# 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 2019

####################################################################### 
# 
# 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_NN215
_database_code_depnum_ccdc_archive 'CCDC 1901888'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;


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


_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 N2 Ni O4'
_chemical_formula_sum            'C40 H32 N2 Ni O4'
_chemical_formula_weight         663.38
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   6.0553(2)
_cell_length_b                   28.0406(9)
_cell_length_c                   18.5892(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.3880(10)
_cell_angle_gamma                90
_cell_volume                     3155.41(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    4876
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.15
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1384
_exptl_special_details           ?

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

_exptl_absorpt_coefficient_mu    0.662
_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  0.856
_exptl_absorpt_correction_T_max  0.942

#----------------------------------------------------------------------------#
#                                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
_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  0.0536
_diffrn_reflns_av_uneti/neti     0.0582
_diffrn_reflns_number            27756
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.091
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             7217
_reflns_number_gt                4894
_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    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             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)+(0.0703P)²+1.2448P] 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         7217
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.061

#...............................................................................
# .RES SHELXL file: renum.res
# .HKL SHELXL file: renum.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 1.35418(5) 0.17604(2) 0.12267(2) 0.03063(12) Uani 1 1 d . . . . .
N1 N 1.5780(3) 0.13893(8) 0.08298(12) 0.0326(5) Uani 1 1 d . . . . .
N2 N 1.1318(3) 0.21713(7) 0.16041(11) 0.0298(5) Uani 1 1 d . . . . .
O1 O 1.4082(3) 0.22027(6) 0.05289(10) 0.0341(4) Uani 1 1 d . . . . .
O2 O 1.2761(3) 0.13358(6) 0.19188(10) 0.0371(4) Uani 1 1 d . . . . .
O3 O 0.9165(3) -0.01304(7) 0.41511(11) 0.0481(5) Uani 1 1 d . . . . .
O4 O 0.0612(3) 0.38041(6) 0.17150(10) 0.0335(4) Uani 1 1 d . . . . .
C1 C 1.5798(4) 0.20852(10) 0.01354(14) 0.0329(6) Uani 1 1 d . . . . .
C2 C 1.6905(4) 0.16522(10) 0.02994(14) 0.0334(6) Uani 1 1 d . . . . .
C3 C 1.8928(4) 0.15609(10) -0.00162(15) 0.0378(6) Uani 1 1 d . . . . .
H3 H 1.9756 0.1287 0.0122 0.045 Uiso 1 1 calc R U . . .
C4 C 1.9734(5) 0.18687(11) -0.05306(15) 0.0404(7) Uani 1 1 d . . . . .
H4 H 2.1112 0.1804 -0.0744 0.049 Uiso 1 1 calc R U . . .
C5 C 1.8545(5) 0.22711(11) -0.07360(15) 0.0429(7) Uani 1 1 d . . . . .
H5 H 1.9082 0.2474 -0.1102 0.052 Uiso 1 1 calc R U . . .
C6 C 1.6572(5) 0.23780(10) -0.04078(14) 0.0383(6) Uani 1 1 d . . . . .
H6 H 1.5749 0.2651 -0.0554 0.046 Uiso 1 1 calc R U . . .
C7 C 1.6094(5) 0.09287(11) 0.09799(17) 0.0445(7) Uani 1 1 d . . . . .
C8 C 1.7642(6) 0.06174(12) 0.0551(2) 0.0725(12) Uani 1 1 d . . . . .
H8A H 1.7564 0.0712 0.0044 0.109 Uiso 1 1 calc R U . . .
H8B H 1.7201 0.0283 0.0596 0.109 Uiso 1 1 calc R U . . .
H8C H 1.9158 0.0657 0.0738 0.109 Uiso 1 1 calc R U . . .
C9 C 1.4920(5) 0.06907(10) 0.15187(16) 0.0438(7) Uani 1 1 d . . . . .
H9 H 1.5216 0.0360 0.1582 0.053 Uiso 1 1 calc R U . . .
C10 C 1.3394(4) 0.08902(9) 0.19605(15) 0.0333(6) Uani 1 1 d . . . . .
C11 C 1.2262(4) 0.06134(9) 0.25209(14) 0.0319(6) Uani 1 1 d . . . . .
C12 C 1.3162(4) 0.02008(10) 0.28332(15) 0.0359(6) Uani 1 1 d . . . . .
H12 H 1.4535 0.0083 0.2672 0.043 Uiso 1 1 calc R U . . .
C13 C 1.2089(5) -0.00380(10) 0.33707(15) 0.0386(6) Uani 1 1 d . . . . .
H13 H 1.2726 -0.0318 0.3575 0.046 Uiso 1 1 calc R U . . .
C14 C 1.0091(4) 0.01283(10) 0.36138(15) 0.0373(6) Uani 1 1 d . . . . .
C15 C 0.9147(4) 0.05320(10) 0.33061(15) 0.0373(6) Uani 1 1 d . . . . .
H15 H 0.7758 0.0644 0.3463 0.045 Uiso 1 1 calc R U . . .
C16 C 1.0239(4) 0.07709(10) 0.27695(15) 0.0374(6) Uani 1 1 d . . . . .
H16 H 0.9591 0.1050 0.2565 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7344(5) 0.00767(13) 0.45023(17) 0.0530(8) Uani 1 1 d . . . . .
H17A H 0.7750 0.0396 0.4676 0.079 Uiso 1 1 calc R U . . .
H17B H 0.6939 -0.0124 0.4911 0.079 Uiso 1 1 calc R U . . .
H17C H 0.6085 0.0101 0.4163 0.079 Uiso 1 1 calc R U . . .
C18 C 1.0950(4) 0.22064(10) 0.23143(15) 0.0374(6) Uani 1 1 d . . . . .
H18 H 1.1863 0.2029 0.2640 0.045 Uiso 1 1 calc R U . . .
C19 C 0.9311(4) 0.24876(10) 0.25861(15) 0.0379(6) Uani 1 1 d . . . . .
H19 H 0.9158 0.2509 0.3093 0.045 Uiso 1 1 calc R U . . .
C20 C 0.7860(4) 0.27438(9) 0.21331(14) 0.0295(5) Uani 1 1 d . . . . .
C21 C 0.8282(4) 0.27081(9) 0.13980(14) 0.0309(6) Uani 1 1 d . . . . .
H21 H 0.7383 0.2877 0.1059 0.037 Uiso 1 1 calc R U . . .
C22 C 0.9997(4) 0.24289(9) 0.11628(14) 0.0306(6) Uani 1 1 d . . . . .
H22 H 1.0257 0.2418 0.0661 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6153(4) 0.30255(9) 0.24589(14) 0.0323(6) Uani 1 1 d . . . . .
H23 H 0.6292 0.3046 0.2968 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4380(4) 0.32672(9) 0.21755(14) 0.0291(5) Uani 1 1 d . . . . .
