fe1 59.9(3) . . . . ?
C20 Fe1 C17 C16 -38.9(3) . . . . ?
C19 Fe1 C17 C16 -81.7(3) . . . . ?
C18 Fe1 C17 C16 -118.6(4) . . . . ?
C13 Fe1 C17 C16 74.2(3) . . . . ?
C12 Fe1 C17 C16 44.1(7) . . . . ?
C15 Fe1 C17 C16 157.2(3) . . . . ?
C14 Fe1 C17 C16 115.2(3) . . . . ?
C11 Fe1 C17 C16 -169.2(3) . . . . ?
C20 Fe1 C17 C18 79.7(3) . . . . ?
C19 Fe1 C17 C18 36.8(3) . . . . ?
C16 Fe1 C17 C18 118.6(4) . . . . ?
C13 Fe1 C17 C18 -167.2(3) . . . . ?
C12 Fe1 C17 C18 162.6(5) . . . . ?
C15 Fe1 C17 C18 -84.3(3) . . . . ?
C14 Fe1 C17 C18 -126.2(3) . . . . ?
C11 Fe1 C17 C18 -50.7(5) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
Fe1 C17 C18 C19 -59.8(3) . . . . ?
C16 C17 C18 Fe1 60.4(3) . . . . ?
C17 Fe1 C18 C19 119.2(4) . . . . ?
C20 Fe1 C18 C19 37.1(3) . . . . ?
C16 Fe1 C18 C19 81.7(3) . . . . ?
C13 Fe1 C18 C19 157.0(5) . . . . ?
C12 Fe1 C18 C19 -48.5(5) . . . . ?
C15 Fe1 C18 C19 -126.9(3) . . . . ?
C14 Fe1 C18 C19 -168.1(3) . . . . ?
C11 Fe1 C18 C19 -83.6(3) . . . . ?
C20 Fe1 C18 C17 -82.1(3) . . . . ?
C19 Fe1 C18 C17 -119.2(4) . . . . ?
C16 Fe1 C18 C17 -37.5(3) . . . . ?
C13 Fe1 C18 C17 37.8(7) . . . . ?
C12 Fe1 C18 C17 -167.7(4) . . . . ?
C15 Fe1 C18 C17 113.8(3) . . . . ?
C14 Fe1 C18 C17 72.7(3) . . . . ?
C11 Fe1 C18 C17 157.2(3) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
Fe1 C18 C19 C20 -60.1(3) . . . . ?
C17 C18 C19 Fe1 59.3(3) . . . . ?
C17 Fe1 C19 C20 81.5(3) . . . . ?
C16 Fe1 C19 C20 38.2(3) . . . . ?
C18 Fe1 C19 C20 119.4(4) . . . . ?
C13 Fe1 C19 C20 -44.3(5) . . . . ?
C12 Fe1 C19 C20 -82.1(3) . . . . ?
C15 Fe1 C19 C20 -168.3(3) . . . . ?
C14 Fe1 C19 C20 154.3(5) . . . . ?
C11 Fe1 C19 C20 -125.7(3) . . . . ?
C17 Fe1 C19 C18 -37.9(3) . . . . ?
C20 Fe1 C19 C18 -119.4(4) . . . . ?
C16 Fe1 C19 C18 -81.2(3) . . . . ?
C13 Fe1 C19 C18 -163.7(4) . . . . ?
C12 Fe1 C19 C18 158.5(3) . . . . ?
C15 Fe1 C19 C18 72.3(3) . . . . ?
C14 Fe1 C19 C18 34.9(7) . . . . ?
C11 Fe1 C19 C18 114.9(3) . . . . ?
C18 C19 C20 C16 0.6(5) . . . . ?
Fe1 C19 C20 C16 -59.7(3) . . . . ?
C18 C19 C20 Fe1 60.2(3) . . . . ?
C17 C16 C20 C19 -0.2(5) . . . . ?
Fe1 C16 C20 C19 60.1(3) . . . . ?
C17 C16 C20 Fe1 -60.2(3) . . . . ?
C17 Fe1 C20 C19 -81.2(3) . . . . ?
C16 Fe1 C20 C19 -119.1(4) . . . . ?
C18 Fe1 C20 C19 -37.0(3) . . . . ?
C13 Fe1 C20 C19 160.4(3) . . . . ?
C12 Fe1 C20 C19 116.9(3) . . . . ?
C15 Fe1 C20 C19 36.4(7) . . . . ?
C14 Fe1 C20 C19 -162.5(4) . . . . ?
C11 Fe1 C20 C19 74.4(3) . . . . ?
C17 Fe1 C20 C16 37.9(3) . . . . ?
C19 Fe1 C20 C16 119.1(4) . . . . ?
C18 Fe1 C20 C16 82.1(3) . . . . ?
C13 Fe1 C20 C16 -80.5(3) . . . . ?
C12 Fe1 C20 C16 -124.0(3) . . . . ?
C15 Fe1 C20 C16 155.5(5) . . . . ?
C14 Fe1 C20 C16 -43.4(5) . . . . ?
C11 Fe1 C20 C16 -166.5(3) . . . . ?
C17 Fe1 C14 C15 115.5(3) . . . . ?
C20 Fe1 C14 C15 -172.1(4) . . . . ?
C19 Fe1 C14 C15 48.5(6) . . . . ?
C16 Fe1 C14 C15 156.9(3) . . . . ?
C18 Fe1 C14 C15 75.1(3) . . . . ?
C13 Fe1 C14 C15 -119.9(3) . . . . ?
C12 Fe1 C14 C15 -82.0(2) . . . . ?
C11 Fe1 C14 C15 -37.9(2) . . . . ?
C17 Fe1 C14 C13 -124.6(3) . . . . ?
C20 Fe1 C14 C13 -52.2(5) . . . . ?
C19 Fe1 C14 C13 168.4(5) . . . . ?
C16 Fe1 C14 C13 -83.2(3) . . . . ?
C18 Fe1 C14 C13 -165.0(2) . . . . ?
C12 Fe1 C14 C13 37.8(2) . . . . ?
C15 Fe1 C14 C13 119.9(3) . . . . ?
C11 Fe1 C14 C13 82.0(2) . . . . ?
C15 C14 C13 C12 -0.7(4) . . . . ?
Fe1 C14 C13 C12 -59.8(2) . . . . ?
C15 C14 C13 Fe1 59.1(3) . . . . ?
C17 Fe1 C13 C12 -166.8(3) . . . . ?
C20 Fe1 C13 C12 -84.1(3) . . . . ?
C19 Fe1 C13 C12 -52.9(5) . . . . ?
C16 Fe1 C13 C12 -126.6(3) . . . . ?
C18 Fe1 C13 C12 164.1(5) . . . . ?
C15 Fe1 C13 C12 81.9(2) . . . . ?
C14 Fe1 C13 C12 118.9(3) . . . . ?
C11 Fe1 C13 C12 37.6(2) . . . . ?
C17 Fe1 C13 C14 74.3(3) . . . . ?
C20 Fe1 C13 C14 157.0(3) . . . . ?
C19 Fe1 C13 C14 -171.8(4) . . . . ?
C16 Fe1 C13 C14 114.5(3) . . . . ?
C18 Fe1 C13 C14 45.2(6) . . . . ?
C12 Fe1 C13 C14 -118.9(3) . . . . ?
C15 Fe1 C13 C14 -37.1(2) . . . . ?
C11 Fe1 C13 C14 -81.3(2) . . . . ?
C14 C13 C12 C11 0.8(4) . . . . ?
Fe1 C13 C12 C11 -59.1(2) . . . . ?
C14 C13 C12 Fe1 59.8(3) . . . . ?
C17 Fe1 C12 C13 39.1(7) . . . . ?
C20 Fe1 C12 C13 115.5(3) . . . . ?
C19 Fe1 C12 C13 157.3(3) . . . . ?
C16 Fe1 C12 C13 72.9(3) . . . . ?
C18 Fe1 C12 C13 -168.7(4) . . . . ?
C15 Fe1 C12 C13 -81.3(2) . . . . ?
C14 Fe1 C12 C13 -37.9(2) . . . . ?
C11 Fe1 C12 C13 -119.7(3) . . . . ?
C17 Fe1 C12 C11 158.8(6) . . . . ?
C20 Fe1 C12 C11 -124.8(3) . . . . ?
C19 Fe1 C12 C11 -83.0(3) . . . . ?
C16 Fe1 C12 C11 -167.4(2) . . . . ?
C18 Fe1 C12 C11 -49.0(5) . . . . ?
C13 Fe1 C12 C11 119.7(3) . . . . ?
C15 Fe1 C12 C11 38.4(2) . . . . ?
C14 Fe1 C12 C11 81.8(2) . . . . ?
C13 C12 C11 C15 -0.5(4) . . . . ?
Fe1 C12 C11 C15 -59.4(2) . . . . ?
C13 C12 C11 C10 -179.4(3) . . . . ?
Fe1 C12 C11 C10 121.7(3) . . . . ?
C13 C12 C11 Fe1 58.9(2) . . . . ?
C17 Fe1 C11 C12 -165.6(4) . . . . ?
C20 Fe1 C11 C12 76.5(3) . . . . ?
C19 Fe1 C11 C12 116.8(3) . . . . ?
C16 Fe1 C11 C12 41.2(7) . . . . ?
C18 Fe1 C11 C12 158.7(3) . . . . ?
C13 Fe1 C11 C12 -37.3(2) . . . . ?
C15 Fe1 C11 C12 -118.3(3) . . . . ?
C14 Fe1 C11 C12 -81.2(2) . . . . ?
C17 Fe1 C11 C15 -47.3(5) . . . . ?
C20 Fe1 C11 C15 -165.2(2) . . . . ?
C19 Fe1 C11 C15 -124.8(3) . . . . ?
C16 Fe1 C11 C15 159.6(6) . . . . ?
C18 Fe1 C11 C15 -83.0(3) . . . . ?
C13 Fe1 C11 C15 81.0(2) . . . . ?
C12 Fe1 C11 C15 118.3(3) . . . . ?
