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

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

data_NN154
_database_code_depnum_ccdc_archive 'CCDC 1457890'
_audit_update_record             
;
2016-03-04 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H38 N4 Ni2 O6'
_chemical_formula_sum            'C44 H38 N4 Ni2 O6'
_chemical_formula_weight         836.20
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   16.3300(18)
_cell_length_b                   5.5498(5)
_cell_length_c                   21.308(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.785(6)
_cell_angle_gamma                90
_cell_volume                     1805.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1719
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      21.52
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       board
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             868
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.978

#----------------------------------------------------------------------------#
#                                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_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0839
_diffrn_reflns_av_uneti/neti     0.0982
_diffrn_reflns_number            15884
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.795
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             4105
_reflns_number_gt                2385
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

#----------------------------------------------------------------------------#
#                             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     
'w=1/[σ²(Fo²)+(0.0487P)²+0.7546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4105
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.080

#....................................................................
# .res SHELXL file: NN154.res
# .hkl SHELXL file: NN154.hkl
#....................................................................



# End of .HKL 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.31466(3) 0.21122(9) 0.03621(3) 0.03429(19) Uani 1 1 d . . . . .
N2 N 0.3775(2) 0.4974(5) 0.02299(18) 0.0332(8) Uani 1 1 d . . . . .
C18 C 0.4370(3) 0.6050(9) 0.0736(3) 0.0597(15) Uani 1 1 d . . . . .
H18 H 0.4469 0.5464 0.1176 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4862(3) 0.7994(9) 0.0665(3) 0.0681(17) Uani 1 1 d . . . . .
H19 H 0.5293 0.8665 0.1052 0.082 Uiso 1 1 calc R U . . .
C20 C 0.4739(3) 0.8969(7) 0.0046(2) 0.0341(10) Uani 1 1 d . . . . .
C21 C 0.4101(4) 0.7894(9) -0.0474(2) 0.0665(17) Uani 1 1 d . . . . .
H21 H 0.3969 0.8497 -0.0916 0.080 Uiso 1 1 calc R U . . .
C22 C 0.3640(4) 0.5939(9) -0.0369(2) 0.0703(18) Uani 1 1 d . . . . .
H22 H 0.3202 0.5244 -0.0748 0.084 Uiso 1 1 calc R U . . .
N1 N 0.2587(2) -0.0566(6) 0.05877(18) 0.0343(8) Uani 1 1 d . . . . .
O1 O 0.3774(3) 0.2364(6) 0.12481(16) 0.0733(12) Uani 1 1 d . . . . .
C1 C 0.3578(4) 0.0684(9) 0.1624(2) 0.0543(14) Uani 1 1 d . . . . .
C6 C 0.3995(4) 0.0606(11) 0.2313(3) 0.082(2) Uani 1 1 d . . . . .
H6 H 0.4427 0.1777 0.2531 0.099 Uiso 1 1 calc R U . . .
C5 C 0.3788(4) -0.1164(10) 0.2683(2) 0.0650(15) Uani 1 1 d . . . . .
H5 H 0.4086 -0.1217 0.3155 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3173(3) -0.2815(9) 0.2389(3) 0.0567(13) Uani 1 1 d . . . . .
H4 H 0.3026 -0.4006 0.2651 0.068 Uiso 1 1 calc R U . . .
C3 C 0.2751(3) -0.2766(9) 0.1691(3) 0.0576(14) Uani 1 1 d . . . . .
H3 H 0.2328 -0.3969 0.1481 0.069 Uiso 1 1 calc R U . . .
C2 C 0.2934(3) -0.1000(8) 0.1296(2) 0.0402(11) Uani 1 1 d . . . . .
O2 O 0.25714(18) 0.2013(5) -0.05493(14) 0.0438(8) Uani 1 1 d . . . . .
C10 C 0.1958(3) 0.0465(8) -0.0869(2) 0.0410(11) Uani 1 1 d . . . . .
C9 C 0.1654(3) -0.1287(8) -0.0555(2) 0.0394(11) Uani 1 1 d . . . . .
H9 H 0.1191 -0.2261 -0.0837 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1945(3) -0.1813(7) 0.0135(2) 0.0375(10) Uani 1 1 d . . . . .
C8 C 0.1475(3) -0.3895(8) 0.0312(2) 0.0459(12) Uani 1 1 d . . . . .
H8A H 0.1897 -0.5166 0.0528 0.069 Uiso 1 1 calc R U . . .
H8B H 0.1032 -0.4531 -0.0098 0.069 Uiso 1 1 calc R U . . .
H8C H 0.1189 -0.3342 0.0620 0.069 Uiso 1 1 calc R U . . .
C11 C 0.1612(3) 0.0743(7) -0.1609(2) 0.0391(11) Uani 1 1 d . . . . .
C12 C 0.1011(3) -0.0889(7) -0.2035(2) 0.0405(11) Uani 1 1 d . . . . .
H12 H 0.0831 -0.2244 -0.1844 0.049 Uiso 1 1 calc R U . . .
C13 C 0.0676(3) -0.0581(7) -0.2720(2) 0.0377(11) Uani 1 1 d . . . . .
H13 H 0.0273 -0.1726 -0.2992 0.045 Uiso 1 1 calc R U . . .
C14 C 0.0919(3) 0.1377(7) -0.3020(2) 0.0347(10) Uani 1 1 d . . . . .
C15 C 0.1523(3) 0.2998(8) -0.2616(2) 0.0527(13) Uani 1 1 d . . . . .
H15 H 0.1706 0.4337 -0.2810 0.063 Uiso 1 1 calc R U . . .
C16 C 0.1859(3) 0.2660(8) -0.1925(2) 0.0594(15) Uani 1 1 d . . . . .
H16 H 0.2276 0.3784 -0.1657 0.071 Uiso 1 1 calc R U . . .
O3 O 0.05256(19) 0.1557(5) -0.37007(15) 0.0404(7) Uani 1 1 d . . . . .
C17 C 0.0709(3) 0.3662(7) -0.4010(2) 0.0438(11) Uani 1 1 d . . . . .
H17A H 0.0524 0.5093 -0.3825 0.066 Uiso 1 1 calc R U . . .
H17B H 0.0390 0.3588 -0.4495 0.066 Uiso 1 1 calc R U . . .
H17C H 0.1340 0.3754 -0.3922 0.066 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                               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 O1 1.806(3) . ?
Ni1 O2 1.834(3) . ?
Ni1 N1 1.894(3) . ?
Ni1 N2 1.965(3) . ?
N2 C18 1.311(5) . ?
N2 C22 1.329(5) . ?
C18 C19 1.385(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.360(6) . ?
C20 C20 1.482(8) 3_675 ?
C21 C22 1.382(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
N1 C7 1.338(5) . ?
N1 C2 1.432(5) . ?
O1 C1 1.340(5) . ?
C1 C6 1.382(6) . ?
C1 C2 1.395(7) . ?
C6 C5 1.375(7) . ?
C6 H6 0.9500 . ?
C5 C4 1.339(7) . ?
C5 H5 0.9500 . ?
C4 C3 1.400(6) . ?
C4 H4 0.9500 . ?
C3 C2 1.391(6) . ?
C3 H3 0.9500 . ?
O2 C10 1.312(5) . ?
C10 C9 1.370(6) . ?
C10 C11 1.482(6) . ?
C9 C7 1.405(6) . ?
C9 H9 0.9500 . ?
C7 C8 1.508(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C16 1.393(6) . ?
C11 C12 1.405(6) . ?
C12 C13 1.375(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 O3 1.366(5) . ?
C14 C15 1.385(6) . ?
C15 C16 1.389(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O3 C17 1.425(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 175.57(14) . . ?
O1 Ni1 N1 86.63(15) . . ?
O2 Ni1 N1 97.66(14) . . ?
O1 Ni1 N2 87.48(15) . . ?
O2 Ni1 N2 88.26(14) . . ?
N1 Ni1 N2 173.93(15) . . ?
C18 N2 C22 115.4(4) . . ?
C18 N2 Ni1 121.5(3) . . ?
C22 N2 Ni1 123.1(3) . . ?
N2 C18 C19 123.7(5) . . ?
N2 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C20 C19 C18 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 114.7(4) . . ?
C21 C20 C20 122.7(5) . 3_675 ?
C19 C20 C20 122.5(5) . 3_675 ?
C20 C21 C22 121.1(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
N2 C22 C21 123.9(5) . . ?
N2 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
C7 N1 C2 126.1(4) . . ?
C7 N1 Ni1 123.2(3) . . ?
C2 N1 Ni1 110.7(3) . . ?
C1 O1 Ni1 113.8(3) . . ?
O1 C1 C6 121.6(5) . . ?
O1 C1 C2 117.7(4) . . ?
C6 C1 C2 120.7(5) . . ?
C5 C6 C1 120.1(5) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C2 C3 C4 121.7(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 N1 131.8(4) . . ?
C1 C2 N1 111.2(4) . . ?
C10 O2 Ni1 125.4(3) . . ?
O2 C10 C9 123.6(4) . . ?
O2 C10 C11 114.7(4) . . ?
C9 C10 C11 121.8(4) . . ?
C10 C9 C7 127.7(4) . . ?
C10 C9 H9 116.1 . . ?
C7 C9 H9 116.1 . . ?
N1 C7 C9 122.3(4) . . ?
N1 C7 C8 123.6(4) . . ?
C9 C7 C8 114.0(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 . . ?
C16 C11 C12 115.9(4) . . ?
C16 C11 C10 121.8(4) . . ?
C12 C11 C10 122.3(4) . . ?
C13 C12 C11 121.9(4) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
O3 C14 C15 125.1(4) . . ?
O3 C14 C13 116.3(4) . . ?
C15 C14 C13 118.6(4) . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 122.8(4) . . ?
C15 C16 H16 118.6 . . ?
C11 C16 H16 118.6 . . ?
C14 O3 C17 117.0(3) . . ?
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 . . ?

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
C22 N2 C18 C19 -2.8(8) . . . . ?
Ni1 N2 C18 C19 176.6(4) . . . . ?
N2 C18 C19 C20 1.6(9) . . . . ?
C18 C19 C20 C21 0.6(8) . . . . ?
C18 C19 C20 C20 -179.3(5) . . . 3_675 ?
C19 C20 C21 C22 -1.4(8) . . . . ?
C20 C20 C21 C22 178.5(5) 3_675 . . . ?
C18 N2 C22 C21 1.9(8) . . . . ?
Ni1 N2 C22 C21 -177.4(4) . . . . ?
C20 C21 C22 N2 0.2(9) . . . . ?
O1 Ni1 N1 C7 178.2(3) . . . . ?
O2 Ni1 N1 C7 -2.9(3) . . . . ?
O1 Ni1 N1 C2 -0.7(3) . . . . ?
O2 Ni1 N1 C2 178.2(3) . . . . ?
N1 Ni1 O1 C1 0.4(4) . . . . ?
N2 Ni1 O1 C1 179.0(4) . . . . ?
Ni1 O1 C1 C6 179.9(4) . . . . ?
Ni1 O1 C1 C2 -0.1(6) . . . . ?
O1 C1 C6 C5 -179.0(5) . . . . ?
C2 C1 C6 C5 0.9(9) . . . . ?
C1 C6 C5 C4 -1.0(10) . . . . ?
C6 C5 C4 C3 1.5(9) . . . . ?
C5 C4 C3 C2 -2.0(8) . . . . ?
C4 C3 C2 C1 1.9(7) . . . . ?
C4 C3 C2 N1 -179.2(4) . . . . ?
O1 C1 C2 C3 178.6(4) . . . . ?
C6 C1 C2 C3 -1.4(8) . . . . ?
O1 C1 C2 N1 -0.5(6) . . . . ?
C6 C1 C2 N1 179.5(5) . . . . ?
C7 N1 C2 C3 3.0(7) . . . . ?
Ni1 N1 C2 C3 -178.2(4) . . . . ?
C7 N1 C2 C1 -178.0(4) . . . . ?
Ni1 N1 C2 C1 0.8(4) . . . . ?
N1 Ni1 O2 C10 1.2(4) . . . . ?
N2 Ni1 O2 C10 -177.4(3) . . . . ?
Ni1 O2 C10 C9 1.1(6) . . . . ?
Ni1 O2 C10 C11 -178.7(3) . . . . ?
O2 C10 C9 C7 -2.6(7) . . . . ?
C11 C10 C9 C7 177.2(4) . . . . ?
C2 N1 C7 C9 -178.9(4) . . . . ?
Ni1 N1 C7 C9 2.4(5) . . . . ?
C2 N1 C7 C8 0.8(6) . . . . ?
Ni1 N1 C7 C8 -177.9(3) . . . . ?
C10 C9 C7 N1 0.7(7) . . . . ?
C10 C9 C7 C8 -179.1(4) . . . . ?
O2 C10 C11 C16 -6.4(6) . . . . ?
C9 C10 C11 C16 173.7(4) . . . . ?
O2 C10 C11 C12 174.2(4) . . . . ?
C9 C10 C11 C12 -5.7(7) . . . . ?
C16 C11 C12 C13 -1.2(7) . . . . ?
C10 C11 C12 C13 178.3(4) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
C12 C13 C14 O3 -177.8(4) . . . . ?
C12 C13 C14 C15 1.3(6) . . . . ?
O3 C14 C15 C16 178.1(4) . . . . ?
C13 C14 C15 C16 -1.0(7) . . . . ?
C14 C15 C16 C11 -0.5(8) . . . . ?
C12 C11 C16 C15 1.5(7) . . . . ?
C10 C11 C16 C15 -177.9(4) . . . . ?
C15 C14 O3 C17 -4.4(6) . . . . ?
C13 C14 O3 C17 174.7(3) . . . . ?
####################################################################### 
# 
# 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_NN112
_database_code_depnum_ccdc_archive 'CCDC 1457891'
_audit_update_record             
;
2016-03-04 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H42 Fe2 N4 Ni2 O4'
_chemical_formula_sum            'C50 H42 Fe2 N4 Ni2 O4'
_chemical_formula_weight         991.99
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   7.1379(3)
_cell_length_b                   26.0949(11)
_cell_length_c                   21.8414(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.1420(10)
_cell_angle_gamma                90
_cell_volume                     4051.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1719
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      21.52
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       board
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2040
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.967

#----------------------------------------------------------------------------#
#                                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_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0725
_diffrn_reflns_av_uneti/neti     0.0937
_diffrn_reflns_number            30718
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.916
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             9276
_reflns_number_gt                5697
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

#----------------------------------------------------------------------------#
#                             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     
'w=1/[σ²(Fo²)+(0.0411P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9276
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.103

#....................................................................
# .res SHELXL file: NN112.res
# .hkl SHELXL file: NN112.hkl
#....................................................................