C25 C 0.2945(4) 0.35173(9) 0.26601(14) 0.0315(6) Uani 1 1 d . . . . .
H25 H 0.3288 0.3507 0.3161 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1168(4) 0.37609(9) 0.24384(14) 0.0312(6) Uani 1 1 d . . . . .
C27 C 0.1864(4) 0.35583(9) 0.12315(14) 0.0319(6) Uani 1 1 d . . . . .
C28 C 0.3635(4) 0.32951(9) 0.14315(15) 0.0319(6) Uani 1 1 d . . . . .
H28 H 0.4412 0.3124 0.1076 0.038 Uiso 1 1 calc R U . . .
C29 C -0.0432(4) 0.40018(9) 0.29015(15) 0.0326(6) Uani 1 1 d . . . . .
C30 C -0.0280(5) 0.39453(11) 0.36463(16) 0.0441(7) Uani 1 1 d . . . . .
H30 H 0.0886 0.3759 0.3852 0.053 Uiso 1 1 calc R U . . .
C31 C -0.1800(5) 0.41559(11) 0.40911(17) 0.0471(7) Uani 1 1 d . . . . .
H31 H -0.1662 0.4117 0.4598 0.056 Uiso 1 1 calc R U . . .
C32 C -0.3510(4) 0.44208(10) 0.37984(17) 0.0422(7) Uani 1 1 d . . . . .
H32 H -0.4565 0.4562 0.4102 0.051 Uiso 1 1 calc R U . . .
C33 C -0.3688(5) 0.44803(10) 0.30704(17) 0.0425(7) Uani 1 1 d . . . . .
H33 H -0.4861 0.4667 0.2871 0.051 Uiso 1 1 calc R U . . .
C34 C -0.2168(4) 0.42706(9) 0.26162(16) 0.0373(6) Uani 1 1 d . . . . .
H34 H -0.2321 0.4312 0.2110 0.045 Uiso 1 1 calc R U . . .
C35 C 0.0956(4) 0.36044(10) 0.04896(15) 0.0354(6) Uani 1 1 d . . . . .
C36 C -0.1094(5) 0.38099(11) 0.03467(17) 0.0439(7) Uani 1 1 d . . . . .
H36 H -0.1926 0.3932 0.0732 0.053 Uiso 1 1 calc R U . . .
C37 C -0.1939(5) 0.38383(12) -0.03491(18) 0.0523(8) Uani 1 1 d . . . . .
H37 H -0.3347 0.3979 -0.0436 0.063 Uiso 1 1 calc R U . . .
C38 C -0.0768(6) 0.36649(11) -0.09167(18) 0.0534(8) Uani 1 1 d . . . . .
H38 H -0.1363 0.3684 -0.1393 0.064 Uiso 1 1 calc R U . . .
C39 C 0.1275(6) 0.34634(12) -0.07882(18) 0.0544(8) Uani 1 1 d . . . . .
H39 H 0.2099 0.3343 -0.1177 0.065 Uiso 1 1 calc R U . . .
C40 C 0.2127(5) 0.34356(11) -0.00925(16) 0.0471(7) Uani 1 1 d . . . . .
H40 H 0.3545 0.3298 -0.0010 0.057 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 O2 1.8236(18) . ?
Ni1 O1 1.8300(18) . ?
Ni1 N1 1.874(2) . ?
Ni1 N2 1.918(2) . ?
N1 C7 1.334(4) . ?
N1 C2 1.419(3) . ?
N2 C22 1.343(3) . ?
N2 C18 1.348(3) . ?
O1 C1 1.327(3) . ?
O2 C10 1.308(3) . ?
O3 C14 1.366(3) . ?
O3 C17 1.419(4) . ?
O4 C27 1.375(3) . ?
O4 C26 1.384(3) . ?
C1 C6 1.392(4) . ?
C1 C2 1.417(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.410(4) . ?
C7 C8 1.520(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.371(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.480(4) . ?
C11 C16 1.392(4) . ?
C11 C12 1.399(4) . ?
C12 C13 1.378(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.374(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(3) . ?
C20 C23 1.445(3) . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.364(4) . ?
C23 H23 0.9500 . ?
C24 C28 1.447(4) . ?
C24 C25 1.448(3) . ?
C25 C26 1.331(3) . ?
C25 H25 0.9500 . ?
C26 C29 1.475(3) . ?
C27 C28 1.347(4) . ?
C27 C35 1.478(4) . ?
C28 H28 0.9500 . ?
C29 C34 1.388(4) . ?
C29 C30 1.394(4) . ?
C30 C31 1.384(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.389(4) . ?
C35 C40 1.391(4) . ?
C36 C37 1.382(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(4) . ?
C39 H39 0.9500 . ?
C40 H40 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 Ni1 O1 175.17(8) . . ?
O2 Ni1 N1 96.75(9) . . ?
O1 Ni1 N1 87.36(9) . . ?
O2 Ni1 N2 86.44(8) . . ?
O1 Ni1 N2 89.49(8) . . ?
N1 Ni1 N2 176.69(9) . . ?
C7 N1 C2 125.4(2) . . ?
C7 N1 Ni1 123.78(19) . . ?
C2 N1 Ni1 110.45(17) . . ?
C22 N2 C18 116.7(2) . . ?
C22 N2 Ni1 120.85(18) . . ?
C18 N2 Ni1 122.42(17) . . ?
C1 O1 Ni1 112.23(16) . . ?
C10 O2 Ni1 125.78(17) . . ?
C14 O3 C17 117.1(2) . . ?
C27 O4 C26 117.80(19) . . ?
O1 C1 C6 122.4(2) . . ?
O1 C1 C2 117.9(2) . . ?
C6 C1 C2 119.7(2) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 N1 129.7(2) . . ?
C1 C2 N1 111.2(2) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
N1 C7 C9 122.3(3) . . ?
N1 C7 C8 122.2(3) . . ?
C9 C7 C8 115.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C7 126.3(3) . . ?
C10 C9 H9 116.9 . . ?
C7 C9 H9 116.9 . . ?
O2 C10 C9 123.7(3) . . ?
O2 C10 C11 113.7(2) . . ?
C9 C10 C11 122.5(2) . . ?
C16 C11 C12 117.5(2) . . ?
C16 C11 C10 119.6(2) . . ?
C12 C11 C10 122.9(2) . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
O3 C14 C13 116.0(3) . . ?
O3 C14 C15 124.3(3) . . ?
C13 C14 C15 119.7(3) . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C11 121.7(3) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
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 . . ?
N2 C18 C19 122.7(2) . . ?
N2 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 115.0(2) . . ?
C21 C20 C23 126.7(2) . . ?
C19 C20 C23 118.2(2) . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N2 C22 C21 123.6(2) . . ?
N2 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
C24 C23 C20 132.3(2) . . ?
C24 C23 H23 113.8 . . ?
C20 C23 H23 113.8 . . ?
C23 C24 C28 128.3(2) . . ?
C23 C24 C25 118.6(2) . . ?
C28 C24 C25 113.0(2) . . ?
C26 C25 C24 123.3(2) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 C26 O4 121.4(2) . . ?
C25 C26 C29 126.3(2) . . ?
O4 C26 C29 112.3(2) . . ?
C28 C27 O4 122.8(2) . . ?
C28 C27 C35 125.5(2) . . ?
O4 C27 C35 111.6(2) . . ?
C27 C28 C24 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
C24 C28 H28 119.3 . . ?
C34 C29 C30 118.2(2) . . ?
C34 C29 C26 121.8(3) . . ?
C30 C29 C26 119.9(2) . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 120.2(3) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C40 117.6(3) . . ?
C36 C35 C27 121.7(3) . . ?
C40 C35 C27 120.7(2) . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 121.5(3) . . ?
C39 C40 H40 119.3 . . ?
C35 C40 H40 119.3 . . ?