C14 Fe1 C11 C15 37.1(2) . . . . ?
C17 Fe1 C11 C10 69.8(5) . . . . ?
C20 Fe1 C11 C10 -48.1(4) . . . . ?
C19 Fe1 C11 C10 -7.8(4) . . . . ?
C16 Fe1 C11 C10 -83.4(7) . . . . ?
C18 Fe1 C11 C10 34.1(4) . . . . ?
C13 Fe1 C11 C10 -161.9(3) . . . . ?
C12 Fe1 C11 C10 -124.6(4) . . . . ?
C15 Fe1 C11 C10 117.1(4) . . . . ?
C14 Fe1 C11 C10 154.2(3) . . . . ?
C13 C14 C15 C11 0.4(4) . . . . ?
Fe1 C14 C15 C11 59.2(2) . . . . ?
C13 C14 C15 Fe1 -58.8(3) . . . . ?
C12 C11 C15 C14 0.1(4) . . . . ?
C10 C11 C15 C14 179.0(3) . . . . ?
Fe1 C11 C15 C14 -59.4(2) . . . . ?
C12 C11 C15 Fe1 59.5(2) . . . . ?
C10 C11 C15 Fe1 -121.6(3) . . . . ?
C17 Fe1 C15 C14 -81.7(3) . . . . ?
C20 Fe1 C15 C14 167.7(5) . . . . ?
C19 Fe1 C15 C14 -164.0(3) . . . . ?
C16 Fe1 C15 C14 -48.7(4) . . . . ?
C18 Fe1 C15 C14 -124.6(3) . . . . ?
C13 Fe1 C15 C14 37.5(2) . . . . ?
C12 Fe1 C15 C14 81.3(2) . . . . ?
C11 Fe1 C15 C14 119.6(3) . . . . ?
C17 Fe1 C15 C11 158.7(2) . . . . ?
C20 Fe1 C15 C11 48.2(6) . . . . ?
C19 Fe1 C15 C11 76.4(3) . . . . ?
C16 Fe1 C15 C11 -168.3(3) . . . . ?
C18 Fe1 C15 C11 115.9(2) . . . . ?
C13 Fe1 C15 C11 -82.1(2) . . . . ?
C12 Fe1 C15 C11 -38.27(19) . . . . ?
C14 Fe1 C15 C11 -119.6(3) . . . . ?
C12 C11 C10 O1 -151.9(3) . . . . ?
C15 C11 C10 O1 29.5(4) . . . . ?
Fe1 C11 C10 O1 -58.9(4) . . . . ?
C12 C11 C10 C9 31.2(5) . . . . ?
C15 C11 C10 C9 -147.5(3) . . . . ?
Fe1 C11 C10 C9 124.1(3) . . . . ?
C9 C10 O1 Ni1 5.9(5) . . . . ?
C11 C10 O1 Ni1 -171.0(2) . . . . ?
O2 Ni1 O1 C10 113.9(18) . . . . ?
N1 Ni1 O1 C10 -15.4(3) . . . . ?
N2 Ni1 O1 C10 164.8(3) . . . . ?
O1 C10 C9 C7 4.8(6) . . . . ?
C11 C10 C9 C7 -178.5(3) . . . . ?
C10 C9 C7 N1 1.1(5) . . . . ?
C10 C9 C7 C8 -176.4(3) . . . . ?
C9 C7 N1 C2 174.1(3) . . . . ?
C8 C7 N1 C2 -8.6(5) . . . . ?
C9 C7 N1 Ni1 -16.6(4) . . . . ?
C8 C7 N1 Ni1 160.7(2) . . . . ?
O1 Ni1 N1 C7 20.8(3) . . . . ?
O2 Ni1 N1 C7 -157.0(3) . . . . ?
O1 Ni1 N1 C2 -168.6(2) . . . . ?
O2 Ni1 N1 C2 13.6(2) . . . . ?
C7 N1 C2 C3 -29.0(5) . . . . ?
Ni1 N1 C2 C3 160.3(3) . . . . ?
C7 N1 C2 C1 157.0(3) . . . . ?
Ni1 N1 C2 C1 -13.7(3) . . . . ?
C1 C2 C3 C4 -6.4(5) . . . . ?
N1 C2 C3 C4 180.0(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 3.3(5) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C5 C6 C1 O2 172.3(3) . . . . ?
C5 C6 C1 C2 -6.0(5) . . . . ?
C3 C2 C1 O2 -169.0(3) . . . . ?
N1 C2 C1 O2 5.6(4) . . . . ?
C3 C2 C1 C6 9.4(5) . . . . ?
N1 C2 C1 C6 -175.9(3) . . . . ?
C6 C1 O2 Ni1 -172.9(3) . . . . ?
C2 C1 O2 Ni1 5.5(4) . . . . ?
N1 Ni1 O2 C1 -10.8(2) . . . . ?
N2 Ni1 O2 C1 168.8(2) . . . . ?
O1 Ni1 N2 C21 -169.3(3) . . . . ?
O2 Ni1 N2 C21 8.4(3) . . . . ?
O1 Ni1 N2 C25 9.3(3) . . . . ?
O2 Ni1 N2 C25 -172.9(3) . . . . ?
C25 N2 C21 C22 -1.2(5) . . . . ?
Ni1 N2 C21 C22 177.6(3) . . . . ?
N2 C21 C22 C23 0.6(6) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C21 N2 C25 C24 0.8(5) . . . . ?
Ni1 N2 C25 C24 -177.9(3) . . . . ?
C23 C24 C25 N2 0.2(5) . . . . ?
####################################################################### 
# 
# 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_NN96
_database_code_depnum_ccdc_archive 'CCDC 1058278'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C25 H22 Cu Fe N2 O2)'
_chemical_formula_sum            'C50 H44 Cu2 Fe2 N4 O4'
_chemical_formula_weight         1003.67
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   7.5792(5)
_cell_length_b                   23.0612(13)
_cell_length_c                   23.4845(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.527(2)
_cell_angle_gamma                90
_cell_volume                     4104.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      27.41
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  0.853


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_number            34974
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_reflns_number_total             34974
_reflns_number_gt                28210
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0430P)²+23.5648P] 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_number_reflns         34974
_refine_ls_number_parameters     562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1593
_refine_ls_wR_factor_gt          0.1438
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.118

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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 0.87931(7) 0.11536(2) 0.695191(19) 0.02371(11) Uani 1 1 d . . .
Cu1 Cu 0.38201(6) 0.100257(15) 0.528791(15) 0.01867(9) Uani 1 1 d . . .
N1 N 0.4166(3) 0.17922(11) 0.50134(10) 0.0182(6) Uani 1 1 d . . .
N2 N 0.3515(4) 0.01611(11) 0.55095(10) 0.0198(6) Uani 1 1 d . . .
O1 O 0.2196(3) 0.09312(9) 0.46671(9) 0.0243(5) Uani 1 1 d . . .
O2 O 0.5258(3) 0.11096(9) 0.59424(9) 0.0244(5) Uani 1 1 d . . .
C1 C 0.2407(4) 0.13616(14) 0.42945(14) 0.0223(7) Uani 1 1 d . . .
C2 C 0.3493(4) 0.18355(13) 0.44511(13) 0.0188(7) Uani 1 1 d . . .
C3 C 0.3944(5) 0.22501(14) 0.40412(13) 0.0243(7) Uani 1 1 d . . .
H3 H 0.4754 0.2551 0.4133 0.029 Uiso 1 1 calc R . .
C4 C 0.3197(5) 0.22191(15) 0.34970(14) 0.0279(8) Uani 1 1 d . . .
H4 H 0.35 0.2501 0.322 0.034 Uiso 1 1 calc R . .
C5 C 0.2014(5) 0.17801(16) 0.33552(14) 0.0290(8) Uani 1 1 d . . .
H5 H 0.1476 0.1774 0.2988 0.035 Uiso 1 1 calc R . .
C6 C 0.1621(5) 0.13529(14) 0.37475(13) 0.0249(8) Uani 1 1 d . . .
H6 H 0.0818 0.1052 0.3648 0.03 Uiso 1 1 calc R . .
C7 C 0.4643(4) 0.22297(13) 0.53428(13) 0.0193(7) Uani 1 1 d . . .
C8 C 0.4325(5) 0.28522(13) 0.51779(14) 0.0254(8) Uani 1 1 d . . .
H8A H 0.5353 0.3001 0.4974 0.038 Uiso 1 1 calc R . .
H8B H 0.4137 0.3084 0.5521 0.038 Uiso 1 1 calc R . .
H8C H 0.3279 0.2876 0.4931 0.038 Uiso 1 1 calc R . .
C9 C 0.5382(4) 0.21397(14) 0.58960(13) 0.0220(7) Uani 1 1 d . . .
H9 H 0.5672 0.2476 0.611 0.026 Uiso 1 1 calc R . .
C10 C 0.5718(4) 0.16112(14) 0.61513(13) 0.0187(7) Uani 1 1 d . . .
C11 C 0.6526(4) 0.15844(13) 0.67251(13) 0.0197(7) Uani 1 1 d . . .
C12 C 0.6171(5) 0.11334(15) 0.71217(14) 0.0297(8) Uani 1 1 d . . .
H12 H 0.5409 0.0812 0.7058 0.036 Uiso 1 1 calc R . .
C13 C 0.7149(5) 0.12452(18) 0.76286(14) 0.0346(9) Uani 1 1 d . . .
H13 H 0.7143 0.1015 0.7964 0.042 Uiso 1 1 calc R . .
C14 C 0.8140(5) 0.17609(17) 0.75456(14) 0.0331(9) Uani 1 1 d . . .
H14 H 0.8931 0.1933 0.7812 0.04 Uiso 1 1 calc R . .
C15 C 0.7733(4) 0.19715(15) 0.69921(14) 0.0268(8) Uani 1 1 d . . .
H15 H 0.8192 0.2315 0.6827 0.032 Uiso 1 1 calc R . .
C16 C 1.1024(6) 0.11744(19) 0.6486(2) 0.0511(12) Uani 1 1 d . . .