# End of .HKL 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.28386(7) 0.09835(2) 0.92761(2) 0.02240(13) Uani 1 1 d . . . . .
N1 N 1.5144(4) 0.06564(11) 0.94805(13) 0.0228(7) Uani 1 1 d . . . . .
N2 N 1.0409(4) 0.13160(11) 0.91469(12) 0.0207(7) Uani 1 1 d . . . . .
O2 O 1.2661(4) 0.08231(10) 0.84570(11) 0.0266(6) Uani 1 1 d . . . . .
O1 O 1.2970(4) 0.12060(10) 1.00701(11) 0.0272(6) Uani 1 1 d . . . . .
Ni2 Ni -0.08151(7) 0.29536(2) 0.85399(2) 0.02446(13) Uani 1 1 d . . . . .
N3 N -0.3112(5) 0.32994(12) 0.84580(14) 0.0264(8) Uani 1 1 d . . . . .
N4 N 0.1628(4) 0.26141(12) 0.86644(13) 0.0234(7) Uani 1 1 d . . . . .
O4 O -0.1428(4) 0.24968(10) 0.79225(11) 0.0260(6) Uani 1 1 d . . . . .
O3 O -0.0108(4) 0.33949(10) 0.91682(11) 0.0325(7) Uani 1 1 d . . . . .
Fe1 Fe 1.10174(8) 0.00500(2) 0.70963(2) 0.02599(15) Uani 1 1 d . . . . .
Fe2 Fe -0.08634(8) 0.20853(2) 0.63724(2) 0.02378(14) Uani 1 1 d . . . . .
C16 C 0.9436(6) -0.02239(18) 0.7754(2) 0.0421(12) Uani 1 1 d . . . . .
H1 H 0.9687 -0.0184 0.8186 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8365(6) 0.01190(17) 0.73534(19) 0.0368(11) Uani 1 1 d . . . . .
H2 H 0.7790 0.0428 0.7470 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8314(5) -0.00843(17) 0.67488(19) 0.0362(11) Uani 1 1 d . . . . .
H3 H 0.7686 0.0062 0.6389 0.043 Uiso 1 1 calc R U . . .
C19 C 0.9360(6) -0.05424(18) 0.6779(2) 0.0418(12) Uani 1 1 d . . . . .
H4 H 0.9567 -0.0757 0.6440 0.050 Uiso 1 1 calc R U . . .
C20 C 1.0057(6) -0.06309(17) 0.7402(2) 0.0429(12) Uani 1 1 d . . . . .
H5 H 1.0805 -0.0913 0.7552 0.051 Uiso 1 1 calc R U . . .
C12 C 1.2240(6) 0.07549(15) 0.71371(17) 0.0300(10) Uani 1 1 d . . . . .
H6 H 1.1668 0.1065 0.7250 0.036 Uiso 1 1 calc R U . . .
C13 C 1.2206(6) 0.05518(17) 0.65293(18) 0.0356(11) Uani 1 1 d . . . . .
H7 H 1.1609 0.0705 0.6168 0.043 Uiso 1 1 calc R U . . .
C14 C 1.3204(6) 0.00881(17) 0.65564(19) 0.0370(11) Uani 1 1 d . . . . .
H8 H 1.3405 -0.0126 0.6216 0.044 Uiso 1 1 calc R U . . .
C15 C 1.3858(5) -0.00068(16) 0.71764(19) 0.0343(10) Uani 1 1 d . . . . .
H9 H 1.4561 -0.0297 0.7324 0.041 Uiso 1 1 calc R U . . .
C11 C 1.3280(5) 0.04114(15) 0.75446(17) 0.0267(9) Uani 1 1 d . . . . .
C10 C 1.3678(5) 0.04754(14) 0.82111(17) 0.0242(9) Uani 1 1 d . . . . .
C9 C 1.5089(5) 0.01988(15) 0.85317(17) 0.0266(9) Uani 1 1 d . . . . .
H12 H 1.5601 -0.0081 0.8324 0.032 Uiso 1 1 calc R U . . .
C7 C 1.5835(5) 0.02936(15) 0.91365(18) 0.0255(9) Uani 1 1 d . . . . .
C8 C 1.7495(5) -0.00300(14) 0.93684(17) 0.0279(9) Uani 1 1 d . . . . .
H14A H 1.8662 0.0154 0.9309 0.042 Uiso 1 1 calc R U . . .
H14B H 1.7467 -0.0354 0.9140 0.042 Uiso 1 1 calc R U . . .
H14C H 1.7436 -0.0101 0.9807 0.042 Uiso 1 1 calc R U . . .
C2 C 1.5953(6) 0.08307(14) 1.00671(17) 0.0249(9) Uani 1 1 d . . . . .
C3 C 1.7798(6) 0.07805(15) 1.03426(18) 0.0301(10) Uani 1 1 d . . . . .
H16 H 1.8711 0.0602 1.0134 0.036 Uiso 1 1 calc R U . . .
C4 C 1.8286(6) 0.09870(16) 1.09087(18) 0.0362(11) Uani 1 1 d . . . . .
H17 H 1.9541 0.0954 1.1089 0.043 Uiso 1 1 calc R U . . .
C5 C 1.6970(6) 0.12445(17) 1.12231(19) 0.0390(11) Uani 1 1 d . . . . .
H18 H 1.7306 0.1373 1.1625 0.047 Uiso 1 1 calc R U . . .
C6 C 1.5160(6) 0.13143(15) 1.09485(17) 0.0321(10) Uani 1 1 d . . . . .
H19 H 1.4264 0.1496 1.1160 0.039 Uiso 1 1 calc R U . . .
C1 C 1.4650(6) 0.11199(15) 1.03669(17) 0.0266(9) Uani 1 1 d . . . . .
C21 C 0.9942(6) 0.16965(14) 0.95123(16) 0.0257(9) Uani 1 1 d . . . . .
H21 H 1.0827 0.1800 0.9840 0.031 Uiso 1 1 calc R U . . .
C22 C 0.8246(5) 0.19455(14) 0.94372(16) 0.0253(9) Uani 1 1 d . . . . .
H22 H 0.8000 0.2220 0.9704 0.030 Uiso 1 1 calc R U . . .
C23 C 0.6886(5) 0.18009(14) 0.89773(15) 0.0196(8) Uani 1 1 d . . . . .
C24 C 0.7348(5) 0.13970(14) 0.86046(16) 0.0237(9) Uani 1 1 d . . . . .
H24 H 0.6462 0.1277 0.8286 0.028 Uiso 1 1 calc R U . . .
C25 C 0.9093(5) 0.11711(14) 0.86972(17) 0.0251(9) Uani 1 1 d . . . . .
H25 H 0.9386 0.0900 0.8432 0.030 Uiso 1 1 calc R U . . .
C46 C 0.1101(6) 0.26468(17) 0.65460(18) 0.0334(10) Uani 1 1 d . . . . .
H31 H 0.1117 0.2892 0.6868 0.040 Uiso 1 1 calc R U . . .
C47 C 0.1976(5) 0.21597(17) 0.65775(18) 0.0328(10) Uani 1 1 d . . . . .
H32 H 0.2691 0.2022 0.6927 0.039 Uiso 1 1 calc R U . . .
C48 C 0.1613(6) 0.19123(17) 0.60046(18) 0.0336(10) Uani 1 1 d . . . . .
H33 H 0.2039 0.1581 0.5901 0.040 Uiso 1 1 calc R U . . .
C49 C 0.0510(6) 0.22435(16) 0.56152(18) 0.0307(10) Uani 1 1 d . . . . .
H34 H 0.0049 0.2174 0.5202 0.037 Uiso 1 1 calc R U . . .
C50 C 0.0201(6) 0.27005(16) 0.59466(18) 0.0349(10) Uani 1 1 d . . . . .
H35 H -0.0490 0.2991 0.5792 0.042 Uiso 1 1 calc R U . . .
C42 C -0.1958(6) 0.16759(15) 0.70466(18) 0.0295(10) Uani 1 1 d . . . . .
H36 H -0.1266 0.1544 0.7404 0.035 Uiso 1 1 calc R U . . .
C43 C -0.2303(6) 0.14161(16) 0.64826(18) 0.0320(10) Uani 1 1 d . . . . .
H37 H -0.1909 0.1078 0.6396 0.038 Uiso 1 1 calc R U . . .
C44 C -0.3356(6) 0.17532(16) 0.60637(19) 0.0337(10) Uani 1 1 d . . . . .
H38 H -0.3766 0.1680 0.5647 0.040 Uiso 1 1 calc R U . . .
C45 C -0.3680(5) 0.22140(16) 0.63771(17) 0.0278(9) Uani 1 1 d . . . . .
H39 H -0.4351 0.2503 0.6208 0.033 Uiso 1 1 calc R U . . .
C41 C -0.2821(5) 0.21712(15) 0.69948(17) 0.0246(9) Uani 1 1 d . . . . .
C40 C -0.2775(5) 0.25580(14) 0.74840(16) 0.0239(9) Uani 1 1 d . . . . .
C39 C -0.4106(5) 0.29382(15) 0.74733(17) 0.0272(9) Uani 1 1 d . . . . .
H42 H -0.4954 0.2967 0.7114 0.033 Uiso 1 1 calc R U . . .
C37 C -0.4319(5) 0.32913(15) 0.79534(18) 0.0266(9) Uani 1 1 d . . . . .
C38 C -0.5953(6) 0.36493(15) 0.78445(19) 0.0344(10) Uani 1 1 d . . . . .
H44A H -0.7037 0.3509 0.8033 0.052 Uiso 1 1 calc R U . . .
H44B H -0.6271 0.3690 0.7401 0.052 Uiso 1 1 calc R U . . .
H44C H -0.5619 0.3983 0.8028 0.052 Uiso 1 1 calc R U . . .
C36 C -0.3288(6) 0.36206(15) 0.89707(18) 0.0316(10) Uani 1 1 d . . . . .
C35 C -0.4899(7) 0.38542(16) 0.91808(19) 0.0386(11) Uani 1 1 d . . . . .
H46 H -0.6106 0.3788 0.8977 0.046 Uiso 1 1 calc R U . . .
C34 C -0.4720(8) 0.41802(18) 0.9684(2) 0.0492(13) Uani 1 1 d . . . . .
H47 H -0.5804 0.4339 0.9822 0.059 Uiso 1 1 calc R U . . .
C33 C -0.2968(8) 0.42745(18) 0.99862(19) 0.0520(14) Uani 1 1 d . . . . .
H48 H -0.2851 0.4515 1.0314 0.062 Uiso 1 1 calc R U . . .
C32 C -0.1378(7) 0.40239(17) 0.98176(18) 0.0449(13) Uani 1 1 d . . . . .
H49 H -0.0187 0.4085 1.0035 0.054 Uiso 1 1 calc R U . . .
C31 C -0.1549(6) 0.36799(15) 0.93234(17) 0.0332(10) Uani 1 1 d . . . . .
C51 C 0.2758(5) 0.26713(15) 0.91946(17) 0.0279(9) Uani 1 1 d . . . . .
H51 H 0.2378 0.2901 0.9498 0.033 Uiso 1 1 calc R U . . .
C52 C 0.4431(6) 0.24101(15) 0.93117(17) 0.0286(9) Uani 1 1 d . . . . .
H52 H 0.5165 0.2459 0.9692 0.034 Uiso 1 1 calc R U . . .
C53 C 0.5055(5) 0.20744(14) 0.88752(16) 0.0227(8) Uani 1 1 d . . . . .
C54 C 0.3913(6) 0.20284(15) 0.83348(16) 0.0271(9) Uani 1 1 d . . . . .
H54 H 0.4285 0.1811 0.8018 0.033 Uiso 1 1 calc R U . . .
C55 C 0.2244(6) 0.22924(15) 0.82468(17) 0.0268(9) Uani 1 1 d . . . . .
H55 H 0.1486 0.2245 0.7871 0.032 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                               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 O1 1.823(2) . ?
Ni1 O2 1.831(2) . ?
Ni1 N1 1.872(3) . ?
Ni1 N2 1.937(3) . ?
N1 C7 1.331(5) . ?
N1 C2 1.432(4) . ?
N2 C21 1.335(4) . ?
N2 C25 1.351(5) . ?
O2 C10 1.307(4) . ?
O1 C1 1.330(4) . ?
Ni2 O4 1.824(3) . ?
Ni2 O3 1.827(3) . ?
Ni2 N3 1.866(3) . ?
Ni2 N4 1.953(3) . ?
N3 C37 1.337(5) . ?
N3 C36 1.413(5) . ?
N4 C55 1.342(5) . ?
N4 C51 1.359(4) . ?
O4 C40 1.304(4) . ?
O3 C31 1.337(5) . ?
Fe1 C15 2.025(4) . ?
Fe1 C19 2.030(4) . ?
Fe1 C17 2.030(4) . ?
Fe1 C16 2.034(4) . ?
Fe1 C12 2.035(4) . ?
Fe1 C20 2.038(4) . ?
Fe1 C13 2.039(4) . ?
Fe1 C18 2.040(4) . ?
Fe1 C14 2.041(4) . ?
Fe1 C11 2.043(4) . ?
Fe2 C42 2.031(4) . ?
Fe2 C50 2.036(4) . ?
Fe2 C49 2.039(4) . ?
Fe2 C44 2.039(4) . ?
Fe2 C45 2.039(4) . ?
Fe2 C46 2.040(4) . ?
Fe2 C47 2.045(4) . ?
Fe2 C41 2.047(4) . ?
Fe2 C43 2.051(4) . ?
Fe2 C48 2.056(4) . ?
C16 C20 1.405(6) . ?
C16 C17 1.424(6) . ?
C16 H1 0.9500 . ?
C17 C18 1.421(6) . ?
C17 H2 0.9500 . ?
C18 C19 1.408(6) . ?
C18 H3 0.9500 . ?
C19 C20 1.425(6) . ?
C19 H4 0.9500 . ?
C20 H5 0.9500 . ?
C12 C11 1.424(5) . ?
C12 C13 1.428(5) . ?
C12 H6 0.9500 . ?
C13 C14 1.403(6) . ?
C13 H7 0.9500 . ?
C14 C15 1.414(6) . ?
C14 H8 0.9500 . ?
C15 C11 1.438(5) . ?
C15 H9 0.9500 . ?
C11 C10 1.468(5) . ?
C10 C9 1.378(5) . ?
C9 C7 1.401(5) . ?
C9 H12 0.9500 . ?
C7 C8 1.505(5) . ?
C8 H14A 0.9800 . ?
C8 H14B 0.9800 . ?
C8 H14C 0.9800 . ?
C2 C3 1.404(5) . ?
C2 C1 1.404(5) . ?
C3 C4 1.365(5) . ?
C3 H16 0.9500 . ?
C4 C5 1.386(6) . ?
C4 H17 0.9500 . ?
C5 C6 1.387(5) . ?
C5 H18 0.9500 . ?
C6 C1 1.386(5) . ?
C6 H19 0.9500 . ?
C21 C22 1.371(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(5) . ?
C23 C53 1.488(5) . ?
C24 C25 1.376(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C46 C50 1.413(5) . ?
C46 C47 1.415(6) . ?
C46 H31 0.9500 . ?
C47 C48 1.411(5) . ?
C47 H32 0.9500 . ?
C48 C49 1.404(6) . ?
C48 H33 0.9500 . ?
C49 C50 1.422(6) . ?
C49 H34 0.9500 . ?
C50 H35 0.9500 . ?
C42 C43 1.408(5) . ?
C42 C41 1.432(5) . ?
C42 H36 0.9500 . ?
C43 C44 1.433(6) . ?
C43 H37 0.9500 . ?
C44 C45 1.413(5) . ?
C44 H38 0.9500 . ?
C45 C41 1.435(5) . ?
C45 H39 0.9500 . ?
C41 C40 1.468(5) . ?
C40 C39 1.373(5) . ?