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
O2 Ni1 N1 C7 12.2(2) . . . . ?
O1 Ni1 N1 C7 -165.3(2) . . . . ?
O2 Ni1 N1 C2 -174.10(17) . . . . ?
O1 Ni1 N1 C2 8.45(17) . . . . ?
N1 Ni1 O1 C1 -5.12(17) . . . . ?
N2 Ni1 O1 C1 173.87(17) . . . . ?
N1 Ni1 O2 C10 -11.7(2) . . . . ?
N2 Ni1 O2 C10 169.2(2) . . . . ?
Ni1 O1 C1 C6 -177.3(2) . . . . ?
Ni1 O1 C1 C2 0.5(3) . . . . ?
O1 C1 C2 C3 -168.8(2) . . . . ?
C6 C1 C2 C3 9.0(4) . . . . ?
O1 C1 C2 N1 6.3(3) . . . . ?
C6 C1 C2 N1 -175.8(2) . . . . ?
C7 N1 C2 C3 -21.7(5) . . . . ?
Ni1 N1 C2 C3 164.7(2) . . . . ?
C7 N1 C2 C1 163.8(3) . . . . ?
Ni1 N1 C2 C1 -9.8(3) . . . . ?
C1 C2 C3 C4 -5.8(4) . . . . ?
N1 C2 C3 C4 -180.0(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 2.4(4) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
O1 C1 C6 C5 171.1(3) . . . . ?
C2 C1 C6 C5 -6.6(4) . . . . ?
C2 N1 C7 C9 179.6(3) . . . . ?
Ni1 N1 C7 C9 -7.6(4) . . . . ?
C2 N1 C7 C8 -4.1(5) . . . . ?
Ni1 N1 C7 C8 168.7(3) . . . . ?
N1 C7 C9 C10 -1.7(5) . . . . ?
C8 C7 C9 C10 -178.2(3) . . . . ?
Ni1 O2 C10 C9 6.4(4) . . . . ?
Ni1 O2 C10 C11 -172.14(16) . . . . ?
C7 C9 C10 O2 2.5(5) . . . . ?
C7 C9 C10 C11 -179.1(3) . . . . ?
O2 C10 C11 C16 21.5(4) . . . . ?
C9 C10 C11 C16 -157.0(3) . . . . ?
O2 C10 C11 C12 -156.7(2) . . . . ?
C9 C10 C11 C12 24.7(4) . . . . ?
C16 C11 C12 C13 -0.5(4) . . . . ?
C10 C11 C12 C13 177.8(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C17 O3 C14 C13 168.6(2) . . . . ?
C17 O3 C14 C15 -12.1(4) . . . . ?
C12 C13 C14 O3 -179.5(2) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
O3 C14 C15 C16 179.3(3) . . . . ?
C13 C14 C15 C16 -1.5(4) . . . . ?
C14 C15 C16 C11 0.8(4) . . . . ?
C12 C11 C16 C15 0.2(4) . . . . ?
C10 C11 C16 C15 -178.2(2) . . . . ?
C22 N2 C18 C19 0.3(4) . . . . ?
Ni1 N2 C18 C19 -177.7(2) . . . . ?
N2 C18 C19 C20 2.3(4) . . . . ?
C18 C19 C20 C21 -2.9(4) . . . . ?
C18 C19 C20 C23 179.0(3) . . . . ?
C19 C20 C21 C22 1.2(4) . . . . ?
C23 C20 C21 C22 179.1(2) . . . . ?
C18 N2 C22 C21 -2.1(4) . . . . ?
Ni1 N2 C22 C21 175.91(19) . . . . ?
C20 C21 C22 N2 1.4(4) . . . . ?
C21 C20 C23 C24 10.3(5) . . . . ?
C19 C20 C23 C24 -171.8(3) . . . . ?
C20 C23 C24 C28 2.6(5) . . . . ?
C20 C23 C24 C25 179.6(3) . . . . ?
C23 C24 C25 C26 -179.6(3) . . . . ?
C28 C24 C25 C26 -2.2(4) . . . . ?
C24 C25 C26 O4 -2.2(4) . . . . ?
C24 C25 C26 C29 176.5(2) . . . . ?
C27 O4 C26 C25 4.6(3) . . . . ?
C27 O4 C26 C29 -174.2(2) . . . . ?
C26 O4 C27 C28 -2.5(3) . . . . ?
C26 O4 C27 C35 174.9(2) . . . . ?
O4 C27 C28 C24 -2.1(4) . . . . ?
C35 C27 C28 C24 -179.1(2) . . . . ?
C23 C24 C28 C27 -178.7(3) . . . . ?
C25 C24 C28 C27 4.3(3) . . . . ?
C25 C26 C29 C34 176.2(3) . . . . ?
O4 C26 C29 C34 -5.0(3) . . . . ?
C25 C26 C29 C30 -6.6(4) . . . . ?
O4 C26 C29 C30 172.2(2) . . . . ?
C34 C29 C30 C31 -0.8(4) . . . . ?
C26 C29 C30 C31 -178.0(3) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C30 C31 C32 C33 -0.8(5) . . . . ?
C31 C32 C33 C34 0.8(4) . . . . ?
C30 C29 C34 C33 0.7(4) . . . . ?
C26 C29 C34 C33 177.9(2) . . . . ?
C32 C33 C34 C29 -0.7(4) . . . . ?
C28 C27 C35 C36 168.0(3) . . . . ?
O4 C27 C35 C36 -9.3(4) . . . . ?
C28 C27 C35 C40 -11.1(4) . . . . ?
O4 C27 C35 C40 171.6(3) . . . . ?
C40 C35 C36 C37 0.8(4) . . . . ?
C27 C35 C36 C37 -178.3(3) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C36 C37 C38 C39 -0.3(5) . . . . ?
C37 C38 C39 C40 0.2(5) . . . . ?
C38 C39 C40 C35 0.5(5) . . . . ?
C36 C35 C40 C39 -1.0(5) . . . . ?
C27 C35 C40 C39 178.1(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_NN210
_database_code_depnum_ccdc_archive 'CCDC 1901890'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;