H16 H 1.1486 0.1509 0.6304 0.061 Uiso 1 1 calc R . .
C17 C 0.9860(7) 0.0790(2) 0.62479(18) 0.0570(15) Uani 1 1 d . . .
H17 H 0.9386 0.081 0.5873 0.068 Uiso 1 1 calc R . .
C18 C 0.9487(7) 0.03620(18) 0.6650(3) 0.0677(16) Uani 1 1 d . . .
H18 H 0.8715 0.0041 0.6602 0.081 Uiso 1 1 calc R . .
C19 C 1.0487(8) 0.0502(2) 0.7146(2) 0.0728(18) Uani 1 1 d . . .
H19 H 1.0506 0.029 0.7493 0.087 Uiso 1 1 calc R . .
C20 C 1.1421(7) 0.0998(2) 0.7034(2) 0.0648(16) Uani 1 1 d . . .
H20 H 1.2207 0.1188 0.729 0.078 Uiso 1 1 calc R . .
C21 C 0.2317(5) -0.01700(14) 0.52343(13) 0.0239(8) Uani 1 1 d . . .
H21 H 0.1664 -0.0006 0.4927 0.029 Uiso 1 1 calc R . .
C22 C 0.2006(5) -0.07363(15) 0.53830(14) 0.0291(8) Uani 1 1 d . . .
H22 H 0.1136 -0.0956 0.5185 0.035 Uiso 1 1 calc R . .
C23 C 0.2956(5) -0.09841(15) 0.58189(14) 0.0243(8) Uani 1 1 d . . .
H23 H 0.2757 -0.1375 0.5927 0.029 Uiso 1 1 calc R . .
C24 C 0.4218(5) -0.06488(15) 0.60982(14) 0.0279(8) Uani 1 1 d . . .
H24 H 0.491 -0.0809 0.6399 0.034 Uiso 1 1 calc R . .
C25 C 0.4451(5) -0.00829(14) 0.59335(13) 0.0247(8) Uani 1 1 d . . .
H25 H 0.5309 0.0145 0.6128 0.03 Uiso 1 1 calc R . .
Fe2 Fe 1.36938(7) 0.897167(19) 0.803217(18) 0.02095(11) Uani 1 1 d . . .
Cu2 Cu 0.87433(6) 0.903691(15) 0.964769(15) 0.01832(9) Uani 1 1 d . . .
C51 C 1.4894(5) 0.92028(18) 0.87810(15) 0.0367(10) Uani 1 1 d . . .
H51 H 1.4501 0.9106 0.9152 0.044 Uiso 1 1 calc R . .
C52 C 1.4404(6) 0.96974(16) 0.84776(19) 0.0436(11) Uani 1 1 d . . .
H52 H 1.3623 0.9994 0.86 0.052 Uiso 1 1 calc R . .
C53 C 1.5301(6) 0.9671(2) 0.7951(2) 0.0554(13) Uani 1 1 d . . .
H53 H 1.5235 0.9951 0.7654 0.066 Uiso 1 1 calc R . .
C54 C 1.6295(6) 0.9165(2) 0.79444(18) 0.0550(13) Uani 1 1 d . . .
H54 H 1.7023 0.9037 0.7642 0.066 Uiso 1 1 calc R . .
C55 C 1.6032(6) 0.88773(17) 0.84610(19) 0.0434(10) Uani 1 1 d . . .
H55 H 1.6551 0.8519 0.8571 0.052 Uiso 1 1 calc R . .
C56 C 1.1084(5) 0.90314(14) 0.78389(12) 0.0236(7) Uani 1 1 d . . .
H56 H 1.0352 0.9353 0.7927 0.028 Uiso 1 1 calc R . .
C57 C 1.2038(5) 0.89587(16) 0.73376(14) 0.0300(9) Uani 1 1 d . . .
H57 H 1.2041 0.9218 0.7023 0.036 Uiso 1 1 calc R . .
C58 C 1.2998(5) 0.84339(16) 0.73767(14) 0.0308(9) Uani 1 1 d . . .
H58 H 1.3776 0.8285 0.7098 0.037 Uiso 1 1 calc R . .
C59 C 1.2590(4) 0.81680(15) 0.79087(14) 0.0258(8) Uani 1 1 d . . .
H59 H 1.3034 0.7808 0.8046 0.031 Uiso 1 1 calc R . .
C60 C 1.1397(4) 0.85413(13) 0.81960(13) 0.0201(7) Uani 1 1 d . . .
C61 C 1.0582(4) 0.84735(14) 0.87657(13) 0.0206(7) Uani 1 1 d . . .
O62 O 1.0173(3) 0.89632(9) 0.90019(9) 0.0232(5) Uani 1 1 d . . .
C63 C 1.0266(4) 0.79291(14) 0.89857(13) 0.0214(7) Uani 1 1 d . . .
H63 H 1.0555 0.7606 0.8754 0.026 Uiso 1 1 calc R . .
C64 C 0.9551(4) 0.78115(13) 0.95258(13) 0.0186(7) Uani 1 1 d . . .
C65 C 0.9301(4) 0.71736(13) 0.96631(14) 0.0231(7) Uani 1 1 d . . .
H65A H 1.0365 0.7024 0.9853 0.035 Uiso 1 1 calc R . .
H65B H 0.9088 0.6957 0.931 0.035 Uiso 1 1 calc R . .
H65C H 0.8288 0.7128 0.9916 0.035 Uiso 1 1 calc R . .
N66 N 0.9087(3) 0.82327(11) 0.98812(10) 0.0189(6) Uani 1 1 d . . .
C67 C 0.8455(4) 0.81556(13) 1.04400(12) 0.0187(7) Uani 1 1 d . . .
C68 C 0.8927(4) 0.77259(13) 1.08295(13) 0.0220(7) Uani 1 1 d . . .
H68 H 0.9724 0.7429 1.072 0.026 Uiso 1 1 calc R . .
C69 C 0.8246(5) 0.77281(15) 1.13738(14) 0.0266(8) Uani 1 1 d . . .
H69 H 0.8572 0.7432 1.1636 0.032 Uiso 1 1 calc R . .
C70 C 0.7087(5) 0.81628(15) 1.15383(13) 0.0274(8) Uani 1 1 d . . .
H70 H 0.6583 0.8155 1.1907 0.033 Uiso 1 1 calc R . .
C71 C 0.6661(5) 0.86132(14) 1.11591(13) 0.0236(8) Uani 1 1 d . . .
H71 H 0.5863 0.8909 1.1271 0.028 Uiso 1 1 calc R . .
C72 C 0.7405(4) 0.86285(14) 1.06177(13) 0.0219(7) Uani 1 1 d . . .
O73 O 0.7160(3) 0.90791(9) 1.02669(9) 0.0239(5) Uani 1 1 d . . .
N74 N 0.8466(4) 0.98936(11) 0.94745(10) 0.0182(6) Uani 1 1 d . . .
C75 C 0.7301(4) 1.02123(14) 0.97602(13) 0.0223(7) Uani 1 1 d . . .
H75 H 0.6653 1.0035 1.0057 0.027 Uiso 1 1 calc R . .
C76 C 0.7003(5) 1.07895(15) 0.96398(14) 0.0287(8) Uani 1 1 d . . .
H76 H 0.6151 1.1003 0.9847 0.034 Uiso 1 1 calc R . .
C77 C 0.7959(5) 1.10537(14) 0.92142(14) 0.0259(8) Uani 1 1 d . . .
H77 H 0.7789 1.1453 0.9128 0.031 Uiso 1 1 calc R . .
C78 C 0.9151(5) 1.07301(14) 0.89194(13) 0.0232(8) Uani 1 1 d . . .
H78 H 0.9817 1.0899 0.8622 0.028 Uiso 1 1 calc R . .
C79 C 0.9376(4) 1.01521(14) 0.90607(13) 0.0223(7) Uani 1 1 d . . .
H79 H 1.0212 0.993 0.8855 0.027 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C16 2.024(4) . ?
Fe1 C19 2.026(4) . ?
Fe1 C17 2.029(4) . ?
Fe1 C18 2.029(4) . ?
Fe1 C12 2.031(4) . ?
Fe1 C20 2.031(5) . ?
Fe1 C13 2.039(4) . ?
Fe1 C14 2.040(3) . ?
Fe1 C11 2.051(3) . ?
Fe1 C15 2.053(3) . ?
Cu1 O2 1.892(2) . ?
Cu1 O1 1.907(2) . ?
Cu1 N1 1.950(3) . ?
Cu1 N2 2.023(2) . ?
N1 C7 1.320(4) . ?
N1 C2 1.415(4) . ?
N2 C25 1.341(4) . ?
N2 C21 1.347(4) . ?
O1 C1 1.334(4) . ?
O2 C10 1.303(4) . ?
C1 C6 1.411(4) . ?
C1 C2 1.415(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.395(4) . ?
C3 H3 0.95 . ?
C4 C5 1.391(5) . ?
C4 H4 0.95 . ?
C5 C6 1.383(5) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C9 1.425(4) . ?
C7 C8 1.506(4) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.381(4) . ?
C9 H9 0.95 . ?
C10 C11 1.477(4) . ?
C11 C15 1.420(4) . ?
C11 C12 1.423(4) . ?
C12 C13 1.420(5) . ?
C12 H12 0.95 . ?
C13 C14 1.421(5) . ?
C13 H13 0.95 . ?
C14 C15 1.419(5) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 C17 1.367(6) . ?
C16 C20 1.381(6) . ?
C16 H16 0.95 . ?
C17 C18 1.396(7) . ?
C17 H17 0.95 . ?
C18 C19 1.421(7) . ?
C18 H18 0.95 . ?
C19 C20 1.372(7) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C22 1.373(5) . ?
C21 H21 0.95 . ?
C22 C23 1.371(5) . ?
C22 H22 0.95 . ?
C23 C24 1.390(5) . ?
C23 H23 0.95 . ?
C24 C25 1.373(5) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
Fe2 C56 2.030(4) . ?
Fe2 C53 2.032(4) . ?
Fe2 C54 2.033(5) . ?
Fe2 C55 2.042(4) . ?