C39 C37 1.414(5) . ?
C39 H42 0.9500 . ?
C37 C38 1.497(5) . ?
C38 H44A 0.9800 . ?
C38 H44B 0.9800 . ?
C38 H44C 0.9800 . ?
C36 C31 1.409(6) . ?
C36 C35 1.414(5) . ?
C35 C34 1.387(6) . ?
C35 H46 0.9500 . ?
C34 C33 1.382(7) . ?
C34 H47 0.9500 . ?
C33 C32 1.388(6) . ?
C33 H48 0.9500 . ?
C32 C31 1.401(6) . ?
C32 H49 0.9500 . ?
C51 C52 1.379(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.397(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.378(5) . ?
C54 C55 1.375(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 174.56(12) . . ?
O1 Ni1 N1 87.08(12) . . ?
O2 Ni1 N1 96.39(12) . . ?
O1 Ni1 N2 87.99(11) . . ?
O2 Ni1 N2 88.70(11) . . ?
N1 Ni1 N2 174.50(12) . . ?
C7 N1 C2 126.2(3) . . ?
C7 N1 Ni1 123.5(3) . . ?
C2 N1 Ni1 110.1(2) . . ?
C21 N2 C25 116.6(3) . . ?
C21 N2 Ni1 121.0(3) . . ?
C25 N2 Ni1 122.4(2) . . ?
C10 O2 Ni1 124.6(2) . . ?
C1 O1 Ni1 112.2(2) . . ?
O4 Ni2 O3 177.49(12) . . ?
O4 Ni2 N3 95.42(13) . . ?
O3 Ni2 N3 87.04(13) . . ?
O4 Ni2 N4 87.63(12) . . ?
O3 Ni2 N4 89.90(12) . . ?
N3 Ni2 N4 176.94(14) . . ?
C37 N3 C36 124.5(3) . . ?
C37 N3 Ni2 124.6(3) . . ?
C36 N3 Ni2 110.5(3) . . ?
C55 N4 C51 116.3(3) . . ?
C55 N4 Ni2 122.1(3) . . ?
C51 N4 Ni2 121.5(3) . . ?
C40 O4 Ni2 125.1(2) . . ?
C31 O3 Ni2 112.0(3) . . ?
C15 Fe1 C19 121.47(18) . . ?
C15 Fe1 C17 159.05(17) . . ?
C19 Fe1 C17 68.46(18) . . ?
C15 Fe1 C16 121.89(18) . . ?
C19 Fe1 C16 68.29(18) . . ?
C17 Fe1 C16 41.03(17) . . ?
C15 Fe1 C12 68.91(17) . . ?
C19 Fe1 C12 159.69(17) . . ?
C17 Fe1 C12 108.33(17) . . ?
C16 Fe1 C12 123.36(17) . . ?
C15 Fe1 C20 105.75(18) . . ?
C19 Fe1 C20 41.01(16) . . ?
C17 Fe1 C20 68.75(18) . . ?
C16 Fe1 C20 40.38(17) . . ?
C12 Fe1 C20 158.33(17) . . ?
C15 Fe1 C13 68.37(17) . . ?
C19 Fe1 C13 122.89(17) . . ?
C17 Fe1 C13 124.06(18) . . ?
C16 Fe1 C13 160.38(19) . . ?
C12 Fe1 C13 41.03(15) . . ?
C20 Fe1 C13 158.33(18) . . ?
C15 Fe1 C18 157.85(16) . . ?
C19 Fe1 C18 40.47(17) . . ?
C17 Fe1 C18 40.86(16) . . ?
C16 Fe1 C18 68.64(17) . . ?
C12 Fe1 C18 124.02(17) . . ?
C20 Fe1 C18 68.74(18) . . ?
C13 Fe1 C18 108.40(17) . . ?
C15 Fe1 C14 40.70(16) . . ?
C19 Fe1 C14 106.98(17) . . ?
C17 Fe1 C14 159.33(18) . . ?
C16 Fe1 C14 157.89(19) . . ?
C12 Fe1 C14 68.54(16) . . ?
C20 Fe1 C14 121.92(19) . . ?
C13 Fe1 C14 40.22(16) . . ?
C18 Fe1 C14 122.70(17) . . ?
C15 Fe1 C11 41.39(15) . . ?
C19 Fe1 C11 157.90(18) . . ?
C17 Fe1 C11 122.90(16) . . ?
C16 Fe1 C11 106.80(17) . . ?
C12 Fe1 C11 40.89(15) . . ?
C20 Fe1 C11 121.33(17) . . ?
C13 Fe1 C11 68.93(16) . . ?
C18 Fe1 C11 159.83(17) . . ?
C14 Fe1 C11 69.01(15) . . ?
C42 Fe2 C50 158.31(16) . . ?
C42 Fe2 C49 159.83(16) . . ?
C50 Fe2 C49 40.86(16) . . ?
C42 Fe2 C44 68.60(16) . . ?
C50 Fe2 C44 122.30(18) . . ?
C49 Fe2 C44 106.66(17) . . ?
C42 Fe2 C45 68.86(16) . . ?
C50 Fe2 C45 106.30(17) . . ?
C49 Fe2 C45 121.10(16) . . ?
C44 Fe2 C45 40.54(15) . . ?
C42 Fe2 C46 123.07(16) . . ?
C50 Fe2 C46 40.56(15) . . ?
C49 Fe2 C46 68.47(16) . . ?
C44 Fe2 C46 158.72(18) . . ?
C45 Fe2 C46 122.85(17) . . ?
C42 Fe2 C47 109.22(16) . . ?
C50 Fe2 C47 67.81(17) . . ?
C49 Fe2 C47 67.64(16) . . ?
C44 Fe2 C47 158.61(17) . . ?
C45 Fe2 C47 160.26(16) . . ?
C46 Fe2 C47 40.53(16) . . ?
C42 Fe2 C41 41.09(14) . . ?
C50 Fe2 C41 121.44(16) . . ?
C49 Fe2 C41 157.34(16) . . ?
C44 Fe2 C41 68.82(16) . . ?
C45 Fe2 C41 41.13(14) . . ?
C46 Fe2 C41 107.25(16) . . ?
C47 Fe2 C41 124.47(16) . . ?
C42 Fe2 C43 40.35(15) . . ?
C50 Fe2 C43 159.42(17) . . ?
C49 Fe2 C43 123.36(16) . . ?
C44 Fe2 C43 41.01(16) . . ?
C45 Fe2 C43 68.60(16) . . ?
C46 Fe2 C43 158.88(17) . . ?
C47 Fe2 C43 123.51(17) . . ?
C41 Fe2 C43 68.68(15) . . ?
C42 Fe2 C48 124.60(17) . . ?
C50 Fe2 C48 68.02(17) . . ?
C49 Fe2 C48 40.09(15) . . ?
C44 Fe2 C48 122.20(17) . . ?
C45 Fe2 C48 157.01(16) . . ?
C46 Fe2 C48 68.26(17) . . ?
C47 Fe2 C48 40.25(15) . . ?
C41 Fe2 C48 160.95(16) . . ?
C43 Fe2 C48 108.44(17) . . ?
C20 C16 C17 108.5(4) . . ?
C20 C16 Fe1 70.0(2) . . ?
C17 C16 Fe1 69.3(2) . . ?
C20 C16 H1 125.7 . . ?
C17 C16 H1 125.7 . . ?
Fe1 C16 H1 126.5 . . ?
C18 C17 C16 107.7(4) . . ?
C18 C17 Fe1 69.9(2) . . ?
C16 C17 Fe1 69.6(2) . . ?
C18 C17 H2 126.2 . . ?
C16 C17 H2 126.2 . . ?
Fe1 C17 H2 125.9 . . ?
C19 C18 C17 107.7(4) . . ?
C19 C18 Fe1 69.4(2) . . ?
C17 C18 Fe1 69.2(2) . . ?
C19 C18 H3 126.1 . . ?
C17 C18 H3 126.1 . . ?
Fe1 C18 H3 126.8 . . ?
C18 C19 C20 108.7(4) . . ?
C18 C19 Fe1 70.1(2) . . ?
C20 C19 Fe1 69.8(2) . . ?
C18 C19 H4 125.7 . . ?
C20 C19 H4 125.7 . . ?
Fe1 C19 H4 126.0 . . ?
C16 C20 C19 107.4(4) . . ?
C16 C20 Fe1 69.7(3) . . ?
C19 C20 Fe1 69.2(2) . . ?
C16 C20 H5 126.3 . . ?
C19 C20 H5 126.3 . . ?
Fe1 C20 H5 126.4 . . ?
C11 C12 C13 108.2(4) . . ?
C11 C12 Fe1 69.9(2) . . ?
C13 C12 Fe1 69.6(2) . . ?
C11 C12 H6 125.9 . . ?
C13 C12 H6 125.9 . . ?
Fe1 C12 H6 126.2 . . ?
C14 C13 C12 108.4(4) . . ?
C14 C13 Fe1 70.0(2) . . ?
C12 C13 Fe1 69.3(2) . . ?
C14 C13 H7 125.8 . . ?
C12 C13 H7 125.8 . . ?
Fe1 C13 H7 126.4 . . ?
C13 C14 C15 108.3(4) . . ?
C13 C14 Fe1 69.8(2) . . ?
C15 C14 Fe1 69.0(2) . . ?
C13 C14 H8 125.8 . . ?
C15 C14 H8 125.8 . . ?
Fe1 C14 H8 126.9 . . ?
C14 C15 C11 108.4(4) . . ?
C14 C15 Fe1 70.3(2) . . ?
C11 C15 Fe1 70.0(2) . . ?
C14 C15 H9 125.8 . . ?
C11 C15 H9 125.8 . . ?
Fe1 C15 H9 125.6 . . ?
C12 C11 C15 106.7(3) . . ?
C12 C11 C10 126.3(3) . . ?
C15 C11 C10 127.0(4) . . ?
C12 C11 Fe1 69.2(2) . . ?
C15 C11 Fe1 68.6(2) . . ?
C10 C11 Fe1 127.1(3) . . ?
O2 C10 C9 124.2(4) . . ?
O2 C10 C11 114.9(3) . . ?
C9 C10 C11 120.8(3) . . ?
C10 C9 C7 125.8(4) . . ?
C10 C9 H12 117.1 . . ?
C7 C9 H12 117.1 . . ?
N1 C7 C9 121.9(4) . . ?
N1 C7 C8 122.0(3) . . ?
C9 C7 C8 116.1(3) . . ?
C7 C8 H14A 109.5 . . ?
C7 C8 H14B 109.5 . . ?
H14A C8 H14B 109.5 . . ?
C7 C8 H14C 109.5 . . ?
H14A C8 H14C 109.5 . . ?
H14B C8 H14C 109.5 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 N1 129.9(4) . . ?
C1 C2 N1 110.9(3) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H16 119.8 . . ?
C2 C3 H16 119.8 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H17 119.6 . . ?
C5 C4 H17 119.6 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H18 120.1 . . ?
C6 C5 H18 120.1 . . ?
C1 C6 C5 120.4(4) . . ?
C1 C6 H19 119.8 . . ?
C5 C6 H19 119.8 . . ?
O1 C1 C6 122.4(4) . . ?
O1 C1 C2 118.0(3) . . ?
C6 C1 C2 119.6(4) . . ?
N2 C21 C22 123.1(4) . . ?
N2 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 116.3(3) . . ?
C22 C23 C53 121.8(3) . . ?
C24 C23 C53 121.9(3) . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N2 C25 C24 123.2(3) . . ?
N2 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C50 C46 C47 107.2(4) . . ?
C50 C46 Fe2 69.6(2) . . ?
C47 C46 Fe2 69.9(2) . . ?
C50 C46 H31 126.4 . . ?
C47 C46 H31 126.4 . . ?
Fe2 C46 H31 125.7 . . ?
C48 C47 C46 108.8(4) . . ?
C48 C47 Fe2 70.3(2) . . ?
C46 C47 Fe2 69.5(2) . . ?
C48 C47 H32 125.6 . . ?
C46 C47 H32 125.6 . . ?
Fe2 C47 H32 126.2 . . ?
C49 C48 C47 107.7(4) . . ?
C49 C48 Fe2 69.3(2) . . ?
C47 C48 Fe2 69.5(2) . . ?
C49 C48 H33 126.1 . . ?
C47 C48 H33 126.1 . . ?
Fe2 C48 H33 126.7 . . ?
C48 C49 C50 108.2(4) . . ?
C48 C49 Fe2 70.6(2) . . ?
C50 C49 Fe2 69.5(2) . . ?
C48 C49 H34 125.9 . . ?
C50 C49 H34 125.9 . . ?
Fe2 C49 H34 125.6 . . ?
C46 C50 C49 108.1(4) . . ?
C46 C50 Fe2 69.9(2) . . ?
C49 C50 Fe2 69.7(2) . . ?
C46 C50 H35 126.0 . . ?
C49 C50 H35 126.0 . . ?
Fe2 C50 H35 126.1 . . ?
C43 C42 C41 109.0(4) . . ?
C43 C42 Fe2 70.6(2) . . ?
C41 C42 Fe2 70.0(2) . . ?
C43 C42 H36 125.5 . . ?
C41 C42 H36 125.5 . . ?
Fe2 C42 H36 125.5 . . ?
C42 C43 C44 107.7(4) . . ?
C42 C43 Fe2 69.1(2) . . ?
C44 C43 Fe2 69.0(2) . . ?
C42 C43 H37 126.2 . . ?
C44 C43 H37 126.2 . . ?
Fe2 C43 H37 127.3 . . ?
C45 C44 C43 108.2(4) . . ?
C45 C44 Fe2 69.7(2) . . ?
C43 C44 Fe2 70.0(2) . . ?
C45 C44 H38 125.9 . . ?
C43 C44 H38 125.9 . . ?
Fe2 C44 H38 126.0 . . ?
C44 C45 C41 108.3(4) . . ?
C44 C45 Fe2 69.7(2) . . ?
C41 C45 Fe2 69.7(2) . . ?
C44 C45 H39 125.8 . . ?
C41 C45 H39 125.8 . . ?
Fe2 C45 H39 126.3 . . ?
C42 C41 C45 106.8(3) . . ?
C42 C41 C40 125.6(3) . . ?
C45 C41 C40 127.6(4) . . ?
C42 C41 Fe2 68.9(2) . . ?
C45 C41 Fe2 69.1(2) . . ?
C40 C41 Fe2 125.9(3) . . ?
O4 C40 C39 124.4(3) . . ?
O4 C40 C41 114.7(3) . . ?
C39 C40 C41 120.9(4) . . ?
C40 C39 C37 125.3(4) . . ?
C40 C39 H42 117.3 . . ?
C37 C39 H42 117.3 . . ?
N3 C37 C39 121.2(4) . . ?
N3 C37 C38 123.8(4) . . ?
C39 C37 C38 115.0(4) . . ?
C37 C38 H44A 109.5 . . ?
C37 C38 H44B 109.5 . . ?
H44A C38 H44B 109.5 . . ?
C37 C38 H44C 109.5 . . ?
H44A C38 H44C 109.5 . . ?
H44B C38 H44C 109.5 . . ?
C31 C36 N3 111.2(4) . . ?
C31 C36 C35 118.5(4) . . ?
N3 C36 C35 130.2(4) . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H46 119.9 . . ?
C36 C35 H46 119.9 . . ?
C33 C34 C35 120.2(5) . . ?
C33 C34 H47 119.9 . . ?
C35 C34 H47 119.9 . . ?
C34 C33 C32 121.1(4) . . ?
C34 C33 H48 119.5 . . ?
C32 C33 H48 119.5 . . ?
C33 C32 C31 119.3(5) . . ?
C33 C32 H49 120.3 . . ?
C31 C32 H49 120.3 . . ?
O3 C31 C32 122.4(4) . . ?
O3 C31 C36 117.4(4) . . ?
C32 C31 C36 120.2(4) . . ?
N4 C51 C52 122.8(3) . . ?
N4 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
C51 C52 C53 120.5(4) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 116.0(4) . . ?
C54 C53 C23 122.0(3) . . ?
C52 C53 C23 121.9(3) . . ?
C55 C54 C53 121.0(4) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
N4 C55 C54 123.4(3) . . ?
N4 C55 H55 118.3 . . ?
C54 C55 H55 118.3 . . ?