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


_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H34 Fe N2 Ni O3'
_chemical_formula_sum            'C43 H34 Fe N2 Ni O3'
_chemical_formula_weight         741.28
_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                   21.8315(7)
_cell_length_b                   5.8706(2)
_cell_length_c                   26.5283(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.9990(10)
_cell_angle_gamma                90
_cell_volume                     3325.69(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    5718
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      26.29
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       stick
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1536
_exptl_special_details           ?

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

_exptl_absorpt_coefficient_mu    1.048
_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  0.851
_exptl_absorpt_correction_T_max  0.959

#------------------------------------------------------------------------------#
#                               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
_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  0.0454
_diffrn_reflns_av_uneti/neti     0.0531
_diffrn_reflns_number            28226
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.964
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             7642
_reflns_number_gt                4962
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            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    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            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)+(0.0439P)²+1.1263P] 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         7642
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.067

#...............................................................................
# .RES SHELXL file: NN210.res
#...............................................................................



# ............... 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 0.33521(2) 0.24766(5) 0.68456(2) 0.02484(10) Uani 1 1 d . . . . .
Fe1 Fe 0.16231(2) 0.23679(6) 0.79775(2) 0.02648(10) Uani 1 1 d . . . . .
O1 O 0.37303(8) 0.2199(3) 0.62978(7) 0.0307(4) Uani 1 1 d . . . . .
O2 O 0.29438(9) 0.2997(3) 0.73664(7) 0.0324(4) Uani 1 1 d . . . . .
O3 O 0.19057(7) 1.5790(3) 0.47155(6) 0.0260(4) Uani 1 1 d . . . . .
N1 N 0.38339(9) -0.0020(3) 0.71484(8) 0.0276(5) Uani 1 1 d . . . . .
N2 N 0.28683(9) 0.4965(3) 0.64934(8) 0.0248(5) Uani 1 1 d . . . . .
C1 C 0.41636(11) 0.0560(4) 0.63700(10) 0.0290(6) Uani 1 1 d . . . . .
C2 C 0.42565(11) -0.0711(4) 0.68317(10) 0.0284(6) Uani 1 1 d . . . . .
C3 C 0.47262(13) -0.2378(5) 0.69147(11) 0.0389(7) Uani 1 1 d . . . . .
H3 H 0.480935 -0.321284 0.722829 0.047 Uiso 1 1 calc R U . . .
C4 C 0.50711(14) -0.2812(5) 0.65397(12) 0.0456(8) Uani 1 1 d . . . . .
H4 H 0.538649 -0.395329 0.659845 0.055 Uiso 1 1 calc R U . . .
C5 C 0.49607(14) -0.1605(5) 0.60824(12) 0.0439(8) Uani 1 1 d . . . . .
H5 H 0.519340 -0.193494 0.582586 0.053 Uiso 1 1 calc R U . . .
C6 C 0.45102(13) 0.0082(5) 0.60004(11) 0.0392(7) Uani 1 1 d . . . . .
H6 H 0.443717 0.092373 0.568773 0.047 Uiso 1 1 calc R U . . .
C7 C 0.37495(12) -0.1056(4) 0.75749(10) 0.0295(6) Uani 1 1 d . . . . .
C8 C 0.40942(13) -0.3198(5) 0.77850(12) 0.0405(7) Uani 1 1 d . . . . .
H8A H 0.406547 -0.432052 0.750767 0.061 Uiso 1 1 calc R U . . .
H8B H 0.390563 -0.382645 0.805946 0.061 Uiso 1 1 calc R U . . .
H8C H 0.453518 -0.283582 0.792419 0.061 Uiso 1 1 calc R U . . .
C9 C 0.33398(11) -0.0196(4) 0.78741(10) 0.0298(6) Uani 1 1 d . . . . .
H9 H 0.331379 -0.102065 0.817705 0.036 Uiso 1 1 calc R U . . .
C10 C 0.29731(11) 0.1724(4) 0.77706(9) 0.0273(6) Uani 1 1 d . . . . .
C11 C 0.25810(12) 0.2546(4) 0.81237(9) 0.0278(6) Uani 1 1 d . . . . .
C12 C 0.23135(12) 0.4776(4) 0.81030(10) 0.0280(6) Uani 1 1 d . . . . .
H12 H 0.236915 0.595596 0.787172 0.034 Uiso 1 1 calc R U . . .
C13 C 0.19524(12) 0.4920(5) 0.84858(10) 0.0311(6) Uani 1 1 d . . . . .
H13 H 0.172303 0.621240 0.855748 0.037 Uiso 1 1 calc R U . . .
C14 C 0.19926(12) 0.2791(4) 0.87448(10) 0.0317(6) Uani 1 1 d . . . . .
H14 H 0.179386 0.241490 0.902014 0.038 Uiso 1 1 calc R U . . .
C15 C 0.23769(12) 0.1334(5) 0.85245(9) 0.0301(6) Uani 1 1 d . . . . .
H15 H 0.248204 -0.019322 0.862538 0.036 Uiso 1 1 calc R U . . .
C16 C 0.10482(13) 0.3129(5) 0.72899(10) 0.0383(7) Uani 1 1 d . . . . .
H16 H 0.107954 0.443657 0.708590 0.046 Uiso 1 1 calc R U . . .
C17 C 0.06943(13) 0.2948(5) 0.76774(11) 0.0412(7) Uani 1 1 d . . . . .
H17 H 0.044292 0.411646 0.777743 0.049 Uiso 1 1 calc R U . . .
C18 C 0.07771(13) 0.0736(5) 0.78911(11) 0.0407(7) Uani 1 1 d . . . . .
H18 H 0.059583 0.016391 0.816165 0.049 Uiso 1 1 calc R U . . .
C19 C 0.11775(13) -0.0472(5) 0.76306(11) 0.0399(7) Uani 1 1 d . . . . .
H19 H 0.130927 -0.200717 0.769271 0.048 Uiso 1 1 calc R U . . .
C20 C 0.13483(13) 0.1007(5) 0.72604(10) 0.0369(7) Uani 1 1 d . . . . .
H20 H 0.161674 0.063959 0.703257 0.044 Uiso 1 1 calc R U . . .
C21 C 0.22681(12) 0.5317(4) 0.65341(10) 0.0310(6) Uani 1 1 d . . . . .
H21 H 0.209242 0.435941 0.675571 0.037 Uiso 1 1 calc R U . . .
C22 C 0.19031(12) 0.7008(4) 0.62667(10) 0.0295(6) Uani 1 1 d . . . . .
H22 H 0.148106 0.715774 0.630262 0.035 Uiso 1 1 calc R U . . .
C23 C 0.21352(11) 0.8514(4) 0.59432(9) 0.0238(5) Uani 1 1 d . . . . .
C24 C 0.27635(11) 0.8155(4) 0.59163(9) 0.0242(6) Uani 1 1 d . . . . .
H24 H 0.295717 0.913606 0.571111 0.029 Uiso 1 1 calc R U . . .
C25 C 0.31037(11) 0.6390(4) 0.61848(9) 0.0251(6) Uani 1 1 d . . . . .
H25 H 0.352397 0.617341 0.614964 0.030 Uiso 1 1 calc R U . . .
C26 C 0.17101(11) 1.0179(4) 0.56561(9) 0.0269(6) Uani 1 1 d . . . . .
H26 H 0.128455 0.996539 0.567637 0.032 Uiso 1 1 calc R U . . .
C27 C 0.18087(11) 1.1997(4) 0.53619(9) 0.0248(6) Uani 1 1 d . . . . .
C28 C 0.12718(12) 1.3293(4) 0.50862(9) 0.0271(6) Uani 1 1 d . . . . .
H28 H 0.086452 1.284992 0.512197 0.033 Uiso 1 1 calc R U . . .
C29 C 0.13278(11) 1.5072(4) 0.47862(9) 0.0248(6) Uani 1 1 d . . . . .
C32 C 0.24334(11) 1.4640(4) 0.49679(9) 0.0234(5) Uani 1 1 d . . . . .
C33 C 0.23966(11) 1.2869(4) 0.52817(9) 0.0247(6) Uani 1 1 d . . . . .
H33 H 0.277308 1.216806 0.545707 0.030 Uiso 1 1 calc R U . . .
C34 C 0.08218(11) 1.6438(4) 0.44744(9) 0.0268(6) Uani 1 1 d . . . . .