Fe2 C58 2.042(3) . ?
Fe2 C52 2.043(4) . ?
Fe2 C51 2.043(3) . ?
Fe2 C60 2.043(3) . ?
Fe2 C57 2.049(3) . ?
Fe2 C59 2.053(3) . ?
Cu2 O62 1.880(2) . ?
Cu2 O73 1.896(2) . ?
Cu2 N66 1.951(3) . ?
Cu2 N74 2.028(2) . ?
C51 C55 1.373(6) . ?
C51 C52 1.393(5) . ?
C51 H51 0.95 . ?
C52 C53 1.418(6) . ?
C52 H52 0.95 . ?
C53 C54 1.389(6) . ?
C53 H53 0.95 . ?
C54 C55 1.399(6) . ?
C54 H54 0.95 . ?
C55 H55 0.95 . ?
C56 C57 1.397(5) . ?
C56 C60 1.426(4) . ?
C56 H56 0.95 . ?
C57 C58 1.415(5) . ?
C57 H57 0.95 . ?
C58 C59 1.428(5) . ?
C58 H58 0.95 . ?
C59 C60 1.423(4) . ?
C59 H59 0.95 . ?
C60 C61 1.487(4) . ?
C61 O62 1.297(4) . ?
C61 C63 1.379(4) . ?
C63 C64 1.410(4) . ?
C63 H63 0.95 . ?
C64 N66 1.330(4) . ?
C64 C65 1.518(4) . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
N66 C67 1.412(4) . ?
C67 C68 1.393(4) . ?
C67 C72 1.415(5) . ?
C68 C69 1.383(4) . ?
C68 H68 0.95 . ?
C69 C70 1.390(5) . ?
C69 H69 0.95 . ?
C70 C71 1.404(4) . ?
C70 H70 0.95 . ?
C71 C72 1.396(4) . ?
C71 H71 0.95 . ?
C72 O73 1.338(4) . ?
N74 C75 1.335(4) . ?
N74 C79 1.337(4) . ?
C75 C76 1.379(5) . ?
C75 H75 0.95 . ?
C76 C77 1.381(5) . ?
C76 H76 0.95 . ?
C77 C78 1.365(5) . ?
C77 H77 0.95 . ?
C78 C79 1.384(4) . ?
C78 H78 0.95 . ?
C79 H79 0.95 . ?


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
C16 Fe1 C19 66.9(2) . . ?
C16 Fe1 C17 39.42(19) . . ?
C19 Fe1 C17 67.66(18) . . ?
C16 Fe1 C18 67.17(19) . . ?
C19 Fe1 C18 41.0(2) . . ?
C17 Fe1 C18 40.3(2) . . ?
C16 Fe1 C12 158.57(18) . . ?
C19 Fe1 C12 123.9(2) . . ?
C17 Fe1 C12 123.28(18) . . ?
C18 Fe1 C12 107.76(18) . . ?
C16 Fe1 C20 39.83(19) . . ?
C19 Fe1 C20 39.5(2) . . ?
C17 Fe1 C20 66.81(19) . . ?
C18 Fe1 C20 67.5(2) . . ?
C12 Fe1 C20 159.7(2) . . ?
C16 Fe1 C13 159.84(19) . . ?
C19 Fe1 C13 106.98(18) . . ?
C17 Fe1 C13 158.3(2) . . ?
C18 Fe1 C13 121.8(2) . . ?
C12 Fe1 C13 40.85(13) . . ?
C20 Fe1 C13 123.35(19) . . ?
C16 Fe1 C14 124.24(18) . . ?
C19 Fe1 C14 120.85(19) . . ?
C17 Fe1 C14 160.3(2) . . ?
C18 Fe1 C14 157.1(2) . . ?
C12 Fe1 C14 68.75(15) . . ?
C20 Fe1 C14 107.48(17) . . ?
C13 Fe1 C14 40.76(15) . . ?
C16 Fe1 C11 123.40(16) . . ?
C19 Fe1 C11 161.0(2) . . ?
C17 Fe1 C11 109.15(15) . . ?
C18 Fe1 C11 124.34(19) . . ?
C12 Fe1 C11 40.81(13) . . ?
C20 Fe1 C11 158.2(2) . . ?
C13 Fe1 C11 68.64(14) . . ?
C14 Fe1 C11 68.71(13) . . ?
C16 Fe1 C15 109.43(16) . . ?
C19 Fe1 C15 156.8(2) . . ?
C17 Fe1 C15 125.21(17) . . ?
C18 Fe1 C15 161.0(2) . . ?
C12 Fe1 C15 68.14(14) . . ?
C20 Fe1 C15 122.84(19) . . ?
C13 Fe1 C15 68.08(15) . . ?
C14 Fe1 C15 40.57(13) . . ?
C11 Fe1 C15 40.48(12) . . ?
O2 Cu1 O1 174.52(10) . . ?
O2 Cu1 N1 93.92(10) . . ?
O1 Cu1 N1 85.16(10) . . ?
O2 Cu1 N2 89.00(10) . . ?
O1 Cu1 N2 92.26(10) . . ?
N1 Cu1 N2 175.39(10) . . ?
C7 N1 C2 126.0(3) . . ?
C7 N1 Cu1 123.8(2) . . ?
C2 N1 Cu1 109.0(2) . . ?
C25 N2 C21 117.9(3) . . ?
C25 N2 Cu1 122.2(2) . . ?
C21 N2 Cu1 119.9(2) . . ?
C1 O1 Cu1 110.9(2) . . ?
C10 O2 Cu1 124.9(2) . . ?
O1 C1 C6 122.3(3) . . ?
O1 C1 C2 118.5(3) . . ?
C6 C1 C2 119.2(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 N1 127.0(3) . . ?
C1 C2 N1 113.1(3) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120 . . ?
C4 C5 H5 120 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
N1 C7 C9 121.7(3) . . ?
N1 C7 C8 122.4(3) . . ?
C9 C7 C8 115.7(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C7 126.4(3) . . ?
C10 C9 H9 116.8 . . ?
C7 C9 H9 116.8 . . ?
O2 C10 C9 124.9(3) . . ?
O2 C10 C11 114.4(3) . . ?
C15 C11 C12 107.2(3) . . ?
C15 C11 C10 129.6(3) . . ?
C12 C11 C10 123.3(3) . . ?
C15 C11 Fe1 69.83(19) . . ?
C12 C11 Fe1 68.8(2) . . ?
C10 C11 Fe1 126.7(2) . . ?
C13 C12 C11 108.4(3) . . ?
C13 C12 Fe1 69.9(2) . . ?
C11 C12 Fe1 70.3(2) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
Fe1 C12 H12 125.5 . . ?
C12 C13 C14 108.0(3) . . ?
C12 C13 Fe1 69.3(2) . . ?
C14 C13 Fe1 69.7(2) . . ?
C12 C13 H13 126 . . ?
C14 C13 H13 126 . . ?
Fe1 C13 H13 126.6 . . ?
C15 C14 C13 107.5(3) . . ?
C15 C14 Fe1 70.19(19) . . ?
C13 C14 Fe1 69.6(2) . . ?
C15 C14 H14 126.2 . . ?
C13 C14 H14 126.2 . . ?
Fe1 C14 H14 125.6 . . ?
C14 C15 C11 108.9(3) . . ?
C14 C15 Fe1 69.2(2) . . ?
C11 C15 Fe1 69.69(19) . . ?
C14 C15 H15 125.6 . . ?
C11 C15 H15 125.6 . . ?
Fe1 C15 H15 127.1 . . ?
C17 C16 C20 108.9(4) . . ?
C17 C16 Fe1 70.5(3) . . ?
C20 C16 Fe1 70.4(3) . . ?
C17 C16 H16 125.6 . . ?
C20 C16 H16 125.6 . . ?
Fe1 C16 H16 125.1 . . ?
C16 C17 C18 108.4(4) . . ?
C16 C17 Fe1 70.1(2) . . ?
C18 C17 Fe1 69.9(3) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
Fe1 C17 H17 125.8 . . ?
C17 C18 C19 106.5(4) . . ?
C17 C18 Fe1 69.9(2) . . ?
C19 C18 Fe1 69.4(3) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
Fe1 C18 H18 125.6 . . ?
C20 C19 C18 107.7(4) . . ?
C20 C19 Fe1 70.4(3) . . ?
C18 C19 Fe1 69.6(3) . . ?
C20 C19 H19 126.1 . . ?
C18 C19 H19 126.1 . . ?
Fe1 C19 H19 125.4 . . ?
C19 C20 C16 108.4(4) . . ?
C19 C20 Fe1 70.0(3) . . ?
C16 C20 Fe1 69.8(3) . . ?
C19 C20 H20 125.8 . . ?
C16 C20 H20 125.8 . . ?
Fe1 C20 H20 126 . . ?
N2 C21 C22 122.2(3) . . ?
N2 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 118.4(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N2 C25 C24 122.7(3) . . ?
N2 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C56 Fe2 C53 120.59(18) . . ?
C56 Fe2 C54 154.95(17) . . ?
C53 Fe2 C54 39.96(18) . . ?
C56 Fe2 C55 163.14(16) . . ?
C53 Fe2 C55 67.20(17) . . ?
C54 Fe2 C55 40.14(17) . . ?
C56 Fe2 C58 68.17(14) . . ?
C53 Fe2 C58 124.21(17) . . ?
C54 Fe2 C58 107.51(16) . . ?
C55 Fe2 C58 121.60(16) . . ?
C56 Fe2 C52 108.09(16) . . ?
C53 Fe2 C52 40.74(17) . . ?
C54 Fe2 C52 67.73(17) . . ?
C55 Fe2 C52 67.13(16) . . ?
C58 Fe2 C52 161.50(16) . . ?
C56 Fe2 C51 126.87(15) . . ?
C53 Fe2 C51 67.12(17) . . ?
C54 Fe2 C51 66.77(17) . . ?
C55 Fe2 C51 39.27(16) . . ?
C58 Fe2 C51 156.49(16) . . ?
C52 Fe2 C51 39.87(15) . . ?