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 Ni1 N1 C7 164.3(3) . . . . ?
O2 Ni1 N1 C7 -19.9(3) . . . . ?
O1 Ni1 N1 C2 -12.0(2) . . . . ?
O2 Ni1 N1 C2 163.8(2) . . . . ?
N1 Ni1 O2 C10 14.9(3) . . . . ?
N2 Ni1 O2 C10 -163.0(3) . . . . ?
N1 Ni1 O1 C1 10.7(3) . . . . ?
N2 Ni1 O1 C1 -171.8(3) . . . . ?
O4 Ni2 N3 C37 -20.5(3) . . . . ?
O3 Ni2 N3 C37 159.9(3) . . . . ?
O4 Ni2 N3 C36 166.9(2) . . . . ?
O3 Ni2 N3 C36 -12.7(3) . . . . ?
N3 Ni2 O4 C40 19.6(3) . . . . ?
N4 Ni2 O4 C40 -160.7(3) . . . . ?
N3 Ni2 O3 C31 9.1(3) . . . . ?
N4 Ni2 O3 C31 -170.6(3) . . . . ?
C20 C16 C17 C18 0.7(5) . . . . ?
Fe1 C16 C17 C18 59.8(3) . . . . ?
C20 C16 C17 Fe1 -59.2(3) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
Fe1 C17 C18 C19 58.9(3) . . . . ?
C16 C17 C18 Fe1 -59.6(3) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
Fe1 C18 C19 C20 59.3(3) . . . . ?
C17 C18 C19 Fe1 -58.8(3) . . . . ?
C17 C16 C20 C19 -0.3(5) . . . . ?
Fe1 C16 C20 C19 -59.1(3) . . . . ?
C17 C16 C20 Fe1 58.8(3) . . . . ?
C18 C19 C20 C16 -0.1(5) . . . . ?
Fe1 C19 C20 C16 59.4(3) . . . . ?
C18 C19 C20 Fe1 -59.5(3) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
Fe1 C12 C13 C14 -59.3(3) . . . . ?
C11 C12 C13 Fe1 59.5(3) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
Fe1 C13 C14 C15 -58.5(3) . . . . ?
C12 C13 C14 Fe1 58.9(3) . . . . ?
C13 C14 C15 C11 -0.9(5) . . . . ?
Fe1 C14 C15 C11 -59.8(3) . . . . ?
C13 C14 C15 Fe1 58.9(3) . . . . ?
C13 C12 C11 C15 -0.7(4) . . . . ?
Fe1 C12 C11 C15 58.6(3) . . . . ?
C13 C12 C11 C10 179.3(4) . . . . ?
Fe1 C12 C11 C10 -121.4(4) . . . . ?
C13 C12 C11 Fe1 -59.3(3) . . . . ?
C14 C15 C11 C12 0.9(4) . . . . ?
Fe1 C15 C11 C12 -59.0(3) . . . . ?
C14 C15 C11 C10 -179.0(4) . . . . ?
Fe1 C15 C11 C10 121.0(4) . . . . ?
C14 C15 C11 Fe1 60.0(3) . . . . ?
Ni1 O2 C10 C9 -3.2(5) . . . . ?
Ni1 O2 C10 C11 179.7(2) . . . . ?
C12 C11 C10 O2 14.7(6) . . . . ?
C15 C11 C10 O2 -165.4(4) . . . . ?
Fe1 C11 C10 O2 -75.5(4) . . . . ?
C12 C11 C10 C9 -162.5(4) . . . . ?
C15 C11 C10 C9 17.4(6) . . . . ?
Fe1 C11 C10 C9 107.3(4) . . . . ?
O2 C10 C9 C7 -9.9(6) . . . . ?
C11 C10 C9 C7 167.1(4) . . . . ?
C2 N1 C7 C9 -170.9(3) . . . . ?
Ni1 N1 C7 C9 13.4(5) . . . . ?
C2 N1 C7 C8 7.6(6) . . . . ?
Ni1 N1 C7 C8 -168.2(3) . . . . ?
C10 C9 C7 N1 4.1(6) . . . . ?
C10 C9 C7 C8 -174.4(4) . . . . ?
C7 N1 C2 C3 19.1(6) . . . . ?
Ni1 N1 C2 C3 -164.7(3) . . . . ?
C7 N1 C2 C1 -165.4(3) . . . . ?
Ni1 N1 C2 C1 10.8(4) . . . . ?
C1 C2 C3 C4 3.5(6) . . . . ?
N1 C2 C3 C4 178.7(4) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 C6 -3.0(7) . . . . ?
C4 C5 C6 C1 1.2(7) . . . . ?
Ni1 O1 C1 C6 171.5(3) . . . . ?
Ni1 O1 C1 C2 -7.0(4) . . . . ?
C5 C6 C1 O1 -175.5(4) . . . . ?
C5 C6 C1 C2 2.9(6) . . . . ?
C3 C2 C1 O1 173.3(3) . . . . ?
N1 C2 C1 O1 -2.8(5) . . . . ?
C3 C2 C1 C6 -5.2(6) . . . . ?
N1 C2 C1 C6 178.7(3) . . . . ?
C25 N2 C21 C22 -1.8(5) . . . . ?
Ni1 N2 C21 C22 179.6(3) . . . . ?
N2 C21 C22 C23 1.8(6) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C21 C22 C23 C53 -178.2(3) . . . . ?
C22 C23 C24 C25 -1.2(5) . . . . ?
C53 C23 C24 C25 176.9(3) . . . . ?
C21 N2 C25 C24 0.3(5) . . . . ?
Ni1 N2 C25 C24 178.9(3) . . . . ?
C23 C24 C25 N2 1.2(6) . . . . ?
C50 C46 C47 C48 -0.3(4) . . . . ?
Fe2 C46 C47 C48 59.5(3) . . . . ?
C50 C46 C47 Fe2 -59.8(3) . . . . ?
C46 C47 C48 C49 -0.1(5) . . . . ?
Fe2 C47 C48 C49 58.9(3) . . . . ?
C46 C47 C48 Fe2 -59.0(3) . . . . ?
C47 C48 C49 C50 0.5(5) . . . . ?
Fe2 C48 C49 C50 59.6(3) . . . . ?
C47 C48 C49 Fe2 -59.0(3) . . . . ?
C47 C46 C50 C49 0.6(4) . . . . ?
Fe2 C46 C50 C49 -59.4(3) . . . . ?
C47 C46 C50 Fe2 60.1(3) . . . . ?
C48 C49 C50 C46 -0.7(5) . . . . ?
Fe2 C49 C50 C46 59.6(3) . . . . ?
C48 C49 C50 Fe2 -60.3(3) . . . . ?
C41 C42 C43 C44 1.3(4) . . . . ?
Fe2 C42 C43 C44 -58.4(3) . . . . ?
C41 C42 C43 Fe2 59.7(3) . . . . ?
C42 C43 C44 C45 -1.1(5) . . . . ?
Fe2 C43 C44 C45 -59.5(3) . . . . ?
C42 C43 C44 Fe2 58.4(3) . . . . ?
C43 C44 C45 C41 0.4(4) . . . . ?
Fe2 C44 C45 C41 -59.2(3) . . . . ?
C43 C44 C45 Fe2 59.6(3) . . . . ?
C43 C42 C41 C45 -1.1(4) . . . . ?
Fe2 C42 C41 C45 59.0(3) . . . . ?
C43 C42 C41 C40 -179.8(3) . . . . ?
Fe2 C42 C41 C40 -119.8(4) . . . . ?
C43 C42 C41 Fe2 -60.1(3) . . . . ?
C44 C45 C41 C42 0.4(4) . . . . ?
Fe2 C45 C41 C42 -58.8(3) . . . . ?
C44 C45 C41 C40 179.1(4) . . . . ?
Fe2 C45 C41 C40 119.9(4) . . . . ?
C44 C45 C41 Fe2 59.2(3) . . . . ?
Ni2 O4 C40 C39 -10.2(5) . . . . ?
Ni2 O4 C40 C41 171.9(2) . . . . ?
C42 C41 C40 O4 20.0(5) . . . . ?
C45 C41 C40 O4 -158.5(4) . . . . ?
Fe2 C41 C40 O4 -68.3(4) . . . . ?
C42 C41 C40 C39 -158.0(4) . . . . ?
C45 C41 C40 C39 23.5(6) . . . . ?
Fe2 C41 C40 C39 113.7(4) . . . . ?
O4 C40 C39 C37 -5.6(6) . . . . ?
C41 C40 C39 C37 172.3(3) . . . . ?
C36 N3 C37 C39 -176.4(3) . . . . ?
Ni2 N3 C37 C39 12.0(5) . . . . ?
C36 N3 C37 C38 4.5(6) . . . . ?
Ni2 N3 C37 C38 -167.1(3) . . . . ?
C40 C39 C37 N3 4.3(6) . . . . ?
C40 C39 C37 C38 -176.5(4) . . . . ?
C37 N3 C36 C31 -159.2(4) . . . . ?
Ni2 N3 C36 C31 13.4(4) . . . . ?
C37 N3 C36 C35 24.3(6) . . . . ?
Ni2 N3 C36 C35 -163.1(4) . . . . ?
C31 C36 C35 C34 7.1(6) . . . . ?
N3 C36 C35 C34 -176.6(4) . . . . ?
C36 C35 C34 C33 -0.6(7) . . . . ?
C35 C34 C33 C32 -3.9(7) . . . . ?
C34 C33 C32 C31 1.6(7) . . . . ?
Ni2 O3 C31 C32 176.0(3) . . . . ?
Ni2 O3 C31 C36 -3.5(4) . . . . ?
C33 C32 C31 O3 -174.4(4) . . . . ?
C33 C32 C31 C36 5.1(6) . . . . ?
N3 C36 C31 O3 -6.7(5) . . . . ?
C35 C36 C31 O3 170.2(3) . . . . ?
N3 C36 C31 C32 173.7(4) . . . . ?
C35 C36 C31 C32 -9.4(6) . . . . ?
C55 N4 C51 C52 -1.2(6) . . . . ?
Ni2 N4 C51 C52 175.6(3) . . . . ?
N4 C51 C52 C53 0.9(6) . . . . ?
C51 C52 C53 C54 0.4(6) . . . . ?
C51 C52 C53 C23 177.8(4) . . . . ?
C22 C23 C53 C54 162.6(4) . . . . ?
C24 C23 C53 C54 -15.3(6) . . . . ?
C22 C23 C53 C52 -14.6(6) . . . . ?
C24 C23 C53 C52 167.4(4) . . . . ?
C52 C53 C54 C55 -1.4(6) . . . . ?
C23 C53 C54 C55 -178.8(4) . . . . ?
C51 N4 C55 C54 0.1(6) . . . . ?
Ni2 N4 C55 C54 -176.6(3) . . . . ?
C53 C54 C55 N4 1.2(6) . . . . ?
####################################################################### 
# 
# 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_NN132
_database_code_depnum_ccdc_archive 'CCDC 1457892'
_audit_update_record             
;
2016-03-04 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H19 Cu N2 O3'
_chemical_formula_sum            'C22 H19 Cu N2 O3'
_chemical_formula_weight         422.93
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   8.6780(15)
_cell_length_b                   19.302(4)
_cell_length_c                   11.5537(16)
_cell_angle_alpha                90
_cell_angle_beta                 108.720(8)
_cell_angle_gamma                90
_cell_volume                     1832.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1719
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      21.52
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       board
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             872
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.976