C35 C 0.02071(12) 1.5639(5) 0.43443(10) 0.0334(6) Uani 1 1 d . . . . .
H35 H 0.010385 1.420245 0.446913 0.040 Uiso 1 1 calc R U . . .
C36 C -0.02517(13) 1.6928(5) 0.40350(11) 0.0379(7) Uani 1 1 d . . . . .
H36 H -0.066894 1.636995 0.394959 0.046 Uiso 1 1 calc R U . . .
C37 C -0.01115(13) 1.9013(5) 0.38485(10) 0.0371(7) Uani 1 1 d . . . . .
H37 H -0.042777 1.987129 0.362901 0.044 Uiso 1 1 calc R U . . .
C38 C 0.04843(13) 1.9835(5) 0.39813(10) 0.0357(7) Uani 1 1 d . . . . .
H38 H 0.058031 2.128836 0.386027 0.043 Uiso 1 1 calc R U . . .
C39 C 0.09527(12) 1.8563(5) 0.42927(10) 0.0302(6) Uani 1 1 d . . . . .
H39 H 0.136619 1.915386 0.438191 0.036 Uiso 1 1 calc R U . . .
C40 C 0.30030(11) 1.5598(4) 0.48384(9) 0.0262(6) Uani 1 1 d . . . . .
C41 C 0.35658(13) 1.4426(5) 0.49615(13) 0.0479(8) Uani 1 1 d . . . . .
H41 H 0.358670 1.303714 0.514802 0.057 Uiso 1 1 calc R U . . .
C42 C 0.40908(14) 1.5240(6) 0.48184(15) 0.0634(11) Uani 1 1 d . . . . .
H42 H 0.447296 1.442020 0.490979 0.076 Uiso 1 1 calc R U . . .
C43 C 0.40713(15) 1.7252(6) 0.45407(14) 0.0553(9) Uani 1 1 d . . . . .
H43 H 0.443642 1.779911 0.443807 0.066 Uiso 1 1 calc R U . . .
C44 C 0.35179(14) 1.8449(6) 0.44153(11) 0.0443(8) Uani 1 1 d . . . . .
H44 H 0.349884 1.982885 0.422548 0.053 Uiso 1 1 calc R U . . .
C45 C 0.29901(13) 1.7633(5) 0.45669(10) 0.0334(6) Uani 1 1 d . . . . .
H45 H 0.261118 1.847704 0.448421 0.040 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 O2 1.8191(18) . ?
Ni1 O1 1.8218(18) . ?
Ni1 N1 1.884(2) . ?
Ni1 N2 1.927(2) . ?
Fe1 C20 2.035(3) . ?
Fe1 C16 2.037(3) . ?
Fe1 C12 2.043(3) . ?
Fe1 C14 2.043(2) . ?
Fe1 C13 2.044(3) . ?
Fe1 C17 2.047(3) . ?
Fe1 C15 2.047(2) . ?
Fe1 C19 2.050(3) . ?
Fe1 C11 2.049(2) . ?
Fe1 C18 2.051(3) . ?
O1 C1 1.335(3) . ?
O2 C10 1.298(3) . ?
O3 C29 1.380(3) . ?
O3 C32 1.382(3) . ?
N1 C7 1.331(3) . ?
N1 C2 1.430(3) . ?
N2 C25 1.345(3) . ?
N2 C21 1.353(3) . ?
C1 C6 1.386(4) . ?
C1 C2 1.412(4) . ?
C2 C3 1.401(3) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.407(4) . ?
C7 C8 1.511(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.377(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.475(4) . ?
C11 C15 1.426(3) . ?
C11 C12 1.429(3) . ?
C12 C13 1.412(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.420(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.413(4) . ?
C16 C20 1.417(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.414(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.413(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.417(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.374(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.404(3) . ?
C23 C26 1.450(3) . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.365(3) . ?
C26 H26 0.9500 . ?
C27 C33 1.438(3) . ?
C27 C28 1.460(3) . ?
C28 C29 1.334(3) . ?
C28 H28 0.9500 . ?
C29 C34 1.472(3) . ?
C32 C33 1.344(3) . ?
C32 C40 1.469(3) . ?
C33 H33 0.9500 . ?
C34 C39 1.388(4) . ?
C34 C35 1.396(3) . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.363(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.387(4) . ?
C40 C45 1.392(3) . ?
C41 C42 1.366(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(4) . ?
C44 H44 0.9500 . ?
C45 H45 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 Ni1 O1 174.74(8) . . ?
O2 Ni1 N1 97.19(9) . . ?
O1 Ni1 N1 88.01(8) . . ?
O2 Ni1 N2 86.28(8) . . ?
O1 Ni1 N2 88.54(8) . . ?
N1 Ni1 N2 176.30(9) . . ?
C20 Fe1 C16 40.73(11) . . ?
C20 Fe1 C12 119.22(11) . . ?
C16 Fe1 C12 106.90(11) . . ?
C20 Fe1 C14 163.27(11) . . ?
C16 Fe1 C14 155.19(11) . . ?
C12 Fe1 C14 68.17(10) . . ?
C20 Fe1 C13 154.08(11) . . ?
C16 Fe1 C13 119.79(11) . . ?
C12 Fe1 C13 40.42(10) . . ?
C14 Fe1 C13 40.66(10) . . ?
C20 Fe1 C17 68.05(11) . . ?
C16 Fe1 C17 40.47(11) . . ?
C12 Fe1 C17 125.88(11) . . ?
C14 Fe1 C17 121.43(12) . . ?
C13 Fe1 C17 108.60(11) . . ?
C20 Fe1 C15 125.69(11) . . ?
C16 Fe1 C15 162.68(12) . . ?
C12 Fe1 C15 68.43(10) . . ?
C14 Fe1 C15 40.27(10) . . ?
C13 Fe1 C15 68.22(11) . . ?
C17 Fe1 C15 155.58(12) . . ?
C20 Fe1 C19 40.61(11) . . ?
C16 Fe1 C19 68.27(12) . . ?
C12 Fe1 C19 154.34(12) . . ?
C14 Fe1 C19 126.78(11) . . ?
C13 Fe1 C19 164.08(12) . . ?
C17 Fe1 C19 67.75(12) . . ?
C15 Fe1 C19 108.28(11) . . ?
C20 Fe1 C11 106.73(11) . . ?
C16 Fe1 C11 124.94(11) . . ?
C12 Fe1 C11 40.90(10) . . ?
C14 Fe1 C11 68.23(10) . . ?
C13 Fe1 C11 68.43(11) . . ?
C17 Fe1 C11 162.68(12) . . ?
C15 Fe1 C11 40.74(10) . . ?
C19 Fe1 C11 119.81(11) . . ?
C20 Fe1 C18 68.19(12) . . ?
C16 Fe1 C18 68.25(12) . . ?
C12 Fe1 C18 163.43(11) . . ?
C14 Fe1 C18 109.16(11) . . ?
C13 Fe1 C18 126.97(12) . . ?
C17 Fe1 C18 40.36(12) . . ?
C15 Fe1 C18 120.89(12) . . ?
C19 Fe1 C18 40.31(11) . . ?
C11 Fe1 C18 154.85(11) . . ?
C1 O1 Ni1 112.03(16) . . ?
C10 O2 Ni1 125.67(17) . . ?
C29 O3 C32 118.59(19) . . ?
C7 N1 C2 126.2(2) . . ?
C7 N1 Ni1 123.68(18) . . ?
C2 N1 Ni1 109.97(16) . . ?
C25 N2 C21 116.9(2) . . ?
C25 N2 Ni1 121.77(17) . . ?
C21 N2 Ni1 121.31(17) . . ?
O1 C1 C6 121.3(2) . . ?
O1 C1 C2 118.4(2) . . ?
C6 C1 C2 120.4(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 N1 130.3(2) . . ?
C1 C2 N1 111.5(2) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
N1 C7 C9 122.2(2) . . ?
N1 C7 C8 123.2(2) . . ?
C9 C7 C8 114.6(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 . . ?
C10 C9 C7 126.4(2) . . ?
C10 C9 H9 116.8 . . ?
C7 C9 H9 116.8 . . ?
O2 C10 C9 124.3(2) . . ?
O2 C10 C11 113.6(2) . . ?
C9 C10 C11 122.1(2) . . ?
C15 C11 C12 107.3(2) . . ?
C15 C11 C10 128.5(2) . . ?
C12 C11 C10 124.2(2) . . ?
C15 C11 Fe1 69.55(14) . . ?
C12 C11 Fe1 69.32(14) . . ?
C10 C11 Fe1 124.56(17) . . ?
C13 C12 C11 108.2(2) . . ?
C13 C12 Fe1 69.83(15) . . ?
C11 C12 Fe1 69.79(14) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
Fe1 C12 H12 126.1 . . ?
C12 C13 C14 107.9(2) . . ?
C12 C13 Fe1 69.75(14) . . ?
C14 C13 Fe1 69.64(14) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Fe1 C13 H13 126.1 . . ?
C15 C14 C13 108.4(2) . . ?
C15 C14 Fe1 70.02(14) . . ?
C13 C14 Fe1 69.70(14) . . ?
C15 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?
Fe1 C14 H14 126.1 . . ?
C14 C15 C11 108.2(2) . . ?
C14 C15 Fe1 69.71(14) . . ?
C11 C15 Fe1 69.71(14) . . ?
C14 C15 H15 125.9 . . ?
C11 C15 H15 125.9 . . ?
Fe1 C15 H15 126.2 . . ?
C17 C16 C20 107.7(3) . . ?
C17 C16 Fe1 70.14(16) . . ?
C20 C16 Fe1 69.57(15) . . ?
C17 C16 H16 126.2 . . ?
C20 C16 H16 126.2 . . ?
Fe1 C16 H16 125.7 . . ?