C56 Fe2 C60 40.98(12) . . ?
C53 Fe2 C60 156.35(18) . . ?
C54 Fe2 C60 162.55(18) . . ?
C55 Fe2 C60 126.33(15) . . ?
C58 Fe2 C60 68.43(13) . . ?
C52 Fe2 C60 121.49(16) . . ?
C51 Fe2 C60 109.75(14) . . ?
C56 Fe2 C57 40.05(13) . . ?
C53 Fe2 C57 107.46(17) . . ?
C54 Fe2 C57 120.65(17) . . ?
C55 Fe2 C57 155.99(17) . . ?
C58 Fe2 C57 40.46(14) . . ?
C52 Fe2 C57 125.17(16) . . ?
C51 Fe2 C57 162.46(16) . . ?
C60 Fe2 C57 68.05(13) . . ?
C56 Fe2 C59 68.58(14) . . ?
C53 Fe2 C59 161.35(18) . . ?
C54 Fe2 C59 125.30(17) . . ?
C55 Fe2 C59 108.91(15) . . ?
C58 Fe2 C59 40.82(13) . . ?
C52 Fe2 C59 156.48(16) . . ?
C51 Fe2 C59 122.32(15) . . ?
C60 Fe2 C59 40.66(12) . . ?
C57 Fe2 C59 68.20(14) . . ?
O62 Cu2 O73 175.46(10) . . ?
O62 Cu2 N66 93.69(10) . . ?
O73 Cu2 N66 85.24(10) . . ?
O62 Cu2 N74 89.18(10) . . ?
O73 Cu2 N74 92.22(10) . . ?
N66 Cu2 N74 174.90(10) . . ?
C55 C51 C52 109.5(4) . . ?
C55 C51 Fe2 70.3(2) . . ?
C52 C51 Fe2 70.1(2) . . ?
C55 C51 H51 125.3 . . ?
C52 C51 H51 125.3 . . ?
Fe2 C51 H51 126 . . ?
C51 C52 C53 106.5(4) . . ?
C51 C52 Fe2 70.1(2) . . ?
C53 C52 Fe2 69.2(2) . . ?
C51 C52 H52 126.8 . . ?
C53 C52 H52 126.8 . . ?
Fe2 C52 H52 125.6 . . ?
C54 C53 C52 108.0(4) . . ?
C54 C53 Fe2 70.1(2) . . ?
C52 C53 Fe2 70.1(2) . . ?
C54 C53 H53 126 . . ?
C52 C53 H53 126 . . ?
Fe2 C53 H53 125.5 . . ?
C53 C54 C55 108.0(4) . . ?
C53 C54 Fe2 70.0(3) . . ?
C55 C54 Fe2 70.3(2) . . ?
C53 C54 H54 126 . . ?
C55 C54 H54 126 . . ?
Fe2 C54 H54 125.3 . . ?
C51 C55 C54 108.1(4) . . ?
C51 C55 Fe2 70.4(2) . . ?
C54 C55 Fe2 69.6(3) . . ?
C51 C55 H55 126 . . ?
C54 C55 H55 126 . . ?
Fe2 C55 H55 125.6 . . ?
C57 C56 C60 108.4(3) . . ?
C57 C56 Fe2 70.7(2) . . ?
C60 C56 Fe2 70.02(19) . . ?
C57 C56 H56 125.8 . . ?
C60 C56 H56 125.8 . . ?
Fe2 C56 H56 125.1 . . ?
C56 C57 C58 108.5(3) . . ?
C56 C57 Fe2 69.22(19) . . ?
C58 C57 Fe2 69.51(19) . . ?
C56 C57 H57 125.7 . . ?
C58 C57 H57 125.7 . . ?
Fe2 C57 H57 127.1 . . ?
C57 C58 C59 108.0(3) . . ?
C57 C58 Fe2 70.0(2) . . ?
C59 C58 Fe2 69.98(19) . . ?
C57 C58 H58 126 . . ?
C59 C58 H58 126 . . ?
Fe2 C58 H58 125.6 . . ?
C60 C59 C58 107.4(3) . . ?
C60 C59 Fe2 69.32(19) . . ?
C58 C59 Fe2 69.20(19) . . ?
C60 C59 H59 126.3 . . ?
C58 C59 H59 126.3 . . ?
Fe2 C59 H59 126.7 . . ?
C59 C60 C56 107.7(3) . . ?
C59 C60 C61 129.3(3) . . ?
C56 C60 C61 123.0(3) . . ?
C59 C60 Fe2 70.03(19) . . ?
C56 C60 Fe2 68.99(19) . . ?
C61 C60 Fe2 125.6(2) . . ?
O62 C61 C63 126.1(3) . . ?
O62 C61 C60 113.3(3) . . ?
C63 C61 C60 120.5(3) . . ?
C61 O62 Cu2 124.4(2) . . ?
C61 C63 C64 125.5(3) . . ?
C61 C63 H63 117.2 . . ?
C64 C63 H63 117.2 . . ?
N66 C64 C63 122.0(3) . . ?
N66 C64 C65 122.7(3) . . ?
C63 C64 C65 115.3(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 N66 C67 125.8(3) . . ?
C64 N66 Cu2 123.6(2) . . ?
C67 N66 Cu2 109.6(2) . . ?
C68 C67 N66 127.8(3) . . ?
C68 C67 C72 119.8(3) . . ?
N66 C67 C72 111.9(3) . . ?
C69 C68 C67 120.6(3) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 120.1(3) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C69 C70 C71 120.0(3) . . ?
C69 C70 H70 120 . . ?
C71 C70 H70 120 . . ?
C72 C71 C70 120.3(3) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
O73 C72 C71 121.7(3) . . ?
O73 C72 C67 119.5(3) . . ?
C71 C72 C67 118.8(3) . . ?
C72 O73 Cu2 110.3(2) . . ?
C75 N74 C79 117.9(3) . . ?
C75 N74 Cu2 120.2(2) . . ?
C79 N74 Cu2 121.8(2) . . ?
N74 C75 C76 122.4(3) . . ?
N74 C75 H75 118.8 . . ?
C76 C75 H75 118.8 . . ?
C75 C76 C77 119.2(3) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C78 C77 C76 118.7(3) . . ?
C78 C77 H77 120.7 . . ?
C76 C77 H77 120.7 . . ?
C77 C78 C79 119.1(3) . . ?
C77 C78 H78 120.5 . . ?
C79 C78 H78 120.5 . . ?
N74 C79 C78 122.7(3) . . ?
N74 C79 H79 118.6 . . ?
C78 C79 H79 118.6 . . ?


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
O2 Cu1 N1 C7 -22.3(3) . . . . ?
O1 Cu1 N1 C7 152.3(3) . . . . ?
O2 Cu1 N1 C2 169.3(2) . . . . ?
O1 Cu1 N1 C2 -16.1(2) . . . . ?
O2 Cu1 N2 C25 -8.9(3) . . . . ?
O1 Cu1 N2 C25 176.4(3) . . . . ?
O2 Cu1 N2 C21 169.8(3) . . . . ?
O1 Cu1 N2 C21 -4.9(3) . . . . ?
N1 Cu1 O1 C1 15.0(2) . . . . ?
N2 Cu1 O1 C1 -161.1(2) . . . . ?
N1 Cu1 O2 C10 17.6(3) . . . . ?
N2 Cu1 O2 C10 -165.9(3) . . . . ?
Cu1 O1 C1 C6 167.5(3) . . . . ?
Cu1 O1 C1 C2 -11.0(4) . . . . ?
O1 C1 C2 C3 170.8(3) . . . . ?
C6 C1 C2 C3 -7.7(5) . . . . ?
O1 C1 C2 N1 -2.5(4) . . . . ?
C6 C1 C2 N1 179.0(3) . . . . ?
C7 N1 C2 C3 33.5(5) . . . . ?
Cu1 N1 C2 C3 -158.4(3) . . . . ?
C7 N1 C2 C1 -153.8(3) . . . . ?
Cu1 N1 C2 C1 14.3(3) . . . . ?
C1 C2 C3 C4 5.5(5) . . . . ?
N1 C2 C3 C4 177.8(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 -2.7(5) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
O1 C1 C6 C5 -173.6(3) . . . . ?
C2 C1 C6 C5 4.8(5) . . . . ?
C2 N1 C7 C9 -177.2(3) . . . . ?
Cu1 N1 C7 C9 16.4(4) . . . . ?
C2 N1 C7 C8 7.3(5) . . . . ?
Cu1 N1 C7 C8 -159.1(2) . . . . ?
N1 C7 C9 C10 1.1(5) . . . . ?
C8 C7 C9 C10 176.9(3) . . . . ?
Cu1 O2 C10 C9 -7.1(5) . . . . ?
Cu1 O2 C10 C11 167.9(2) . . . . ?
C7 C9 C10 O2 -6.5(5) . . . . ?
C7 C9 C10 C11 178.7(3) . . . . ?
O2 C10 C11 C15 153.8(3) . . . . ?
C9 C10 C11 C15 -30.9(5) . . . . ?
O2 C10 C11 C12 -26.6(4) . . . . ?
C9 C10 C11 C12 148.7(3) . . . . ?
O2 C10 C11 Fe1 60.6(4) . . . . ?
C9 C10 C11 Fe1 -124.2(3) . . . . ?
C16 Fe1 C11 C15 -80.9(3) . . . . ?
C19 Fe1 C11 C15 160.9(5) . . . . ?
C17 Fe1 C11 C15 -122.2(3) . . . . ?
C18 Fe1 C11 C15 -164.4(3) . . . . ?
C12 Fe1 C11 C15 118.7(3) . . . . ?
C20 Fe1 C11 C15 -47.0(5) . . . . ?
C13 Fe1 C11 C15 80.8(2) . . . . ?
C14 Fe1 C11 C15 36.9(2) . . . . ?
C16 Fe1 C11 C12 160.5(2) . . . . ?
C19 Fe1 C11 C12 42.3(6) . . . . ?
C17 Fe1 C11 C12 119.1(2) . . . . ?
C18 Fe1 C11 C12 76.9(3) . . . . ?