#----------------------------------------------------------------------------#
#                                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_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.1682
_diffrn_reflns_av_uneti/neti     0.2702
_diffrn_reflns_number            11382
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.256
_diffrn_reflns_theta_max         27.437
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             4161
_reflns_number_gt                1801
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

#----------------------------------------------------------------------------#
#                             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     
'w=1/[σ²(Fo²)+(0.0611P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4161
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2134
_refine_ls_R_factor_gt           0.0818
_refine_ls_wR_factor_ref         0.1858
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.144

#....................................................................
# .res SHELXL file: NN132.res
# .hkl SHELXL file: NN132.hkl
#....................................................................



# End of .HKL 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 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.50306(11) 0.07051(5) 0.07240(7) 0.0196(3) Uani 1 1 d . . . . .
N1 N 0.3867(7) 0.1261(3) -0.0694(4) 0.0182(14) Uani 1 1 d . . . . .
N2 N 0.6748(7) 0.0323(3) 0.2252(5) 0.0172(14) Uani 1 1 d . . . . .
O1 O 0.6320(6) 0.0401(3) -0.0274(4) 0.0231(13) Uani 1 1 d . . . . .
O2 O 0.3775(6) 0.1049(3) 0.1700(4) 0.0223(13) Uani 1 1 d . . . . .
C1 C 0.6055(8) 0.0812(4) -0.1255(5) 0.0187(18) Uani 1 1 d . . . . .
C6 C 0.7035(8) 0.0780(4) -0.2016(6) 0.0248(19) Uani 1 1 d . . . . .
H2 H 0.7902 0.0455 -0.1844 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6747(9) 0.1218(4) -0.3017(6) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.7406 0.1185 -0.3532 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5494(9) 0.1709(4) -0.3275(6) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.5306 0.2012 -0.3954 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4528(8) 0.1746(4) -0.2520(6) 0.0234(19) Uani 1 1 d . . . . .
H5 H 0.3712 0.2093 -0.2666 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4735(8) 0.1284(4) -0.1554(6) 0.0165(17) Uani 1 1 d . . . . .
C7 C 0.2323(8) 0.1449(4) -0.0940(6) 0.0166(17) Uani 1 1 d . . . . .
C8 C 0.1242(8) 0.1654(4) -0.2200(6) 0.0198(18) Uani 1 1 d . . . . .
H8A H 0.1497 0.2130 -0.2376 0.030 Uiso 1 1 calc R U . . .
H8B H 0.0100 0.1628 -0.2236 0.030 Uiso 1 1 calc R U . . .
H8C H 0.1427 0.1339 -0.2807 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1599(9) 0.1464(4) -0.0014(6) 0.0194(18) Uani 1 1 d . . . . .
H9 H 0.0485 0.1595 -0.0260 0.023 Uiso 1 1 calc R U . . .
C10 C 0.2317(9) 0.1310(4) 0.1229(6) 0.0200(18) Uani 1 1 d . . . . .
C11 C 0.1432(9) 0.1452(4) 0.2120(6) 0.0177(17) Uani 1 1 d . . . . .
C12 C -0.0227(8) 0.1620(4) 0.1754(6) 0.0189(18) Uani 1 1 d . . . . .
H12 H -0.0833 0.1612 0.0908 0.023 Uiso 1 1 calc R U . . .
C13 C -0.1019(9) 0.1799(4) 0.2586(6) 0.0223(19) Uani 1 1 d . . . . .
H13 H -0.2133 0.1930 0.2312 0.027 Uiso 1 1 calc R U . . .
C14 C -0.0148(9) 0.1781(4) 0.3821(6) 0.0238(19) Uani 1 1 d . . . . .
C15 C 0.1484(9) 0.1602(4) 0.4226(6) 0.0221(19) Uani 1 1 d . . . . .
H15 H 0.2058 0.1582 0.5078 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2283(9) 0.1452(4) 0.3383(6) 0.0232(19) Uani 1 1 d . . . . .
H16 H 0.3414 0.1349 0.3664 0.028 Uiso 1 1 calc R U . . .
O3 O -0.0791(6) 0.1935(3) 0.4746(4) 0.0274(14) Uani 1 1 d . . . . .
C17 C -0.2417(9) 0.2197(4) 0.4367(6) 0.028(2) Uani 1 1 d . . . . .
H18A H -0.2490 0.2604 0.3845 0.042 Uiso 1 1 calc R U . . .
H18B H -0.2714 0.2328 0.5088 0.042 Uiso 1 1 calc R U . . .
H18C H -0.3164 0.1838 0.3909 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6494(9) 0.0306(4) 0.3361(6) 0.0230(19) Uani 1 1 d . . . . .
H19 H 0.5432 0.0394 0.3394 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7722(9) 0.0165(4) 0.4425(6) 0.024(2) Uani 1 1 d . . . . .
H20 H 0.7489 0.0144 0.5173 0.029 Uiso 1 1 calc R U . . .
C20 C 0.9299(8) 0.0053(4) 0.4425(5) 0.0181(17) Uani 1 1 d . . . . .
C21 C 0.9538(8) 0.0036(4) 0.3288(6) 0.0194(18) Uani 1 1 d . . . . .
H22 H 1.0584 -0.0068 0.3235 0.023 Uiso 1 1 calc R U . . .
C22 C 0.8245(9) 0.0169(4) 0.2227(6) 0.0193(18) Uani 1 1 d . . . . .
H23 H 0.8431 0.0150 0.1460 0.023 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                               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
Cu1 O2 1.920(4) . ?
Cu1 O1 1.937(4) . ?
Cu1 N1 1.948(5) . ?
Cu1 N2 2.047(5) . ?
Cu1 O1 2.410(5) 3_655 ?
N1 C7 1.328(8) . ?
N1 C2 1.428(8) . ?
N2 C22 1.342(8) . ?
N2 C18 1.369(7) . ?
O1 C1 1.342(8) . ?
O1 Cu1 2.410(5) 3_655 ?
O2 C10 1.307(8) . ?
C1 C6 1.407(8) . ?
C1 C2 1.416(9) . ?
C6 C5 1.390(10) . ?
C6 H2 0.9500 . ?
C5 C4 1.400(10) . ?
C5 H3 0.9500 . ?
C4 C3 1.392(9) . ?
C4 H4 0.9500 . ?
C3 C2 1.395(9) . ?
C3 H5 0.9500 . ?
C7 C9 1.404(8) . ?
C7 C8 1.510(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.401(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.494(9) . ?
C11 C12 1.403(9) . ?
C11 C16 1.408(9) . ?
C12 C13 1.392(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(10) . ?
C14 O3 1.388(8) . ?
C15 C16 1.396(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O3 C17 1.428(8) . ?
C17 H18A 0.9800 . ?
C17 H18B 0.9800 . ?
C17 H18C 0.9800 . ?
C18 C19 1.372(9) . ?
C18 H19 0.9500 . ?
C19 C20 1.385(9) . ?
C19 H20 0.9500 . ?
C20 C21 1.395(9) . ?
C20 C20 1.500(12) 3_756 ?
C21 C22 1.394(9) . ?
C21 H22 0.9500 . ?
C22 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 177.4(2) . . ?
O2 Cu1 N1 93.7(2) . . ?
O1 Cu1 N1 84.8(2) . . ?
O2 Cu1 N2 90.7(2) . . ?
O1 Cu1 N2 90.2(2) . . ?
N1 Cu1 N2 163.9(2) . . ?
O2 Cu1 O1 96.00(19) . 3_655 ?
O1 Cu1 O1 86.37(19) . 3_655 ?
N1 Cu1 O1 102.8(2) . 3_655 ?
N2 Cu1 O1 92.1(2) . 3_655 ?
C7 N1 C2 124.4(6) . . ?
C7 N1 Cu1 123.1(4) . . ?
C2 N1 Cu1 110.8(4) . . ?
C22 N2 C18 117.5(6) . . ?
C22 N2 Cu1 120.2(4) . . ?
C18 N2 Cu1 121.6(5) . . ?
C1 O1 Cu1 110.4(4) . . ?
C1 O1 Cu1 113.7(4) . 3_655 ?
Cu1 O1 Cu1 93.63(19) . 3_655 ?
C10 O2 Cu1 123.0(4) . . ?
O1 C1 C6 121.8(6) . . ?
O1 C1 C2 119.5(6) . . ?
C6 C1 C2 118.7(6) . . ?
C5 C6 C1 120.7(7) . . ?
C5 C6 H2 119.7 . . ?
C1 C6 H2 119.7 . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H3 119.7 . . ?
C4 C5 H3 119.7 . . ?
C3 C4 C5 119.0(7) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C3 C2 121.3(7) . . ?
C4 C3 H5 119.4 . . ?
C2 C3 H5 119.4 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 N1 128.0(7) . . ?
C1 C2 N1 112.1(6) . . ?
N1 C7 C9 120.6(6) . . ?
N1 C7 C8 123.4(6) . . ?
C9 C7 C8 116.0(6) . . ?
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 128.0(7) . . ?
C10 C9 H9 116.0 . . ?
C7 C9 H9 116.0 . . ?
O2 C10 C9 124.1(6) . . ?
O2 C10 C11 115.2(6) . . ?
C9 C10 C11 120.6(7) . . ?
C12 C11 C16 117.3(6) . . ?
C12 C11 C10 122.7(6) . . ?
C16 C11 C10 120.0(6) . . ?
C13 C12 C11 122.4(6) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 C12 118.5(7) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C13 121.1(6) . . ?
C15 C14 O3 114.4(6) . . ?
C13 C14 O3 124.5(7) . . ?
C14 C15 C16 119.9(7) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.7(7) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C14 O3 C17 116.2(5) . . ?
O3 C17 H18A 109.5 . . ?
O3 C17 H18B 109.5 . . ?
H18A C17 H18B 109.5 . . ?
O3 C17 H18C 109.5 . . ?
H18A C17 H18C 109.5 . . ?
H18B C17 H18C 109.5 . . ?
N2 C18 C19 122.1(6) . . ?
N2 C18 H19 118.9 . . ?
C19 C18 H19 118.9 . . ?
C18 C19 C20 120.9(6) . . ?
C18 C19 H20 119.5 . . ?
C20 C19 H20 119.5 . . ?
C19 C20 C21 116.7(6) . . ?
C19 C20 C20 122.8(7) . 3_756 ?
C21 C20 C20 120.5(8) . 3_756 ?
C22 C21 C20 120.2(6) . . ?
C22 C21 H22 119.9 . . ?
C20 C21 H22 119.9 . . ?
N2 C22 C21 122.2(6) . . ?
N2 C22 H23 118.9 . . ?
C21 C22 H23 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
Cu1 O1 C1 C6 169.0(5) . . . . ?
Cu1 O1 C1 C6 -87.3(7) 3_655 . . . ?
Cu1 O1 C1 C2 -12.3(8) . . . . ?
Cu1 O1 C1 C2 91.4(7) 3_655 . . . ?
O1 C1 C6 C5 -179.2(7) . . . . ?
C2 C1 C6 C5 2.2(11) . . . . ?
C1 C6 C5 C4 1.1(12) . . . . ?
C6 C5 C4 C3 -0.7(12) . . . . ?
C5 C4 C3 C2 -3.1(11) . . . . ?
C4 C3 C2 C1 6.5(11) . . . . ?
C4 C3 C2 N1 178.9(7) . . . . ?
O1 C1 C2 C3 175.4(6) . . . . ?
C6 C1 C2 C3 -5.9(10) . . . . ?
O1 C1 C2 N1 1.8(9) . . . . ?
C6 C1 C2 N1 -179.5(6) . . . . ?
C7 N1 C2 C3 31.4(12) . . . . ?
Cu1 N1 C2 C3 -163.3(6) . . . . ?
C7 N1 C2 C1 -155.7(7) . . . . ?
Cu1 N1 C2 C1 9.6(7) . . . . ?
C2 N1 C7 C9 -174.8(7) . . . . ?
Cu1 N1 C7 C9 21.7(10) . . . . ?
C2 N1 C7 C8 5.4(11) . . . . ?
Cu1 N1 C7 C8 -158.1(5) . . . . ?
N1 C7 C9 C10 1.2(13) . . . . ?
C8 C7 C9 C10 -179.0(7) . . . . ?
Cu1 O2 C10 C9 -9.8(10) . . . . ?
Cu1 O2 C10 C11 171.2(5) . . . . ?
C7 C9 C10 O2 -7.9(13) . . . . ?
C7 C9 C10 C11 171.1(7) . . . . ?
O2 C10 C11 C12 -169.0(7) . . . . ?
C9 C10 C11 C12 11.9(11) . . . . ?
O2 C10 C11 C16 14.1(10) . . . . ?
C9 C10 C11 C16 -164.9(7) . . . . ?
C16 C11 C12 C13 1.5(11) . . . . ?
C10 C11 C12 C13 -175.4(7) . . . . ?
C11 C12 C13 C14 -2.7(12) . . . . ?
C12 C13 C14 C15 1.2(12) . . . . ?
C12 C13 C14 O3 -178.9(7) . . . . ?
C13 C14 C15 C16 1.5(12) . . . . ?
O3 C14 C15 C16 -178.4(7) . . . . ?
C14 C15 C16 C11 -2.7(12) . . . . ?
C12 C11 C16 C15 1.2(11) . . . . ?
C10 C11 C16 C15 178.2(7) . . . . ?
C15 C14 O3 C17 173.3(7) . . . . ?
C13 C14 O3 C17 -6.6(11) . . . . ?
C22 N2 C18 C19 2.6(11) . . . . ?
Cu1 N2 C18 C19 -168.6(6) . . . . ?
N2 C18 C19 C20 1.9(13) . . . . ?
C18 C19 C20 C21 -5.0(11) . . . . ?
C18 C19 C20 C20 175.6(9) . . . 3_756 ?
C19 C20 C21 C22 3.8(11) . . . . ?
C20 C20 C21 C22 -176.8(8) 3_756 . . . ?
C18 N2 C22 C21 -3.8(11) . . . . ?
Cu1 N2 C22 C21 167.5(6) . . . . ?
C20 C21 C22 N2 0.6(11) . . . . ?
####################################################################### 
# 
# 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_NN155
_database_code_depnum_ccdc_archive 'CCDC 1457893'
_audit_update_record             
;
2016-03-04 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C20 H17 Cu Fe N O2)'
_chemical_formula_sum            'C40 H34 Cu2 Fe2 N2 O4'
_chemical_formula_weight         845.47
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      Triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4089(10)
_cell_length_b                   12.3402(12)
_cell_length_c                   15.4689(16)
_cell_angle_alpha                73.418(4)
_cell_angle_beta                 75.461(5)
_cell_angle_gamma                78.263(5)
_cell_volume                     1649.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1719
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      21.52
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       board
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             860
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  0.957