C16 C17 C18 108.5(3) . . ?
C16 C17 Fe1 69.39(15) . . ?
C18 C17 Fe1 69.96(16) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
Fe1 C17 H17 126.5 . . ?
C17 C18 C19 107.8(3) . . ?
C17 C18 Fe1 69.68(16) . . ?
C19 C18 Fe1 69.80(16) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
Fe1 C18 H18 126.0 . . ?
C18 C19 C20 108.1(3) . . ?
C18 C19 Fe1 69.89(16) . . ?
C20 C19 Fe1 69.16(15) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Fe1 C19 H19 126.5 . . ?
C16 C20 C19 108.0(3) . . ?
C16 C20 Fe1 69.70(15) . . ?
C19 C20 Fe1 70.23(16) . . ?
C16 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
Fe1 C20 H20 125.6 . . ?
N2 C21 C22 122.4(2) . . ?
N2 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 121.9(2) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 114.7(2) . . ?
C22 C23 C26 118.3(2) . . ?
C24 C23 C26 126.8(2) . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
N2 C25 C24 123.2(2) . . ?
N2 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C27 C26 C23 131.9(2) . . ?
C27 C26 H26 114.1 . . ?
C23 C26 H26 114.1 . . ?
C26 C27 C33 127.9(2) . . ?
C26 C27 C28 119.2(2) . . ?
C33 C27 C28 112.9(2) . . ?
C29 C28 C27 122.9(2) . . ?
C29 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C28 C29 O3 121.3(2) . . ?
C28 C29 C34 127.6(2) . . ?
O3 C29 C34 111.0(2) . . ?
C33 C32 O3 121.8(2) . . ?
C33 C32 C40 127.1(2) . . ?
O3 C32 C40 111.1(2) . . ?
C32 C33 C27 122.5(2) . . ?
C32 C33 H33 118.8 . . ?
C27 C33 H33 118.8 . . ?
C39 C34 C35 118.2(2) . . ?
C39 C34 C29 120.0(2) . . ?
C35 C34 C29 121.8(2) . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 119.5(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.5(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 120.7(2) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C45 118.0(3) . . ?
C41 C40 C32 120.4(2) . . ?
C45 C40 C32 121.5(2) . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C40 121.3(3) . . ?
C44 C45 H45 119.4 . . ?
C40 C45 H45 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni1 O1 C1 -3.01(17) . . . . ?
N2 Ni1 O1 C1 178.32(17) . . . . ?
N1 Ni1 O2 C10 -6.6(2) . . . . ?
N2 Ni1 O2 C10 172.1(2) . . . . ?
O2 Ni1 N1 C7 9.3(2) . . . . ?
O1 Ni1 N1 C7 -171.5(2) . . . . ?
O2 Ni1 N1 C2 -175.25(16) . . . . ?
O1 Ni1 N1 C2 3.93(16) . . . . ?
Ni1 O1 C1 C6 -179.5(2) . . . . ?
Ni1 O1 C1 C2 1.4(3) . . . . ?
O1 C1 C2 C3 -177.8(2) . . . . ?
C6 C1 C2 C3 3.0(4) . . . . ?
O1 C1 C2 N1 1.8(3) . . . . ?
C6 C1 C2 N1 -177.3(2) . . . . ?
C7 N1 C2 C3 -9.1(4) . . . . ?
Ni1 N1 C2 C3 175.6(2) . . . . ?
C7 N1 C2 C1 171.3(2) . . . . ?
Ni1 N1 C2 C1 -4.0(3) . . . . ?
C1 C2 C3 C4 -2.5(4) . . . . ?
N1 C2 C3 C4 177.9(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
O1 C1 C6 C5 179.4(3) . . . . ?
C2 C1 C6 C5 -1.5(4) . . . . ?
C2 N1 C7 C9 177.4(2) . . . . ?
Ni1 N1 C7 C9 -8.0(3) . . . . ?
C2 N1 C7 C8 -1.0(4) . . . . ?
Ni1 N1 C7 C8 173.71(19) . . . . ?
N1 C7 C9 C10 1.4(4) . . . . ?
C8 C7 C9 C10 179.8(2) . . . . ?
Ni1 O2 C10 C9 2.3(4) . . . . ?
Ni1 O2 C10 C11 -178.81(16) . . . . ?
C7 C9 C10 O2 1.8(4) . . . . ?
C7 C9 C10 C11 -176.9(2) . . . . ?
O2 C10 C11 C15 162.8(2) . . . . ?
C9 C10 C11 C15 -18.3(4) . . . . ?
O2 C10 C11 C12 -14.6(3) . . . . ?
C9 C10 C11 C12 164.3(2) . . . . ?
O2 C10 C11 Fe1 72.5(3) . . . . ?
C9 C10 C11 Fe1 -108.6(2) . . . . ?
C15 C11 C12 C13 0.1(3) . . . . ?
C10 C11 C12 C13 177.9(2) . . . . ?
Fe1 C11 C12 C13 59.49(17) . . . . ?
C15 C11 C12 Fe1 -59.43(17) . . . . ?
C10 C11 C12 Fe1 118.5(2) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
Fe1 C12 C13 C14 59.40(18) . . . . ?
C11 C12 C13 Fe1 -59.46(17) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
Fe1 C13 C14 C15 59.51(18) . . . . ?
C12 C13 C14 Fe1 -59.47(17) . . . . ?
C13 C14 C15 C11 0.0(3) . . . . ?
Fe1 C14 C15 C11 59.30(17) . . . . ?
C13 C14 C15 Fe1 -59.31(18) . . . . ?
C12 C11 C15 C14 0.0(3) . . . . ?
C10 C11 C15 C14 -177.8(2) . . . . ?
Fe1 C11 C15 C14 -59.31(17) . . . . ?
C12 C11 C15 Fe1 59.28(17) . . . . ?
C10 C11 C15 Fe1 -118.5(3) . . . . ?
C20 C16 C17 C18 0.5(3) . . . . ?
Fe1 C16 C17 C18 -59.22(19) . . . . ?
C20 C16 C17 Fe1 59.71(18) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
Fe1 C17 C18 C19 -59.63(19) . . . . ?
C16 C17 C18 Fe1 58.86(19) . . . . ?
C17 C18 C19 C20 0.8(3) . . . . ?
Fe1 C18 C19 C20 -58.81(19) . . . . ?
C17 C18 C19 Fe1 59.56(19) . . . . ?
C17 C16 C20 C19 0.0(3) . . . . ?
Fe1 C16 C20 C19 60.05(18) . . . . ?
C17 C16 C20 Fe1 -60.07(18) . . . . ?
C18 C19 C20 C16 -0.5(3) . . . . ?
Fe1 C19 C20 C16 -59.71(18) . . . . ?
C18 C19 C20 Fe1 59.26(19) . . . . ?
C25 N2 C21 C22 1.5(4) . . . . ?
Ni1 N2 C21 C22 -176.7(2) . . . . ?
N2 C21 C22 C23 -1.5(4) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C21 C22 C23 C26 177.1(2) . . . . ?
C22 C23 C24 C25 1.6(3) . . . . ?
C26 C23 C24 C25 -175.2(2) . . . . ?
C21 N2 C25 C24 0.1(4) . . . . ?
Ni1 N2 C25 C24 178.28(18) . . . . ?
C23 C24 C25 N2 -1.7(4) . . . . ?
C22 C23 C26 C27 171.6(3) . . . . ?
C24 C23 C26 C27 -11.6(4) . . . . ?
C23 C26 C27 C33 -4.5(5) . . . . ?
C23 C26 C27 C28 175.7(2) . . . . ?
C26 C27 C28 C29 -179.2(2) . . . . ?
C33 C27 C28 C29 1.0(4) . . . . ?
C27 C28 C29 O3 0.5(4) . . . . ?
C27 C28 C29 C34 177.2(2) . . . . ?
C32 O3 C29 C28 -0.7(3) . . . . ?
C32 O3 C29 C34 -177.95(19) . . . . ?
C29 O3 C32 C33 -0.7(3) . . . . ?
C29 O3 C32 C40 178.6(2) . . . . ?
O3 C32 C33 C27 2.4(4) . . . . ?
C40 C32 C33 C27 -176.8(2) . . . . ?
C26 C27 C33 C32 177.8(2) . . . . ?
C28 C27 C33 C32 -2.4(3) . . . . ?
C28 C29 C34 C39 163.1(3) . . . . ?
O3 C29 C34 C39 -19.8(3) . . . . ?
C28 C29 C34 C35 -18.2(4) . . . . ?
O3 C29 C34 C35 158.8(2) . . . . ?
C39 C34 C35 C36 1.2(4) . . . . ?
C29 C34 C35 C36 -177.5(2) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C35 C36 C37 C38 -1.6(4) . . . . ?
C36 C37 C38 C39 1.5(4) . . . . ?
C35 C34 C39 C38 -1.2(4) . . . . ?
C29 C34 C39 C38 177.5(2) . . . . ?
C37 C38 C39 C34 -0.1(4) . . . . ?
C33 C32 C40 C41 12.7(4) . . . . ?
O3 C32 C40 C41 -166.6(2) . . . . ?
C33 C32 C40 C45 -170.7(2) . . . . ?
O3 C32 C40 C45 10.0(3) . . . . ?
C45 C40 C41 C42 -0.3(5) . . . . ?
C32 C40 C41 C42 176.4(3) . . . . ?
C40 C41 C42 C43 -0.7(6) . . . . ?
C41 C42 C43 C44 0.9(6) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C43 C44 C45 C40 -1.0(5) . . . . ?
C41 C40 C45 C44 1.1(4) . . . . ?
C32 C40 C45 C44 -175.5(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_NN217
_database_code_depnum_ccdc_archive 'CCDC 1901889'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;