C20 Fe1 C11 C12 -165.6(4) . . . . ?
C13 Fe1 C11 C12 -37.8(2) . . . . ?
C14 Fe1 C11 C12 -81.7(2) . . . . ?
C15 Fe1 C11 C12 -118.7(3) . . . . ?
C16 Fe1 C11 C10 44.0(4) . . . . ?
C19 Fe1 C11 C10 -74.2(6) . . . . ?
C17 Fe1 C11 C10 2.7(4) . . . . ?
C18 Fe1 C11 C10 -39.5(4) . . . . ?
C12 Fe1 C11 C10 -116.4(4) . . . . ?
C20 Fe1 C11 C10 78.0(5) . . . . ?
C13 Fe1 C11 C10 -154.3(3) . . . . ?
C14 Fe1 C11 C10 161.8(3) . . . . ?
C15 Fe1 C11 C10 124.9(4) . . . . ?
C15 C11 C12 C13 0.2(4) . . . . ?
C10 C11 C12 C13 -179.5(3) . . . . ?
Fe1 C11 C12 C13 59.8(3) . . . . ?
C15 C11 C12 Fe1 -59.6(2) . . . . ?
C10 C11 C12 Fe1 120.8(3) . . . . ?
C16 Fe1 C12 C13 -169.0(4) . . . . ?
C19 Fe1 C12 C13 76.1(3) . . . . ?
C17 Fe1 C12 C13 160.0(3) . . . . ?
C18 Fe1 C12 C13 118.5(3) . . . . ?
C20 Fe1 C12 C13 45.5(5) . . . . ?
C14 Fe1 C12 C13 -37.5(2) . . . . ?
C11 Fe1 C12 C13 -119.2(3) . . . . ?
C15 Fe1 C12 C13 -81.3(2) . . . . ?
C16 Fe1 C12 C11 -49.8(5) . . . . ?
C19 Fe1 C12 C11 -164.7(2) . . . . ?
C17 Fe1 C12 C11 -80.8(3) . . . . ?
C18 Fe1 C12 C11 -122.4(3) . . . . ?
C20 Fe1 C12 C11 164.6(4) . . . . ?
C13 Fe1 C12 C11 119.2(3) . . . . ?
C14 Fe1 C12 C11 81.6(2) . . . . ?
C15 Fe1 C12 C11 37.86(18) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
Fe1 C12 C13 C14 59.1(3) . . . . ?
C11 C12 C13 Fe1 -60.1(3) . . . . ?
C16 Fe1 C13 C12 168.3(4) . . . . ?
C19 Fe1 C13 C12 -122.6(3) . . . . ?
C17 Fe1 C13 C12 -50.5(5) . . . . ?
C18 Fe1 C13 C12 -80.3(3) . . . . ?
C20 Fe1 C13 C12 -162.7(2) . . . . ?
C14 Fe1 C13 C12 119.5(3) . . . . ?
C11 Fe1 C13 C12 37.8(2) . . . . ?
C15 Fe1 C13 C12 81.5(2) . . . . ?
C16 Fe1 C13 C14 48.7(6) . . . . ?
C19 Fe1 C13 C14 117.8(3) . . . . ?
C17 Fe1 C13 C14 -170.1(4) . . . . ?
C18 Fe1 C13 C14 160.2(3) . . . . ?
C12 Fe1 C13 C14 -119.5(3) . . . . ?
C20 Fe1 C13 C14 77.7(3) . . . . ?
C11 Fe1 C13 C14 -81.8(2) . . . . ?
C15 Fe1 C13 C14 -38.1(2) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
Fe1 C13 C14 C15 60.2(2) . . . . ?
C12 C13 C14 Fe1 -58.8(3) . . . . ?
C16 Fe1 C14 C15 79.9(3) . . . . ?
C19 Fe1 C14 C15 161.5(3) . . . . ?
C17 Fe1 C14 C15 50.6(6) . . . . ?
C18 Fe1 C14 C15 -166.2(4) . . . . ?
C12 Fe1 C14 C15 -80.8(2) . . . . ?
C20 Fe1 C14 C15 120.4(3) . . . . ?
C13 Fe1 C14 C15 -118.4(3) . . . . ?
C11 Fe1 C14 C15 -36.9(2) . . . . ?
C16 Fe1 C14 C13 -161.7(2) . . . . ?
C19 Fe1 C14 C13 -80.1(3) . . . . ?
C17 Fe1 C14 C13 169.0(4) . . . . ?
C18 Fe1 C14 C13 -47.8(5) . . . . ?
C12 Fe1 C14 C13 37.6(2) . . . . ?
C20 Fe1 C14 C13 -121.2(3) . . . . ?
C11 Fe1 C14 C13 81.6(2) . . . . ?
C15 Fe1 C14 C13 118.4(3) . . . . ?
C13 C14 C15 C11 -1.3(4) . . . . ?
Fe1 C14 C15 C11 58.6(2) . . . . ?
C13 C14 C15 Fe1 -59.8(2) . . . . ?
C12 C11 C15 C14 0.7(4) . . . . ?
C10 C11 C15 C14 -179.7(3) . . . . ?
Fe1 C11 C15 C14 -58.3(2) . . . . ?
C12 C11 C15 Fe1 58.9(2) . . . . ?
C10 C11 C15 Fe1 -121.4(3) . . . . ?
C16 Fe1 C15 C14 -120.4(3) . . . . ?
C19 Fe1 C15 C14 -43.7(5) . . . . ?
C17 Fe1 C15 C14 -161.4(3) . . . . ?
C18 Fe1 C15 C14 163.5(5) . . . . ?
C12 Fe1 C15 C14 82.4(2) . . . . ?
C20 Fe1 C15 C14 -78.2(3) . . . . ?
C13 Fe1 C15 C14 38.2(2) . . . . ?
C11 Fe1 C15 C14 120.6(3) . . . . ?
C16 Fe1 C15 C11 119.1(2) . . . . ?
C19 Fe1 C15 C11 -164.3(4) . . . . ?
C17 Fe1 C15 C11 78.0(3) . . . . ?
C18 Fe1 C15 C11 42.9(6) . . . . ?
C12 Fe1 C15 C11 -38.16(18) . . . . ?
C20 Fe1 C15 C11 161.2(2) . . . . ?
C13 Fe1 C15 C11 -82.3(2) . . . . ?
C14 Fe1 C15 C11 -120.6(3) . . . . ?
C19 Fe1 C16 C17 82.4(3) . . . . ?
C18 Fe1 C16 C17 37.7(3) . . . . ?
C12 Fe1 C16 C17 -42.7(6) . . . . ?
C20 Fe1 C16 C17 119.4(4) . . . . ?
C13 Fe1 C16 C17 158.6(4) . . . . ?
C14 Fe1 C16 C17 -165.0(3) . . . . ?
C11 Fe1 C16 C17 -79.4(3) . . . . ?
C15 Fe1 C16 C17 -122.3(3) . . . . ?
C19 Fe1 C16 C20 -37.0(3) . . . . ?
C17 Fe1 C16 C20 -119.4(4) . . . . ?
C18 Fe1 C16 C20 -81.7(3) . . . . ?
C12 Fe1 C16 C20 -162.1(4) . . . . ?
C13 Fe1 C16 C20 39.2(6) . . . . ?
C14 Fe1 C16 C20 75.6(3) . . . . ?
C11 Fe1 C16 C20 161.2(3) . . . . ?
C15 Fe1 C16 C20 118.4(3) . . . . ?
C20 C16 C17 C18 0.6(5) . . . . ?
Fe1 C16 C17 C18 -59.6(3) . . . . ?
C20 C16 C17 Fe1 60.2(3) . . . . ?
C19 Fe1 C17 C16 -80.4(3) . . . . ?
C18 Fe1 C17 C16 -119.4(4) . . . . ?
C12 Fe1 C17 C16 162.7(3) . . . . ?
C20 Fe1 C17 C16 -37.4(3) . . . . ?
C13 Fe1 C17 C16 -160.1(4) . . . . ?
C14 Fe1 C17 C16 39.5(6) . . . . ?
C11 Fe1 C17 C16 119.7(3) . . . . ?
C15 Fe1 C17 C16 77.4(3) . . . . ?
C16 Fe1 C17 C18 119.4(4) . . . . ?
C19 Fe1 C17 C18 39.0(3) . . . . ?
C12 Fe1 C17 C18 -77.8(3) . . . . ?
C20 Fe1 C17 C18 82.0(3) . . . . ?
C13 Fe1 C17 C18 -40.7(6) . . . . ?
C14 Fe1 C17 C18 158.9(4) . . . . ?
C11 Fe1 C17 C18 -120.9(3) . . . . ?
C15 Fe1 C17 C18 -163.2(3) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
Fe1 C17 C18 C19 -60.0(3) . . . . ?
C16 C17 C18 Fe1 59.7(3) . . . . ?
C16 Fe1 C18 C17 -36.9(3) . . . . ?
C19 Fe1 C18 C17 -117.5(4) . . . . ?
C12 Fe1 C18 C17 120.9(3) . . . . ?
C20 Fe1 C18 C17 -80.2(3) . . . . ?
C13 Fe1 C18 C17 163.5(3) . . . . ?
C14 Fe1 C18 C17 -161.8(4) . . . . ?
C11 Fe1 C18 C17 78.9(3) . . . . ?
C15 Fe1 C18 C17 46.6(7) . . . . ?
C16 Fe1 C18 C19 80.6(3) . . . . ?
C17 Fe1 C18 C19 117.5(4) . . . . ?
C12 Fe1 C18 C19 -121.6(3) . . . . ?
C20 Fe1 C18 C19 37.3(3) . . . . ?
C13 Fe1 C18 C19 -79.0(3) . . . . ?
C14 Fe1 C18 C19 -44.3(6) . . . . ?
C11 Fe1 C18 C19 -163.6(3) . . . . ?
C15 Fe1 C18 C19 164.0(5) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
Fe1 C18 C19 C20 -60.4(3) . . . . ?
C17 C18 C19 Fe1 60.3(3) . . . . ?