#----------------------------------------------------------------------------#
#                                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_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0574
_diffrn_reflns_av_uneti/neti     0.0541
_diffrn_reflns_number            24590
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.915
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_reflns_number_total             7407
_reflns_number_gt                6363
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

#----------------------------------------------------------------------------#
#                             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     
'w=1/[σ²(Fo²)+(0.0300P)²+0.7018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7407
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.083

#....................................................................
# .res SHELXL file: NN155.res
# .hkl SHELXL file: NN155.hkl
#....................................................................



# End of hkl 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.19124(4) 0.57740(3) 0.76307(2) 0.01874(9) Uani 1 1 d . . . . .
Cu1 Cu 0.34647(3) 0.46495(2) 0.53906(2) 0.01804(8) Uani 1 1 d . . . . .
C16 C -0.1779(3) 0.4496(2) 0.88036(17) 0.0278(6) Uani 1 1 d . . . . .
H16 H -0.1882 0.3721 0.8885 0.033 Uiso 1 1 calc R U . . .
C17 C -0.0435(3) 0.4973(2) 0.84712(19) 0.0303(6) Uani 1 1 d . . . . .
H17 H 0.0522 0.4575 0.8290 0.036 Uiso 1 1 calc R U . . .
C18 C -0.0773(3) 0.6150(2) 0.84576(19) 0.0334(6) Uani 1 1 d . . . . .
H18 H -0.0082 0.6679 0.8271 0.040 Uiso 1 1 calc R U . . .
C19 C -0.2331(3) 0.6399(2) 0.87723(18) 0.0327(6) Uani 1 1 d . . . . .
H19 H -0.2865 0.7127 0.8825 0.039 Uiso 1 1 calc R U . . .
C20 C -0.2941(3) 0.5383(2) 0.89916(17) 0.0296(6) Uani 1 1 d . . . . .
H20 H -0.3959 0.5303 0.9226 0.035 Uiso 1 1 calc R U . . .
C12 C -0.1243(3) 0.66898(19) 0.63165(16) 0.0216(5) Uani 1 1 d . . . . .
H12 H -0.0498 0.7175 0.6120 0.026 Uiso 1 1 calc R U . . .
C13 C -0.2776(3) 0.7019(2) 0.66264(17) 0.0222(5) Uani 1 1 d . . . . .
H13 H -0.3239 0.7767 0.6670 0.027 Uiso 1 1 calc R U . . .
C14 C -0.3502(3) 0.6048(2) 0.68606(17) 0.0220(5) Uani 1 1 d . . . . .
H14 H -0.4535 0.6030 0.7090 0.026 Uiso 1 1 calc R U . . .
C15 C -0.2422(3) 0.5106(2) 0.66934(16) 0.0215(5) Uani 1 1 d . . . . .
H15 H -0.2607 0.4347 0.6792 0.026 Uiso 1 1 calc R U . . .
C11 C -0.1010(3) 0.54920(19) 0.63517(16) 0.0200(5) Uani 1 1 d . . . . .
O2 O 0.15731(18) 0.53369(13) 0.58465(12) 0.0226(4) Uani 1 1 d . . . . .
C10 C 0.0430(3) 0.4801(2) 0.60885(16) 0.0195(5) Uani 1 1 d . . . . .
C9 C 0.0456(3) 0.3675(2) 0.60914(16) 0.0207(5) Uani 1 1 d . . . . .
H9 H -0.0482 0.3413 0.6263 0.025 Uiso 1 1 calc R U . . .
C7 C 0.1691(3) 0.28659(19) 0.58724(16) 0.0198(5) Uani 1 1 d . . . . .
C8 C 0.1322(3) 0.1721(2) 0.58978(18) 0.0249(5) Uani 1 1 d . . . . .
H8A H 0.1970 0.1438 0.5381 0.037 Uiso 1 1 calc R U . . .
H8B H 0.0285 0.1803 0.5849 0.037 Uiso 1 1 calc R U . . .
H8C H 0.1472 0.1177 0.6480 0.037 Uiso 1 1 calc R U . . .
N1 N 0.3068(2) 0.31010(16) 0.56592(13) 0.0178(4) Uani 1 1 d . . . . .
C2 C 0.4403(3) 0.23470(19) 0.54809(15) 0.0175(5) Uani 1 1 d . . . . .
C3 C 0.4635(3) 0.11486(19) 0.57378(16) 0.0205(5) Uani 1 1 d . . . . .
H3 H 0.3822 0.0745 0.6058 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6037(3) 0.0548(2) 0.55296(17) 0.0236(5) Uani 1 1 d . . . . .
H4 H 0.6168 -0.0264 0.5690 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7248(3) 0.1112(2) 0.50914(16) 0.0226(5) Uani 1 1 d . . . . .
H5 H 0.8202 0.0689 0.4950 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7068(3) 0.2298(2) 0.48572(16) 0.0220(5) Uani 1 1 d . . . . .
H6 H 0.7898 0.2690 0.4560 0.026 Uiso 1 1 calc R U . . .
C1 C 0.5668(3) 0.29058(19) 0.50600(16) 0.0187(5) Uani 1 1 d . . . . .
O1 O 0.54478(18) 0.40556(13) 0.48849(12) 0.0219(4) Uani 1 1 d . . . . .
Fe2 Fe 0.35839(4) 0.25080(3) 0.85804(2) 0.01723(9) Uani 1 1 d . . . . .
Cu2 Cu 0.91931(3) 0.05190(2) 0.92197(2) 0.01523(8) Uani 1 1 d . . . . .
C36 C 0.3513(3) 0.0797(2) 0.91086(19) 0.0285(6) Uani 1 1 d . . . . .
H36 H 0.4343 0.0217 0.9171 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2732(3) 0.1407(2) 0.97750(18) 0.0279(6) Uani 1 1 d . . . . .
H37 H 0.2944 0.1304 1.0365 0.034 Uiso 1 1 calc R U . . .
C38 C 0.1581(3) 0.2196(2) 0.94102(19) 0.0305(6) Uani 1 1 d . . . . .
H38 H 0.0892 0.2721 0.9709 0.037 Uiso 1 1 calc R U . . .
C39 C 0.1640(3) 0.2066(2) 0.8522(2) 0.0328(6) Uani 1 1 d . . . . .
H39 H 0.0988 0.2484 0.8124 0.039 Uiso 1 1 calc R U . . .
C40 C 0.2835(3) 0.1207(2) 0.83291(19) 0.0302(6) Uani 1 1 d . . . . .
H40 H 0.3130 0.0950 0.7778 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5004(3) 0.31773(19) 0.74117(16) 0.0193(5) Uani 1 1 d . . . . .
H32 H 0.5238 0.2941 0.6853 0.023 Uiso 1 1 calc R U . . .
C33 C 0.3847(3) 0.4043(2) 0.76498(17) 0.0219(5) Uani 1 1 d . . . . .
H33 H 0.3175 0.4491 0.7274 0.026 Uiso 1 1 calc R U . . .
C34 C 0.3860(3) 0.4127(2) 0.85386(17) 0.0220(5) Uani 1 1 d . . . . .
H34 H 0.3199 0.4637 0.8864 0.026 Uiso 1 1 calc R U . . .
C35 C 0.5033(3) 0.33162(19) 0.88612(16) 0.0199(5) Uani 1 1 d . . . . .
H35 H 0.5291 0.3190 0.9441 0.024 Uiso 1 1 calc R U . . .
C31 C 0.5761(2) 0.27219(19) 0.81660(15) 0.0168(5) Uani 1 1 d . . . . .
O4 O 0.76666(17) 0.17038(13) 0.89158(11) 0.0185(3) Uani 1 1 d . . . . .
C30 C 0.7016(2) 0.17797(19) 0.82515(15) 0.0163(5) Uani 1 1 d . . . . .
C29 C 0.7382(3) 0.10528(19) 0.76638(16) 0.0199(5) Uani 1 1 d . . . . .
H29 H 0.6758 0.1174 0.7238 0.024 Uiso 1 1 calc R U . . .
C27 C 0.8584(3) 0.01497(19) 0.76280(15) 0.0187(5) Uani 1 1 d . . . . .
C28 C 0.8605(3) -0.0597(2) 0.70043(19) 0.0298(6) Uani 1 1 d . . . . .
H28A H 0.9273 -0.0345 0.6412 0.045 Uiso 1 1 calc R U . . .
H28B H 0.7602 -0.0541 0.6905 0.045 Uiso 1 1 calc R U . . .
H28C H 0.8955 -0.1392 0.7291 0.045 Uiso 1 1 calc R U . . .
N2 N 0.9601(2) -0.00512(15) 0.81346(12) 0.0159(4) Uani 1 1 d . . . . .
C22 C 1.0911(2) -0.08649(18) 0.80959(15) 0.0165(5) Uani 1 1 d . . . . .
C23 C 1.1734(3) -0.1273(2) 0.73391(16) 0.0251(6) Uani 1 1 d . . . . .
H23 H 1.1398 -0.1035 0.6775 0.030 Uiso 1 1 calc R U . . .
C24 C 1.3037(3) -0.2022(2) 0.74041(18) 0.0344(7) Uani 1 1 d . . . . .
H24 H 1.3586 -0.2295 0.6884 0.041 Uiso 1 1 calc R U . . .
C25 C 1.3549(3) -0.2379(2) 0.82199(18) 0.0335(7) Uani 1 1 d . . . . .
H25 H 1.4428 -0.2912 0.8264 0.040 Uiso 1 1 calc R U . . .
C26 C 1.2771(3) -0.1953(2) 0.89741(17) 0.0249(5) Uani 1 1 d . . . . .
H26 H 1.3123 -0.2187 0.9533 0.030 Uiso 1 1 calc R U . . .
C21 C 1.1482(3) -0.11885(18) 0.89062(15) 0.0166(5) Uani 1 1 d . . . . .
O3 O 1.07346(17) -0.06889(13) 0.95849(10) 0.0175(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                               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 C12 2.035(2) . ?
Fe1 C19 2.043(3) . ?
Fe1 C11 2.046(2) . ?
Fe1 C20 2.047(3) . ?
Fe1 C16 2.049(3) . ?
Fe1 C13 2.049(2) . ?
Fe1 C15 2.050(2) . ?
Fe1 C17 2.053(3) . ?
Fe1 C14 2.057(3) . ?
Fe1 C18 2.057(3) . ?
Cu1 O2 1.8659(16) . ?
Cu1 O1 1.9153(16) . ?
Cu1 N1 1.9293(19) . ?
Cu1 O1 1.9595(16) 2_666 ?
Cu1 Cu1 3.0369(6) 2_666 ?
C16 C20 1.419(4) . ?
C16 C17 1.419(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.423(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.404(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C12 C13 1.415(3) . ?
C12 C11 1.437(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.418(3) . ?
C14 H14 0.9500 . ?
C15 C11 1.425(3) . ?
C15 H15 0.9500 . ?
C11 C10 1.477(3) . ?
O2 C10 1.296(3) . ?
C10 C9 1.384(3) . ?
C9 C7 1.409(3) . ?
C9 H9 0.9500 . ?
C7 N1 1.325(3) . ?
C7 C8 1.510(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1 C2 1.420(3) . ?
C2 C3 1.403(3) . ?
C2 C1 1.416(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C1 1.386(3) . ?
C6 H6 0.9500 . ?
C1 O1 1.349(3) . ?
O1 Cu1 1.9595(16) 2_666 ?
Fe2 C32 2.030(2) . ?
Fe2 C31 2.035(2) . ?
Fe2 C35 2.035(2) . ?
Fe2 C38 2.036(2) . ?
Fe2 C39 2.042(3) . ?
Fe2 C37 2.042(2) . ?
Fe2 C36 2.043(2) . ?
Fe2 C33 2.044(2) . ?
Fe2 C40 2.045(2) . ?
Fe2 C34 2.047(2) . ?
Cu2 O4 1.8746(16) . ?
Cu2 O3 1.9225(16) . ?
Cu2 N2 1.9238(18) . ?
Cu2 O3 1.9385(15) 2_757 ?
Cu2 Cu2 3.0096(6) 2_757 ?
C36 C37 1.416(4) . ?
C36 C40 1.423(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.416(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.414(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.416(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C32 C33 1.419(3) . ?
C32 C31 1.437(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.411(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.417(3) . ?
C34 H34 0.9500 . ?
C35 C31 1.428(3) . ?
C35 H35 0.9500 . ?
C31 C30 1.482(3) . ?
O4 C30 1.295(3) . ?
C30 C29 1.390(3) . ?
C29 C27 1.419(3) . ?
C29 H29 0.9500 . ?
C27 N2 1.327(3) . ?
C27 C28 1.507(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N2 C22 1.423(3) . ?
C22 C23 1.395(3) . ?
C22 C21 1.409(3) . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 C21 1.383(3) . ?
C26 H26 0.9500 . ?
C21 O3 1.341(3) . ?
O3 Cu2 1.9385(15) 2_757 ?