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


_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Cu N2 O4'
_chemical_formula_sum            'C40 H32 Cu N2 O4'
_chemical_formula_weight         668.21
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

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


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

_cell_length_a                   6.3210(3)
_cell_length_b                   17.7556(9)
_cell_length_c                   28.2853(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3174.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1933
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      22.53
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       stick
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1388
_exptl_special_details           ?

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

_exptl_absorpt_coefficient_mu    0.734
_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  0.761
_exptl_absorpt_correction_T_max  0.971

#----------------------------------------------------------------------------#
#                                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  0.0856
_diffrn_reflns_av_uneti/neti     0.1152
_diffrn_reflns_number            15906
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.101
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             5792
_reflns_number_gt                4173
_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    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             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)+(0.0280P)²+0.7539P] 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         5792
_refine_ls_number_parameters     426
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
Flack x determined using 866 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(16)



# ............... End of .RES file .............................................

#
# .HKL SHELXL file: NN217.hkl
#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                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'
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
C1 C 0.8068(15) -0.1731(3) 0.1634(2) 0.0188(14) Uani 1 1 d . . . . .
C6 C 0.7576(11) -0.2375(3) 0.1897(2) 0.0212(18) Uani 1 1 d . . . . .
H2 H 0.6181 -0.2447 0.2013 0.025 Uiso 1 1 calc R U . . .
C5 C 0.9119(12) -0.2909(4) 0.1987(3) 0.0271(19) Uani 1 1 d . . . . .
H3 H 0.8760 -0.3352 0.2157 0.032 Uiso 1 1 calc R U . . .
C4 C 1.1166(13) -0.2807(4) 0.1833(3) 0.031(2) Uani 1 1 d . . . . .
H4 H 1.2217 -0.3169 0.1910 0.037 Uiso 1 1 calc R U . . .
C3 C 1.1703(13) -0.2177(4) 0.1567(3) 0.0275(19) Uani 1 1 d . . . . .
H5 H 1.3122 -0.2104 0.1467 0.033 Uiso 1 1 calc R U . . .
C2 C 1.0143(12) -0.1651(4) 0.1449(2) 0.0198(17) Uani 1 1 d . . . . .
C7 C 1.1830(12) -0.0861(4) 0.0855(3) 0.0217(17) Uani 1 1 d . . . . .
C8 C 1.3346(14) -0.1462(3) 0.0687(3) 0.031(2) Uani 1 1 d . . . . .
H8A H 1.4616 -0.1457 0.0885 0.046 Uiso 1 1 calc R U . . .
H8B H 1.3743 -0.1362 0.0358 0.046 Uiso 1 1 calc R U . . .
H8C H 1.2662 -0.1956 0.0708 0.046 Uiso 1 1 calc R U . . .
C9 C 1.2055(12) -0.0153(3) 0.0623(3) 0.0236(18) Uani 1 1 d . . . . .
H9 H 1.3169 -0.0108 0.0399 0.028 Uiso 1 1 calc R U . . .
C10 C 1.0791(12) 0.0478(4) 0.0694(3) 0.0226(17) Uani 1 1 d . . . . .
C11 C 1.1265(12) 0.1204(4) 0.0443(3) 0.0217(17) Uani 1 1 d . . . . .
C12 C 1.2862(17) 0.1296(4) 0.0127(3) 0.043(2) Uani 1 1 d . . . . .
H12 H 1.3801 0.0887 0.0075 0.051 Uiso 1 1 calc R U . . .
C13 C 1.3187(17) 0.1961(4) -0.0123(3) 0.044(2) Uani 1 1 d . . . . .
H13 H 1.4305 0.2000 -0.0346 0.052 Uiso 1 1 calc R U . . .
C14 C 1.1877(14) 0.2554(4) -0.0042(3) 0.033(2) Uani 1 1 d . . . . .
C15 C 1.0293(16) 0.2486(4) 0.0284(3) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.9399 0.2904 0.0347 0.049 Uiso 1 1 calc R U . . .
C16 C 0.9972(14) 0.1815(4) 0.0526(3) 0.031(2) Uani 1 1 d . . . . .
H16 H 0.8856 0.1777 0.0749 0.037 Uiso 1 1 calc R U . . .
C17 C 1.3544(16) 0.3308(4) -0.0638(3) 0.052(3) Uani 1 1 d . . . . .
H17A H 1.4945 0.3225 -0.0499 0.078 Uiso 1 1 calc R U . . .
H17B H 1.3476 0.3816 -0.0773 0.078 Uiso 1 1 calc R U . . .
H17C H 1.3294 0.2936 -0.0888 0.078 Uiso 1 1 calc R U . . .
C18 C 0.3984(11) 0.0140(4) 0.1756(3) 0.0200(17) Uani 1 1 d . . . . .
H18 H 0.3777 -0.0387 0.1788 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2356(11) 0.0609(3) 0.1893(2) 0.0167(17) Uani 1 1 d . . . . .
H19 H 0.1068 0.0404 0.2009 0.020 Uiso 1 1 calc R U . . .
C20 C 0.2623(11) 0.1395(3) 0.1860(2) 0.0169(17) Uani 1 1 d . . . . .
C21 C 0.4638(12) 0.1636(4) 0.1717(2) 0.0197(17) Uani 1 1 d . . . . .
H21 H 0.4956 0.2159 0.1720 0.024 Uiso 1 1 calc R U . . .
C22 C 0.6163(11) 0.1134(4) 0.1573(3) 0.0199(17) Uani 1 1 d . . . . .
H22 H 0.7484 0.1322 0.1465 0.024 Uiso 1 1 calc R U . . .
C23 C 0.0906(11) 0.1894(4) 0.1984(2) 0.0182(16) Uani 1 1 d . . . . .
H23 H -0.0096 0.1700 0.2203 0.022 Uiso 1 1 calc R U . . .
C24 C 0.0536(12) 0.2615(4) 0.1825(2) 0.0215(17) Uani 1 1 d . . . . .
C25 C 0.1762(12) 0.2991(3) 0.1459(2) 0.0205(17) Uani 1 1 d . . . . .
H25 H 0.2833 0.2718 0.1298 0.025 Uiso 1 1 calc R U . . .
C26 C 0.1421(11) 0.3714(4) 0.1344(3) 0.0203(16) Uani 1 1 d . . . . .
C29 C 0.2693(13) 0.4163(3) 0.1013(2) 0.0194(17) Uani 1 1 d . . . . .
C30 C 0.4444(15) 0.3862(4) 0.0787(3) 0.040(2) Uani 1 1 d . . . . .
H28 H 0.4789 0.3347 0.0839 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5702(15) 0.4284(4) 0.0490(3) 0.045(3) Uani 1 1 d . . . . .
H29 H 0.6885 0.4059 0.0338 0.054 Uiso 1 1 calc R U . . .
C32 C 0.5236(14) 0.5035(4) 0.0415(3) 0.036(2) Uani 1 1 d . . . . .
H30 H 0.6093 0.5332 0.0212 0.043 Uiso 1 1 calc R U . . .
C33 C 0.3509(13) 0.5345(4) 0.0638(3) 0.038(2) Uani 1 1 d . . . . .
H31 H 0.3187 0.5862 0.0590 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2244(13) 0.4921(4) 0.0930(3) 0.034(2) Uani 1 1 d . . . . .
H32 H 0.1049 0.5147 0.1076 0.041 Uiso 1 1 calc R U . . .
C28 C -0.1196(11) 0.3061(3) 0.2002(2) 0.0190(17) Uani 1 1 d . . . . .
H33 H -0.2125 0.2843 0.2228 0.023 Uiso 1 1 calc R U . . .
C27 C -0.1549(12) 0.3776(3) 0.1859(2) 0.0203(18) Uani 1 1 d . . . . .
C35 C -0.3285(11) 0.4278(3) 0.2002(2) 0.0169(16) Uani 1 1 d . . . . .
C36 C -0.4934(12) 0.4014(4) 0.2284(3) 0.0237(18) Uani 1 1 d . . . . .
H36 H -0.4894 0.3516 0.2406 0.028 Uiso 1 1 calc R U . . .
C37 C -0.6632(12) 0.4481(3) 0.2386(2) 0.0226(19) Uani 1 1 d . . . . .
H37 H -0.7758 0.4298 0.2577 0.027 Uiso 1 1 calc R U . . .
C38 C -0.6706(15) 0.5207(4) 0.2214(2) 0.0281(19) Uani 1 1 d . . . . .
H38 H -0.7886 0.5520 0.2282 0.034 Uiso 1 1 calc R U . . .
C39 C -0.5057(13) 0.5477(4) 0.1942(3) 0.0278(19) Uani 1 1 d . . . . .
H39 H -0.5096 0.5980 0.1829 0.033 Uiso 1 1 calc R U . . .
C40 C -0.3351(13) 0.5021(4) 0.1834(3) 0.0252(18) Uani 1 1 d . . . . .
H40 H -0.2225 0.5211 0.1646 0.030 Uiso 1 1 calc R U . . .
N1 N 1.0423(9) -0.0976(3) 0.1188(2) 0.0174(13) Uani 1 1 d . . . . .
N2 N 0.5838(9) 0.0377(3) 0.1580(2) 0.0196(13) Uani 1 1 d . . . . .
O1 O 0.6694(7) -0.1184(2) 0.15731(18) 0.0225(12) Uani 1 1 d . . . . .
O2 O 0.9162(8) 0.0503(2) 0.09661(18) 0.0260(13) Uani 1 1 d . . . . .
O3 O 1.1965(11) 0.3230(3) -0.0280(2) 0.0471(19) Uani 1 1 d . . . . .
O4 O -0.0200(8) 0.4120(2) 0.15425(18) 0.0239(12) Uani 1 1 d . . . . .
Cu1 Cu 0.80428(16) -0.03130(4) 0.13168(3) 0.0205(2) 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
C1 O1 1.314(8) . ?
C1 C6 1.399(8) . ?
C1 C2 1.420(11) . ?
C6 C5 1.383(9) . ?
C6 H2 0.9500 . ?
C5 C4 1.377(10) . ?
C5 H3 0.9500 . ?
C4 C3 1.390(9) . ?
C4 H4 0.9500 . ?
C3 C2 1.399(9) . ?
C3 H5 0.9500 . ?
C2 N1 1.419(8) . ?
C7 N1 1.312(8) . ?
C7 C9 1.424(9) . ?
C7 C8 1.511(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.392(9) . ?
C9 H9 0.9500 . ?
C10 O2 1.286(8) . ?
C10 C11 1.502(9) . ?
C11 C12 1.357(11) . ?
C11 C16 1.379(10) . ?
C12 C13 1.393(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.359(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(11) . ?
C14 O3 1.378(8) . ?
C15 C16 1.387(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O3 1.428(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N2 1.341(9) . ?
C18 C19 1.380(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(10) . ?
C20 C23 1.445(9) . ?
C21 C22 1.375(9) . ?
C21 H21 0.9500 . ?
C22 N2 1.360(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(8) . ?
C23 H23 0.9500 . ?
C24 C28 1.440(10) . ?
C24 C25 1.454(9) . ?
C25 C26 1.342(8) . ?
C25 H25 0.9500 . ?
C26 O4 1.373(8) . ?
C26 C29 1.467(9) . ?
C29 C30 1.386(11) . ?
C29 C34 1.396(9) . ?
C30 C31 1.379(11) . ?
C30 H28 0.9500 . ?
C31 C32 1.383(10) . ?
C31 H29 0.9500 . ?
C32 C33 1.376(11) . ?
C32 H30 0.9500 . ?
C33 C34 1.373(10) . ?
C33 H31 0.9500 . ?
C34 H32 0.9500 . ?
C28 C27 1.353(8) . ?
C28 H33 0.9500 . ?
C27 O4 1.379(8) . ?
C27 C35 1.470(9) . ?
C35 C36 1.394(9) . ?
C35 C40 1.402(8) . ?
C36 C37 1.387(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(10) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
N1 Cu1 1.945(5) . ?
N2 Cu1 1.999(6) . ?
O1 Cu1 1.909(4) . ?
O2 Cu1 1.893(5) . ?