C16 Fe1 C19 C20 37.3(3) . . . . ?
C17 Fe1 C19 C20 80.2(3) . . . . ?
C18 Fe1 C19 C20 118.5(4) . . . . ?
C12 Fe1 C19 C20 -163.8(3) . . . . ?
C13 Fe1 C19 C20 -122.2(3) . . . . ?
C14 Fe1 C19 C20 -80.0(3) . . . . ?
C11 Fe1 C19 C20 164.2(4) . . . . ?
C15 Fe1 C19 C20 -48.4(6) . . . . ?
C16 Fe1 C19 C18 -81.2(3) . . . . ?
C17 Fe1 C19 C18 -38.3(3) . . . . ?
C12 Fe1 C19 C18 77.7(3) . . . . ?
C20 Fe1 C19 C18 -118.5(4) . . . . ?
C13 Fe1 C19 C18 119.3(3) . . . . ?
C14 Fe1 C19 C18 161.6(3) . . . . ?
C11 Fe1 C19 C18 45.7(6) . . . . ?
C15 Fe1 C19 C18 -166.9(4) . . . . ?
C18 C19 C20 C16 0.5(5) . . . . ?
Fe1 C19 C20 C16 -59.4(3) . . . . ?
C18 C19 C20 Fe1 59.9(3) . . . . ?
C17 C16 C20 C19 -0.6(5) . . . . ?
Fe1 C16 C20 C19 59.6(3) . . . . ?
C17 C16 C20 Fe1 -60.2(3) . . . . ?
C16 Fe1 C20 C19 -119.5(4) . . . . ?
C17 Fe1 C20 C19 -82.5(3) . . . . ?
C18 Fe1 C20 C19 -38.6(3) . . . . ?
C12 Fe1 C20 C19 41.7(6) . . . . ?
C13 Fe1 C20 C19 75.6(3) . . . . ?
C14 Fe1 C20 C19 117.6(3) . . . . ?
C11 Fe1 C20 C19 -166.2(4) . . . . ?
C15 Fe1 C20 C19 159.5(3) . . . . ?
C19 Fe1 C20 C16 119.5(4) . . . . ?
C17 Fe1 C20 C16 37.0(3) . . . . ?
C18 Fe1 C20 C16 80.9(3) . . . . ?
C12 Fe1 C20 C16 161.2(4) . . . . ?
C13 Fe1 C20 C16 -164.9(3) . . . . ?
C14 Fe1 C20 C16 -122.9(3) . . . . ?
C11 Fe1 C20 C16 -46.7(5) . . . . ?
C15 Fe1 C20 C16 -81.0(3) . . . . ?
C25 N2 C21 C22 1.5(5) . . . . ?
Cu1 N2 C21 C22 -177.3(3) . . . . ?
N2 C21 C22 C23 -1.2(5) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C21 N2 C25 C24 -0.7(5) . . . . ?
Cu1 N2 C25 C24 178.1(3) . . . . ?
C23 C24 C25 N2 -0.5(5) . . . . ?
C56 Fe2 C51 C55 166.6(2) . . . . ?
C53 Fe2 C51 C55 -81.5(3) . . . . ?
C54 Fe2 C51 C55 -37.9(3) . . . . ?
C58 Fe2 C51 C55 42.6(5) . . . . ?
C52 Fe2 C51 C55 -120.4(4) . . . . ?
C60 Fe2 C51 C55 123.7(2) . . . . ?
C59 Fe2 C51 C55 80.3(3) . . . . ?
C56 Fe2 C51 C52 -73.0(3) . . . . ?
C53 Fe2 C51 C52 39.0(3) . . . . ?
C54 Fe2 C51 C52 82.6(3) . . . . ?
C55 Fe2 C51 C52 120.4(4) . . . . ?
C58 Fe2 C51 C52 163.0(4) . . . . ?
C60 Fe2 C51 C52 -115.8(3) . . . . ?
C57 Fe2 C51 C52 -36.3(6) . . . . ?
C59 Fe2 C51 C52 -159.2(2) . . . . ?
C55 C51 C52 C53 -0.5(4) . . . . ?
Fe2 C51 C52 C53 -59.9(3) . . . . ?
C55 C51 C52 Fe2 59.4(3) . . . . ?
C56 Fe2 C52 C51 126.4(2) . . . . ?
C53 Fe2 C52 C51 -117.4(4) . . . . ?
C54 Fe2 C52 C51 -79.9(3) . . . . ?
C55 Fe2 C52 C51 -36.3(3) . . . . ?
C58 Fe2 C52 C51 -158.4(5) . . . . ?
C60 Fe2 C52 C51 83.4(3) . . . . ?
C57 Fe2 C52 C51 167.4(2) . . . . ?
C59 Fe2 C52 C51 48.6(5) . . . . ?
C56 Fe2 C52 C53 -116.2(3) . . . . ?
C54 Fe2 C52 C53 37.5(3) . . . . ?
C55 Fe2 C52 C53 81.1(3) . . . . ?
C58 Fe2 C52 C53 -41.0(6) . . . . ?
C51 Fe2 C52 C53 117.4(4) . . . . ?
C60 Fe2 C52 C53 -159.2(3) . . . . ?
C57 Fe2 C52 C53 -75.2(3) . . . . ?
C59 Fe2 C52 C53 166.1(4) . . . . ?
C51 C52 C53 C54 0.4(5) . . . . ?
Fe2 C52 C53 C54 -60.1(3) . . . . ?
C51 C52 C53 Fe2 60.5(3) . . . . ?
C56 Fe2 C53 C54 -158.9(2) . . . . ?
C55 Fe2 C53 C54 37.9(3) . . . . ?
C58 Fe2 C53 C54 -75.8(3) . . . . ?
C52 Fe2 C53 C54 118.8(4) . . . . ?
C51 Fe2 C53 C54 80.6(3) . . . . ?
C60 Fe2 C53 C54 167.8(3) . . . . ?
C57 Fe2 C53 C54 -117.2(3) . . . . ?
C59 Fe2 C53 C54 -43.7(6) . . . . ?
C56 Fe2 C53 C52 82.3(3) . . . . ?
C54 Fe2 C53 C52 -118.8(4) . . . . ?
C55 Fe2 C53 C52 -80.9(3) . . . . ?
C58 Fe2 C53 C52 165.4(2) . . . . ?
C51 Fe2 C53 C52 -38.1(3) . . . . ?
C60 Fe2 C53 C52 49.0(5) . . . . ?
C57 Fe2 C53 C52 124.1(3) . . . . ?
C59 Fe2 C53 C52 -162.5(4) . . . . ?
C52 C53 C54 C55 -0.2(5) . . . . ?
Fe2 C53 C54 C55 -60.3(3) . . . . ?
C52 C53 C54 Fe2 60.0(3) . . . . ?
C56 Fe2 C54 C53 47.0(5) . . . . ?
C55 Fe2 C54 C53 -118.6(4) . . . . ?
C58 Fe2 C54 C53 122.8(3) . . . . ?
C52 Fe2 C54 C53 -38.2(3) . . . . ?
C51 Fe2 C54 C53 -81.6(3) . . . . ?
C60 Fe2 C54 C53 -163.6(4) . . . . ?
C57 Fe2 C54 C53 80.6(3) . . . . ?
C59 Fe2 C54 C53 164.3(2) . . . . ?
C56 Fe2 C54 C55 165.7(3) . . . . ?
C53 Fe2 C54 C55 118.6(4) . . . . ?
C58 Fe2 C54 C55 -118.6(2) . . . . ?
C52 Fe2 C54 C55 80.5(3) . . . . ?
C51 Fe2 C54 C55 37.1(2) . . . . ?
C60 Fe2 C54 C55 -44.9(6) . . . . ?
C57 Fe2 C54 C55 -160.8(2) . . . . ?
C59 Fe2 C54 C55 -77.1(3) . . . . ?
C52 C51 C55 C54 0.4(5) . . . . ?
Fe2 C51 C55 C54 59.6(3) . . . . ?
C52 C51 C55 Fe2 -59.3(3) . . . . ?
C53 C54 C55 C51 -0.1(5) . . . . ?
Fe2 C54 C55 C51 -60.2(3) . . . . ?
C53 C54 C55 Fe2 60.1(3) . . . . ?
C56 Fe2 C55 C51 -39.9(6) . . . . ?
C53 Fe2 C55 C51 81.2(3) . . . . ?
C54 Fe2 C55 C51 118.9(3) . . . . ?
C58 Fe2 C55 C51 -161.5(2) . . . . ?
C52 Fe2 C55 C51 36.9(2) . . . . ?
C60 Fe2 C55 C51 -76.3(3) . . . . ?
C57 Fe2 C55 C51 163.0(3) . . . . ?
C59 Fe2 C55 C51 -118.3(2) . . . . ?
C56 Fe2 C55 C54 -158.8(5) . . . . ?
C53 Fe2 C55 C54 -37.7(2) . . . . ?
C58 Fe2 C55 C54 79.5(3) . . . . ?
C52 Fe2 C55 C54 -82.1(3) . . . . ?
C51 Fe2 C55 C54 -118.9(3) . . . . ?
C60 Fe2 C55 C54 164.8(2) . . . . ?
C57 Fe2 C55 C54 44.1(5) . . . . ?
C59 Fe2 C55 C54 122.8(2) . . . . ?
C53 Fe2 C56 C57 80.7(3) . . . . ?
C54 Fe2 C56 C57 47.6(4) . . . . ?
C55 Fe2 C56 C57 -165.8(5) . . . . ?
C58 Fe2 C56 C57 -37.1(2) . . . . ?
C52 Fe2 C56 C57 123.6(2) . . . . ?
C51 Fe2 C56 C57 163.7(2) . . . . ?
C60 Fe2 C56 C57 -118.9(3) . . . . ?
C59 Fe2 C56 C57 -81.2(2) . . . . ?
C53 Fe2 C56 C60 -160.4(2) . . . . ?
C54 Fe2 C56 C60 166.5(3) . . . . ?
C55 Fe2 C56 C60 -46.9(6) . . . . ?