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
C12 Fe1 C19 124.50(10) . . ?
C12 Fe1 C11 41.22(9) . . ?
C19 Fe1 C11 161.98(11) . . ?
C12 Fe1 C20 160.79(10) . . ?
C19 Fe1 C20 40.14(11) . . ?
C11 Fe1 C20 156.54(10) . . ?
C12 Fe1 C16 157.16(10) . . ?
C19 Fe1 C16 68.06(11) . . ?
C11 Fe1 C16 121.35(10) . . ?
C20 Fe1 C16 40.55(10) . . ?
C12 Fe1 C13 40.53(9) . . ?
C19 Fe1 C13 107.55(10) . . ?
C11 Fe1 C13 68.57(9) . . ?
C20 Fe1 C13 124.31(10) . . ?
C16 Fe1 C13 161.01(10) . . ?
C12 Fe1 C15 68.57(10) . . ?
C19 Fe1 C15 155.82(11) . . ?
C11 Fe1 C15 40.72(9) . . ?
C20 Fe1 C15 121.28(10) . . ?
C16 Fe1 C15 107.97(10) . . ?
C13 Fe1 C15 68.00(10) . . ?
C12 Fe1 C17 121.82(11) . . ?
C19 Fe1 C17 68.17(11) . . ?
C11 Fe1 C17 108.07(10) . . ?
C20 Fe1 C17 68.01(11) . . ?
C16 Fe1 C17 40.50(11) . . ?
C13 Fe1 C17 156.89(11) . . ?
C15 Fe1 C17 125.31(10) . . ?
C12 Fe1 C14 68.17(10) . . ?
C19 Fe1 C14 120.81(11) . . ?
C11 Fe1 C14 68.38(9) . . ?
C20 Fe1 C14 107.67(10) . . ?
C16 Fe1 C14 124.76(10) . . ?
C13 Fe1 C14 40.24(10) . . ?
C15 Fe1 C14 40.41(9) . . ?
C17 Fe1 C14 161.71(10) . . ?
C12 Fe1 C18 108.04(11) . . ?
C19 Fe1 C18 40.60(11) . . ?
C11 Fe1 C18 125.23(11) . . ?
C20 Fe1 C18 67.75(11) . . ?
C16 Fe1 C18 67.92(11) . . ?
C13 Fe1 C18 121.63(11) . . ?
C15 Fe1 C18 162.11(11) . . ?
C17 Fe1 C18 40.35(11) . . ?
C14 Fe1 C18 156.27(10) . . ?
O2 Cu1 O1 175.73(7) . . ?
O2 Cu1 N1 99.14(7) . . ?
O1 Cu1 N1 85.08(7) . . ?
O2 Cu1 O1 99.10(7) . 2_666 ?
O1 Cu1 O1 76.80(7) . 2_666 ?
N1 Cu1 O1 160.46(8) . 2_666 ?
O2 Cu1 Cu1 136.97(5) . 2_666 ?
O1 Cu1 Cu1 38.92(5) . 2_666 ?
N1 Cu1 Cu1 123.64(6) . 2_666 ?
O1 Cu1 Cu1 37.88(4) 2_666 2_666 ?
C20 C16 C17 107.7(2) . . ?
C20 C16 Fe1 69.65(15) . . ?
C17 C16 Fe1 69.91(15) . . ?
C20 C16 H16 126.1 . . ?
C17 C16 H16 126.1 . . ?
Fe1 C16 H16 125.9 . . ?
C18 C17 C16 107.9(2) . . ?
C18 C17 Fe1 69.99(16) . . ?
C16 C17 Fe1 69.59(15) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
Fe1 C17 H17 126.0 . . ?
C17 C18 C19 107.9(3) . . ?
C17 C18 Fe1 69.67(16) . . ?
C19 C18 Fe1 69.18(16) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
Fe1 C18 H18 126.7 . . ?
C20 C19 C18 108.1(2) . . ?
C20 C19 Fe1 70.06(15) . . ?
C18 C19 Fe1 70.22(15) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 H19 126.0 . . ?
Fe1 C19 H19 125.3 . . ?
C19 C20 C16 108.4(2) . . ?
C19 C20 Fe1 69.80(15) . . ?
C16 C20 Fe1 69.80(14) . . ?
C19 C20 H20 125.8 . . ?
C16 C20 H20 125.8 . . ?
Fe1 C20 H20 126.2 . . ?
C13 C12 C11 108.0(2) . . ?
C13 C12 Fe1 70.26(14) . . ?
C11 C12 Fe1 69.78(13) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Fe1 C12 H12 125.5 . . ?
C14 C13 C12 108.4(2) . . ?
C14 C13 Fe1 70.18(14) . . ?
C12 C13 Fe1 69.22(14) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
Fe1 C13 H13 126.4 . . ?
C13 C14 C15 108.1(2) . . ?
C13 C14 Fe1 69.58(14) . . ?
C15 C14 Fe1 69.54(14) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Fe1 C14 H14 126.5 . . ?
C14 C15 C11 108.3(2) . . ?
C14 C15 Fe1 70.05(14) . . ?
C11 C15 Fe1 69.48(14) . . ?
C14 C15 H15 125.8 . . ?
C11 C15 H15 125.8 . . ?
Fe1 C15 H15 126.2 . . ?
C15 C11 C12 107.1(2) . . ?
C15 C11 C10 127.0(2) . . ?
C12 C11 C10 125.9(2) . . ?
C15 C11 Fe1 69.80(13) . . ?
C12 C11 Fe1 68.99(13) . . ?
C10 C11 Fe1 125.89(18) . . ?
C10 O2 Cu1 121.70(14) . . ?
O2 C10 C9 125.7(2) . . ?
O2 C10 C11 115.3(2) . . ?
C9 C10 C11 118.9(2) . . ?
C10 C9 C7 128.4(2) . . ?
C10 C9 H9 115.8 . . ?
C7 C9 H9 115.8 . . ?
N1 C7 C9 122.1(2) . . ?
N1 C7 C8 122.9(2) . . ?
C9 C7 C8 114.9(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 127.62(19) . . ?
C7 N1 Cu1 121.10(16) . . ?
C2 N1 Cu1 110.82(14) . . ?
C3 C2 C1 117.3(2) . . ?
C3 C2 N1 128.6(2) . . ?
C1 C2 N1 113.91(19) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.5(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
O1 C1 C6 121.7(2) . . ?
O1 C1 C2 116.7(2) . . ?
C6 C1 C2 121.5(2) . . ?
C1 O1 Cu1 112.58(14) . . ?
C1 O1 Cu1 141.05(15) . 2_666 ?
Cu1 O1 Cu1 103.21(7) . 2_666 ?
C32 Fe2 C31 41.40(9) . . ?
C32 Fe2 C35 69.06(10) . . ?
C31 Fe2 C35 41.08(9) . . ?
C32 Fe2 C38 156.53(11) . . ?
C31 Fe2 C38 160.92(11) . . ?
C35 Fe2 C38 124.27(11) . . ?
C32 Fe2 C39 120.91(11) . . ?
C31 Fe2 C39 156.78(11) . . ?
C35 Fe2 C39 160.79(11) . . ?
C38 Fe2 C39 40.58(12) . . ?
C32 Fe2 C37 160.95(10) . . ?
C31 Fe2 C37 124.06(10) . . ?
C35 Fe2 C37 107.97(10) . . ?
C38 Fe2 C37 40.63(11) . . ?
C39 Fe2 C37 68.13(11) . . ?
C32 Fe2 C36 123.83(10) . . ?
C31 Fe2 C36 107.10(10) . . ?
C35 Fe2 C36 121.90(10) . . ?
C38 Fe2 C36 68.43(11) . . ?
C39 Fe2 C36 68.24(11) . . ?
C37 Fe2 C36 40.57(10) . . ?
C32 Fe2 C33 40.76(9) . . ?
C31 Fe2 C33 68.90(10) . . ?
C35 Fe2 C33 68.32(10) . . ?
C38 Fe2 C33 121.52(10) . . ?
C39 Fe2 C33 107.55(11) . . ?
C37 Fe2 C33 157.22(10) . . ?
C36 Fe2 C33 160.65(10) . . ?
C32 Fe2 C40 106.72(10) . . ?
C31 Fe2 C40 121.07(10) . . ?
C35 Fe2 C40 157.34(11) . . ?
C38 Fe2 C40 68.46(11) . . ?
C39 Fe2 C40 40.55(11) . . ?
C37 Fe2 C40 68.35(11) . . ?
C36 Fe2 C40 40.74(11) . . ?
C33 Fe2 C40 123.87(11) . . ?
C32 Fe2 C34 68.61(10) . . ?
C31 Fe2 C34 68.86(9) . . ?
C35 Fe2 C34 40.64(9) . . ?
C38 Fe2 C34 107.80(10) . . ?
C39 Fe2 C34 124.20(11) . . ?
C37 Fe2 C34 122.19(10) . . ?
C36 Fe2 C34 157.58(11) . . ?
C33 Fe2 C34 40.36(10) . . ?
C40 Fe2 C34 160.39(11) . . ?
O4 Cu2 O3 177.54(6) . . ?
O4 Cu2 N2 98.24(7) . . ?
O3 Cu2 N2 84.16(7) . . ?
O4 Cu2 O3 100.03(7) . 2_757 ?
O3 Cu2 O3 77.57(7) . 2_757 ?
N2 Cu2 O3 161.72(7) . 2_757 ?
O4 Cu2 Cu2 138.62(5) . 2_757 ?
O3 Cu2 Cu2 38.98(4) . 2_757 ?
N2 Cu2 Cu2 123.13(6) . 2_757 ?
O3 Cu2 Cu2 38.59(5) 2_757 2_757 ?
C37 C36 C40 107.9(2) . . ?
C37 C36 Fe2 69.68(14) . . ?
C40 C36 Fe2 69.70(15) . . ?
C37 C36 H36 126.0 . . ?
C40 C36 H36 126.0 . . ?
Fe2 C36 H36 126.2 . . ?
C38 C37 C36 108.2(3) . . ?
C38 C37 Fe2 69.46(14) . . ?
C36 C37 Fe2 69.75(15) . . ?
C38 C37 H37 125.9 . . ?
C36 C37 H37 125.9 . . ?
Fe2 C37 H37 126.4 . . ?
C39 C38 C37 107.9(2) . . ?
C39 C38 Fe2 69.93(15) . . ?
C37 C38 Fe2 69.91(14) . . ?
C39 C38 H38 126.1 . . ?
C37 C38 H38 126.1 . . ?
Fe2 C38 H38 125.7 . . ?
C38 C39 C40 108.4(2) . . ?
C38 C39 Fe2 69.49(15) . . ?
C40 C39 Fe2 69.84(15) . . ?
C38 C39 H39 125.8 . . ?
C40 C39 H39 125.8 . . ?
Fe2 C39 H39 126.4 . . ?
C39 C40 C36 107.6(2) . . ?
C39 C40 Fe2 69.61(15) . . ?
C36 C40 Fe2 69.56(14) . . ?
C39 C40 H40 126.2 . . ?
C36 C40 H40 126.2 . . ?
Fe2 C40 H40 126.2 . . ?
C33 C32 C31 107.8(2) . . ?
C33 C32 Fe2 70.14(13) . . ?
C31 C32 Fe2 69.48(13) . . ?
C33 C32 H32 126.1 . . ?
C31 C32 H32 126.1 . . ?
Fe2 C32 H32 125.9 . . ?
C34 C33 C32 108.6(2) . . ?
C34 C33 Fe2 69.95(14) . . ?
C32 C33 Fe2 69.10(13) . . ?
C34 C33 H33 125.7 . . ?
C32 C33 H33 125.7 . . ?
Fe2 C33 H33 126.8 . . ?
C33 C34 C35 108.1(2) . . ?
C33 C34 Fe2 69.69(13) . . ?
C35 C34 Fe2 69.22(13) . . ?
C33 C34 H34 125.9 . . ?
C35 C34 H34 125.9 . . ?
Fe2 C34 H34 126.7 . . ?
C34 C35 C31 108.4(2) . . ?
C34 C35 Fe2 70.14(14) . . ?
C31 C35 Fe2 69.45(13) . . ?
C34 C35 H35 125.8 . . ?
C31 C35 H35 125.8 . . ?
Fe2 C35 H35 126.2 . . ?
C35 C31 C32 107.1(2) . . ?
C35 C31 C30 125.0(2) . . ?
C32 C31 C30 127.8(2) . . ?
C35 C31 Fe2 69.46(13) . . ?
C32 C31 Fe2 69.12(13) . . ?
C30 C31 Fe2 124.46(15) . . ?
C30 O4 Cu2 122.14(14) . . ?
O4 C30 C29 125.6(2) . . ?
O4 C30 C31 114.01(19) . . ?
C29 C30 C31 120.4(2) . . ?
C30 C29 C27 127.3(2) . . ?
C30 C29 H29 116.4 . . ?
C27 C29 H29 116.3 . . ?
N2 C27 C29 122.2(2) . . ?
N2 C27 C28 121.8(2) . . ?
C29 C27 C28 115.9(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 N2 C22 126.83(19) . . ?
C27 N2 Cu2 120.53(15) . . ?
C22 N2 Cu2 111.26(14) . . ?
C23 C22 C21 118.2(2) . . ?
C23 C22 N2 127.8(2) . . ?
C21 C22 N2 113.72(18) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.7(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 119.8(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 119.7(2) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
O3 C21 C26 122.6(2) . . ?
O3 C21 C22 116.3(2) . . ?
C26 C21 C22 121.0(2) . . ?
C21 O3 Cu2 113.20(14) . . ?
C21 O3 Cu2 143.15(15) . 2_757 ?
Cu2 O3 Cu2 102.43(7) . 2_757 ?

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 C16 C17 C18 0.1(3) . . . . ?
Fe1 C16 C17 C18 59.74(19) . . . . ?
C20 C16 C17 Fe1 -59.62(18) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
Fe1 C17 C18 C19 58.82(19) . . . . ?
C16 C17 C18 Fe1 -59.49(19) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
Fe1 C18 C19 C20 60.10(19) . . . . ?
C17 C18 C19 Fe1 -59.1(2) . . . . ?
C18 C19 C20 C16 -0.9(3) . . . . ?
Fe1 C19 C20 C16 59.31(18) . . . . ?
C18 C19 C20 Fe1 -60.20(19) . . . . ?
C17 C16 C20 C19 0.5(3) . . . . ?
Fe1 C16 C20 C19 -59.30(19) . . . . ?
C17 C16 C20 Fe1 59.79(19) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
Fe1 C12 C13 C14 -59.41(18) . . . . ?
C11 C12 C13 Fe1 59.82(17) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
Fe1 C13 C14 C15 -59.05(17) . . . . ?
C12 C13 C14 Fe1 58.81(18) . . . . ?
C13 C14 C15 C11 0.0(3) . . . . ?
Fe1 C14 C15 C11 -59.11(17) . . . . ?
C13 C14 C15 Fe1 59.07(17) . . . . ?
C14 C15 C11 C12 0.3(3) . . . . ?
Fe1 C15 C11 C12 -59.17(17) . . . . ?
C14 C15 C11 C10 179.8(2) . . . . ?
Fe1 C15 C11 C10 120.3(3) . . . . ?
C14 C15 C11 Fe1 59.47(17) . . . . ?
C13 C12 C11 C15 -0.4(3) . . . . ?
Fe1 C12 C11 C15 59.68(17) . . . . ?
C13 C12 C11 C10 -179.9(2) . . . . ?
Fe1 C12 C11 C10 -119.8(2) . . . . ?
C13 C12 C11 Fe1 -60.12(17) . . . . ?
N1 Cu1 O2 C10 -10.1(2) . . . . ?
O1 Cu1 O2 C10 176.89(18) 2_666 . . . ?
Cu1 Cu1 O2 C10 175.81(14) 2_666 . . . ?
Cu1 O2 C10 C9 3.5(3) . . . . ?
Cu1 O2 C10 C11 -174.43(16) . . . . ?
C15 C11 C10 O2 -176.1(2) . . . . ?
C12 C11 C10 O2 3.3(4) . . . . ?
Fe1 C11 C10 O2 -85.4(3) . . . . ?
C15 C11 C10 C9 5.7(4) . . . . ?
C12 C11 C10 C9 -174.9(2) . . . . ?
Fe1 C11 C10 C9 96.4(3) . . . . ?
O2 C10 C9 C7 2.5(4) . . . . ?
C11 C10 C9 C7 -179.6(2) . . . . ?
C10 C9 C7 N1 2.9(4) . . . . ?
C10 C9 C7 C8 -176.9(2) . . . . ?
C9 C7 N1 C2 175.9(2) . . . . ?
C8 C7 N1 C2 -4.3(4) . . . . ?
C9 C7 N1 Cu1 -12.7(3) . . . . ?
C8 C7 N1 Cu1 167.17(18) . . . . ?
C7 N1 C2 C3 -20.5(4) . . . . ?
Cu1 N1 C2 C3 167.3(2) . . . . ?
C7 N1 C2 C1 165.6(2) . . . . ?
Cu1 N1 C2 C1 -6.6(2) . . . . ?
C1 C2 C3 C4 -4.1(3) . . . . ?
N1 C2 C3 C4 -177.8(2) . . . . ?
C2 C3 C4 C5 2.1(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C5 C6 C1 O1 176.9(2) . . . . ?
C5 C6 C1 C2 -1.6(4) . . . . ?
C3 C2 C1 O1 -174.7(2) . . . . ?
N1 C2 C1 O1 -0.1(3) . . . . ?
C3 C2 C1 C6 3.9(3) . . . . ?
N1 C2 C1 C6 178.5(2) . . . . ?
C6 C1 O1 Cu1 -171.74(18) . . . . ?
C2 C1 O1 Cu1 6.9(3) . . . . ?
C6 C1 O1 Cu1 -16.5(4) . . . 2_666 ?
C2 C1 O1 Cu1 162.07(18) . . . 2_666 ?
C40 C36 C37 C38 -0.4(3) . . . . ?
Fe2 C36 C37 C38 59.03(17) . . . . ?
C40 C36 C37 Fe2 -59.42(17) . . . . ?
C36 C37 C38 C39 0.7(3) . . . . ?
Fe2 C37 C38 C39 59.88(18) . . . . ?
C36 C37 C38 Fe2 -59.21(17) . . . . ?
C37 C38 C39 C40 -0.7(3) . . . . ?
Fe2 C38 C39 C40 59.18(17) . . . . ?
C37 C38 C39 Fe2 -59.87(17) . . . . ?
C38 C39 C40 C36 0.4(3) . . . . ?
Fe2 C39 C40 C36 59.41(17) . . . . ?
C38 C39 C40 Fe2 -58.97(18) . . . . ?
C37 C36 C40 C39 0.0(3) . . . . ?
Fe2 C36 C40 C39 -59.43(17) . . . . ?
C37 C36 C40 Fe2 59.41(17) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
Fe2 C32 C33 C34 58.96(16) . . . . ?
C31 C32 C33 Fe2 -59.51(15) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
Fe2 C33 C34 C35 58.73(16) . . . . ?
C32 C33 C34 Fe2 -58.44(16) . . . . ?
C33 C34 C35 C31 0.1(3) . . . . ?
Fe2 C34 C35 C31 59.11(16) . . . . ?
C33 C34 C35 Fe2 -59.02(16) . . . . ?
C34 C35 C31 C32 -0.4(3) . . . . ?
Fe2 C35 C31 C32 59.11(16) . . . . ?
C34 C35 C31 C30 -177.9(2) . . . . ?
Fe2 C35 C31 C30 -118.4(2) . . . . ?
C34 C35 C31 Fe2 -59.54(16) . . . . ?
C33 C32 C31 C35 0.6(3) . . . . ?
Fe2 C32 C31 C35 -59.33(16) . . . . ?
C33 C32 C31 C30 178.0(2) . . . . ?
Fe2 C32 C31 C30 118.1(2) . . . . ?
C33 C32 C31 Fe2 59.93(16) . . . . ?
N2 Cu2 O4 C30 13.58(17) . . . . ?
O3 Cu2 O4 C30 -165.65(16) 2_757 . . . ?
Cu2 Cu2 O4 C30 -165.11(13) 2_757 . . . ?
Cu2 O4 C30 C29 -2.9(3) . . . . ?
Cu2 O4 C30 C31 175.46(14) . . . . ?
C35 C31 C30 O4 -16.3(3) . . . . ?
C32 C31 C30 O4 166.7(2) . . . . ?
Fe2 C31 C30 O4 -104.1(2) . . . . ?
C35 C31 C30 C29 162.2(2) . . . . ?
C32 C31 C30 C29 -14.8(3) . . . . ?
Fe2 C31 C30 C29 74.4(3) . . . . ?
O4 C30 C29 C27 -4.8(4) . . . . ?
C31 C30 C29 C27 176.9(2) . . . . ?
C30 C29 C27 N2 -5.3(4) . . . . ?
C30 C29 C27 C28 172.5(2) . . . . ?
C29 C27 N2 C22 -174.3(2) . . . . ?
C28 C27 N2 C22 8.0(3) . . . . ?
C29 C27 N2 Cu2 20.3(3) . . . . ?
C28 C27 N2 Cu2 -157.35(18) . . . . ?
C27 N2 C22 C23 28.7(4) . . . . ?
Cu2 N2 C22 C23 -164.7(2) . . . . ?
C27 N2 C22 C21 -157.9(2) . . . . ?
Cu2 N2 C22 C21 8.6(2) . . . . ?
C21 C22 C23 C24 3.3(4) . . . . ?
N2 C22 C23 C24 176.4(2) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 C26 -2.0(5) . . . . ?
C24 C25 C26 C21 0.8(4) . . . . ?
C25 C26 C21 O3 -175.4(2) . . . . ?
C25 C26 C21 C22 2.5(4) . . . . ?
C23 C22 C21 O3 173.6(2) . . . . ?
N2 C22 C21 O3 -0.5(3) . . . . ?
C23 C22 C21 C26 -4.5(3) . . . . ?
N2 C22 C21 C26 -178.5(2) . . . . ?
C26 C21 O3 Cu2 169.99(18) . . . . ?
C22 C21 O3 Cu2 -8.0(2) . . . . ?
C26 C21 O3 Cu2 5.8(4) . . . 2_757 ?
C22 C21 O3 Cu2 -172.21(17) . . . 2_757 ?

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#===END OF CIF FILE FOR NN155                                                #
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