C58 Fe2 C56 C60 81.8(2) . . . . ?
C52 Fe2 C56 C60 -117.5(2) . . . . ?
C51 Fe2 C56 C60 -77.3(2) . . . . ?
C57 Fe2 C56 C60 118.9(3) . . . . ?
C59 Fe2 C56 C60 37.72(18) . . . . ?
C60 C56 C57 C58 -1.6(4) . . . . ?
Fe2 C56 C57 C58 58.5(2) . . . . ?
C60 C56 C57 Fe2 -60.1(2) . . . . ?
C53 Fe2 C57 C56 -117.1(3) . . . . ?
C54 Fe2 C57 C56 -158.7(2) . . . . ?
C55 Fe2 C57 C56 169.9(3) . . . . ?
C58 Fe2 C57 C56 120.3(3) . . . . ?
C52 Fe2 C57 C56 -75.6(3) . . . . ?
C51 Fe2 C57 C56 -48.0(6) . . . . ?
C60 Fe2 C57 C56 38.2(2) . . . . ?
C59 Fe2 C57 C56 82.2(2) . . . . ?
C56 Fe2 C57 C58 -120.3(3) . . . . ?
C53 Fe2 C57 C58 122.6(3) . . . . ?
C54 Fe2 C57 C58 81.0(3) . . . . ?
C55 Fe2 C57 C58 49.6(5) . . . . ?
C52 Fe2 C57 C58 164.1(2) . . . . ?
C51 Fe2 C57 C58 -168.3(5) . . . . ?
C60 Fe2 C57 C58 -82.1(2) . . . . ?
C59 Fe2 C57 C58 -38.1(2) . . . . ?
C56 C57 C58 C59 1.6(4) . . . . ?
Fe2 C57 C58 C59 59.9(2) . . . . ?
C56 C57 C58 Fe2 -58.4(2) . . . . ?
C56 Fe2 C58 C57 36.8(2) . . . . ?
C53 Fe2 C58 C57 -76.2(3) . . . . ?
C54 Fe2 C58 C57 -117.0(3) . . . . ?
C55 Fe2 C58 C57 -158.7(2) . . . . ?
C52 Fe2 C58 C57 -45.0(6) . . . . ?
C51 Fe2 C58 C57 171.2(4) . . . . ?
C60 Fe2 C58 C57 81.0(2) . . . . ?
C59 Fe2 C58 C57 118.8(3) . . . . ?
C56 Fe2 C58 C59 -82.1(2) . . . . ?
C53 Fe2 C58 C59 164.9(2) . . . . ?
C54 Fe2 C58 C59 124.2(2) . . . . ?
C55 Fe2 C58 C59 82.5(3) . . . . ?
C52 Fe2 C58 C59 -163.9(5) . . . . ?
C51 Fe2 C58 C59 52.3(5) . . . . ?
C60 Fe2 C58 C59 -37.8(2) . . . . ?
C57 Fe2 C58 C59 -118.8(3) . . . . ?
C57 C58 C59 C60 -0.9(4) . . . . ?
Fe2 C58 C59 C60 59.0(2) . . . . ?
C57 C58 C59 Fe2 -60.0(2) . . . . ?
C56 Fe2 C59 C60 -38.01(18) . . . . ?
C53 Fe2 C59 C60 -161.2(5) . . . . ?
C54 Fe2 C59 C60 165.8(2) . . . . ?
C55 Fe2 C59 C60 124.2(2) . . . . ?
C58 Fe2 C59 C60 -119.0(3) . . . . ?
C52 Fe2 C59 C60 48.2(5) . . . . ?
C51 Fe2 C59 C60 83.0(2) . . . . ?
C57 Fe2 C59 C60 -81.2(2) . . . . ?
C56 Fe2 C59 C58 81.0(2) . . . . ?
C53 Fe2 C59 C58 -42.2(6) . . . . ?
C54 Fe2 C59 C58 -75.2(3) . . . . ?
C55 Fe2 C59 C58 -116.8(2) . . . . ?
C52 Fe2 C59 C58 167.2(4) . . . . ?
C51 Fe2 C59 C58 -158.1(2) . . . . ?
C60 Fe2 C59 C58 119.0(3) . . . . ?
C57 Fe2 C59 C58 37.7(2) . . . . ?
C58 C59 C60 C56 0.0(4) . . . . ?
Fe2 C59 C60 C56 58.9(2) . . . . ?
C58 C59 C60 C61 -179.2(3) . . . . ?
Fe2 C59 C60 C61 -120.2(3) . . . . ?
C58 C59 C60 Fe2 -58.9(2) . . . . ?
C57 C56 C60 C59 1.0(4) . . . . ?
Fe2 C56 C60 C59 -59.6(2) . . . . ?
C57 C56 C60 C61 -179.8(3) . . . . ?
Fe2 C56 C60 C61 119.6(3) . . . . ?
C57 C56 C60 Fe2 60.6(2) . . . . ?
C56 Fe2 C60 C59 119.1(3) . . . . ?
C53 Fe2 C60 C59 165.1(4) . . . . ?
C54 Fe2 C60 C59 -41.8(5) . . . . ?
C55 Fe2 C60 C59 -76.2(2) . . . . ?
C58 Fe2 C60 C59 37.9(2) . . . . ?
C52 Fe2 C60 C59 -159.6(2) . . . . ?
C51 Fe2 C60 C59 -117.0(2) . . . . ?
C57 Fe2 C60 C59 81.7(2) . . . . ?
C53 Fe2 C60 C56 46.1(4) . . . . ?
C54 Fe2 C60 C56 -160.8(5) . . . . ?
C55 Fe2 C60 C56 164.8(2) . . . . ?
C58 Fe2 C60 C56 -81.1(2) . . . . ?
C52 Fe2 C60 C56 81.4(2) . . . . ?
C51 Fe2 C60 C56 124.0(2) . . . . ?
C57 Fe2 C60 C56 -37.40(19) . . . . ?
C59 Fe2 C60 C56 -119.1(3) . . . . ?
C56 Fe2 C60 C61 -116.2(3) . . . . ?
C53 Fe2 C60 C61 -70.2(5) . . . . ?
C54 Fe2 C60 C61 83.0(6) . . . . ?
C55 Fe2 C60 C61 48.5(3) . . . . ?
C58 Fe2 C60 C61 162.7(3) . . . . ?
C52 Fe2 C60 C61 -34.9(3) . . . . ?
C51 Fe2 C60 C61 7.7(3) . . . . ?
C57 Fe2 C60 C61 -153.6(3) . . . . ?
C59 Fe2 C60 C61 124.7(4) . . . . ?
C59 C60 C61 O62 153.2(3) . . . . ?
C56 C60 C61 O62 -25.9(4) . . . . ?
Fe2 C60 C61 O62 60.7(4) . . . . ?
C59 C60 C61 C63 -29.2(5) . . . . ?
C56 C60 C61 C63 151.8(3) . . . . ?
Fe2 C60 C61 C63 -121.7(3) . . . . ?
C63 C61 O62 Cu2 -9.8(5) . . . . ?
C60 C61 O62 Cu2 167.7(2) . . . . ?
N66 Cu2 O62 C61 19.5(3) . . . . ?
N74 Cu2 O62 C61 -164.7(3) . . . . ?
O62 C61 C63 C64 -4.7(5) . . . . ?
C60 C61 C63 C64 178.0(3) . . . . ?
C61 C63 C64 N66 0.6(5) . . . . ?
C61 C63 C64 C65 178.9(3) . . . . ?
C63 C64 N66 C67 -176.3(3) . . . . ?
C65 C64 N66 C67 5.6(5) . . . . ?
C63 C64 N66 Cu2 16.5(4) . . . . ?
C65 C64 N66 Cu2 -161.6(2) . . . . ?
O62 Cu2 N66 C64 -22.9(3) . . . . ?
O73 Cu2 N66 C64 152.6(3) . . . . ?
O62 Cu2 N66 C67 168.0(2) . . . . ?
O73 Cu2 N66 C67 -16.4(2) . . . . ?
C64 N66 C67 C68 33.7(5) . . . . ?
Cu2 N66 C67 C68 -157.6(3) . . . . ?
C64 N66 C67 C72 -155.0(3) . . . . ?
Cu2 N66 C67 C72 13.8(3) . . . . ?
N66 C67 C68 C69 176.7(3) . . . . ?
C72 C67 C68 C69 6.0(5) . . . . ?
C67 C68 C69 C70 -0.3(5) . . . . ?
C68 C69 C70 C71 -2.6(5) . . . . ?
C69 C70 C71 C72 -0.4(5) . . . . ?
C70 C71 C72 O73 -173.5(3) . . . . ?
C70 C71 C72 C67 6.0(5) . . . . ?
C68 C67 C72 O73 170.7(3) . . . . ?
N66 C67 C72 O73 -1.4(4) . . . . ?
C68 C67 C72 C71 -8.8(5) . . . . ?
N66 C67 C72 C71 179.1(3) . . . . ?
C71 C72 O73 Cu2 167.3(3) . . . . ?
C67 C72 O73 Cu2 -12.2(4) . . . . ?
N66 Cu2 O73 C72 15.6(2) . . . . ?
N74 Cu2 O73 C72 -159.9(2) . . . . ?
O62 Cu2 N74 C75 170.3(2) . . . . ?
O73 Cu2 N74 C75 -5.3(2) . . . . ?
O62 Cu2 N74 C79 -6.9(2) . . . . ?
O73 Cu2 N74 C79 177.4(2) . . . . ?
C79 N74 C75 C76 0.5(5) . . . . ?
Cu2 N74 C75 C76 -176.8(3) . . . . ?
N74 C75 C76 C77 -1.0(5) . . . . ?
C75 C76 C77 C78 1.0(5) . . . . ?
C76 C77 C78 C79 -0.7(5) . . . . ?
C75 N74 C79 C78 -0.2(5) . . . . ?
Cu2 N74 C79 C78 177.1(2) . . . . ?
C77 C78 C79 N74 0.3(5) . . . . ?


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#===END OF CIF FILE FOR NN96                                                 #
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