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 C1 C6 121.9(8) . . ?
O1 C1 C2 119.2(6) . . ?
C6 C1 C2 118.9(7) . . ?
C5 C6 C1 120.1(7) . . ?
C5 C6 H2 120.0 . . ?
C1 C6 H2 120.0 . . ?
C4 C5 C6 121.0(7) . . ?
C4 C5 H3 119.5 . . ?
C6 C5 H3 119.5 . . ?
C5 C4 C3 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H5 120.2 . . ?
C2 C3 H5 120.2 . . ?
C3 C2 N1 126.9(7) . . ?
C3 C2 C1 119.7(6) . . ?
N1 C2 C1 113.1(6) . . ?
N1 C7 C9 122.4(7) . . ?
N1 C7 C8 123.1(6) . . ?
C9 C7 C8 114.5(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 125.9(7) . . ?
C10 C9 H9 117.1 . . ?
C7 C9 H9 117.1 . . ?
O2 C10 C9 125.1(6) . . ?
O2 C10 C11 114.4(6) . . ?
C9 C10 C11 120.5(7) . . ?
C12 C11 C16 117.3(7) . . ?
C12 C11 C10 124.2(7) . . ?
C16 C11 C10 118.5(7) . . ?
C11 C12 C13 123.1(8) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C14 C13 C12 118.8(9) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.4(7) . . ?
C13 C14 O3 124.6(8) . . ?
C15 C14 O3 115.9(7) . . ?
C14 C15 C16 121.1(8) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 120.3(8) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 124.6(6) . . ?
N2 C18 H18 117.7 . . ?
C19 C18 H18 117.7 . . ?
C18 C19 C20 119.3(6) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 115.5(6) . . ?
C21 C20 C23 124.4(6) . . ?
C19 C20 C23 120.1(6) . . ?
C22 C21 C20 121.6(6) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
N2 C22 C21 122.1(7) . . ?
N2 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C20 128.2(7) . . ?
C24 C23 H23 115.9 . . ?
C20 C23 H23 115.9 . . ?
C23 C24 C28 121.7(7) . . ?
C23 C24 C25 124.6(7) . . ?
C28 C24 C25 113.6(6) . . ?
C26 C25 C24 121.8(7) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 O4 121.5(6) . . ?
C25 C26 C29 125.9(7) . . ?
O4 C26 C29 112.6(5) . . ?
C30 C29 C34 117.1(7) . . ?
C30 C29 C26 121.5(6) . . ?
C34 C29 C26 121.3(7) . . ?
C31 C30 C29 122.2(7) . . ?
C31 C30 H28 118.9 . . ?
C29 C30 H28 118.9 . . ?
C30 C31 C32 119.7(8) . . ?
C30 C31 H29 120.1 . . ?
C32 C31 H29 120.1 . . ?
C33 C32 C31 119.0(8) . . ?
C33 C32 H30 120.5 . . ?
C31 C32 H30 120.5 . . ?
C34 C33 C32 121.2(7) . . ?
C34 C33 H31 119.4 . . ?
C32 C33 H31 119.4 . . ?
C33 C34 C29 120.8(8) . . ?
C33 C34 H32 119.6 . . ?
C29 C34 H32 119.6 . . ?
C27 C28 C24 122.5(7) . . ?
C27 C28 H33 118.8 . . ?
C24 C28 H33 118.8 . . ?
C28 C27 O4 120.5(6) . . ?
C28 C27 C35 127.6(7) . . ?
O4 C27 C35 111.8(5) . . ?
C36 C35 C40 119.2(7) . . ?
C36 C35 C27 120.7(6) . . ?
C40 C35 C27 120.0(7) . . ?
C37 C36 C35 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.8(7) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 119.7(8) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 120.6(6) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 119.9(7) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C7 N1 C2 126.2(6) . . ?
C7 N1 Cu1 124.4(5) . . ?
C2 N1 Cu1 108.5(5) . . ?
C18 N2 C22 116.6(6) . . ?
C18 N2 Cu1 123.7(5) . . ?
C22 N2 Cu1 119.6(5) . . ?
C1 O1 Cu1 110.7(4) . . ?
C10 O2 Cu1 125.9(4) . . ?
C14 O3 C17 117.3(6) . . ?
C26 O4 C27 119.7(5) . . ?
O2 Cu1 O1 170.4(2) . . ?
O2 Cu1 N1 94.3(2) . . ?
O1 Cu1 N1 85.8(2) . . ?
O2 Cu1 N2 89.2(2) . . ?
O1 Cu1 N2 92.5(2) . . ?
N1 Cu1 N2 168.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C6 C5 -174.5(6) . . . . ?
C2 C1 C6 C5 2.4(10) . . . . ?
C1 C6 C5 C4 1.9(11) . . . . ?
C6 C5 C4 C3 -2.6(12) . . . . ?
C5 C4 C3 C2 -1.1(12) . . . . ?
C4 C3 C2 N1 179.0(7) . . . . ?
C4 C3 C2 C1 5.4(11) . . . . ?
O1 C1 C2 C3 171.0(6) . . . . ?
C6 C1 C2 C3 -6.0(10) . . . . ?
O1 C1 C2 N1 -3.4(9) . . . . ?
C6 C1 C2 N1 179.5(6) . . . . ?
N1 C7 C9 C10 -3.7(12) . . . . ?
C8 C7 C9 C10 176.5(7) . . . . ?
C7 C9 C10 O2 -3.5(13) . . . . ?
C7 C9 C10 C11 177.0(7) . . . . ?
O2 C10 C11 C12 -177.6(8) . . . . ?
C9 C10 C11 C12 2.0(12) . . . . ?
O2 C10 C11 C16 0.6(10) . . . . ?
C9 C10 C11 C16 -179.9(7) . . . . ?
C16 C11 C12 C13 -2.3(14) . . . . ?
C10 C11 C12 C13 175.8(8) . . . . ?
C11 C12 C13 C14 1.4(15) . . . . ?
C12 C13 C14 C15 0.7(14) . . . . ?
C12 C13 C14 O3 -177.0(8) . . . . ?
C13 C14 C15 C16 -1.6(14) . . . . ?
O3 C14 C15 C16 176.2(7) . . . . ?
C12 C11 C16 C15 1.3(12) . . . . ?
C10 C11 C16 C15 -176.9(7) . . . . ?
C14 C15 C16 C11 0.6(13) . . . . ?
N2 C18 C19 C20 -1.4(11) . . . . ?
C18 C19 C20 C21 -4.4(10) . . . . ?
C18 C19 C20 C23 177.5(6) . . . . ?
C19 C20 C21 C22 6.5(10) . . . . ?
C23 C20 C21 C22 -175.5(7) . . . . ?
C20 C21 C22 N2 -2.9(11) . . . . ?
C21 C20 C23 C24 27.8(12) . . . . ?
C19 C20 C23 C24 -154.3(7) . . . . ?
C20 C23 C24 C28 -176.5(7) . . . . ?
C20 C23 C24 C25 5.7(12) . . . . ?
C23 C24 C25 C26 -175.1(7) . . . . ?
C28 C24 C25 C26 7.0(10) . . . . ?
C24 C25 C26 O4 -4.5(11) . . . . ?
C24 C25 C26 C29 174.0(7) . . . . ?
C25 C26 C29 C30 -0.7(12) . . . . ?
O4 C26 C29 C30 177.9(7) . . . . ?
C25 C26 C29 C34 -177.8(7) . . . . ?
O4 C26 C29 C34 0.8(10) . . . . ?
C34 C29 C30 C31 -0.2(13) . . . . ?
C26 C29 C30 C31 -177.4(8) . . . . ?
C29 C30 C31 C32 0.6(15) . . . . ?
C30 C31 C32 C33 -0.2(14) . . . . ?
C31 C32 C33 C34 -0.5(13) . . . . ?
C32 C33 C34 C29 0.9(13) . . . . ?
C30 C29 C34 C33 -0.5(12) . . . . ?
C26 C29 C34 C33 176.7(7) . . . . ?
C23 C24 C28 C27 178.3(7) . . . . ?
C25 C24 C28 C27 -3.8(10) . . . . ?
C24 C28 C27 O4 -2.0(11) . . . . ?
C24 C28 C27 C35 178.1(7) . . . . ?
C28 C27 C35 C36 -6.3(11) . . . . ?
O4 C27 C35 C36 173.7(6) . . . . ?
C28 C27 C35 C40 177.0(7) . . . . ?
O4 C27 C35 C40 -3.0(9) . . . . ?
C40 C35 C36 C37 1.4(11) . . . . ?
C27 C35 C36 C37 -175.3(6) . . . . ?
C35 C36 C37 C38 -0.4(11) . . . . ?
C36 C37 C38 C39 -0.9(11) . . . . ?
C37 C38 C39 C40 1.1(12) . . . . ?
C38 C39 C40 C35 -0.1(12) . . . . ?
C36 C35 C40 C39 -1.2(11) . . . . ?
C27 C35 C40 C39 175.6(7) . . . . ?
C9 C7 N1 C2 -177.5(7) . . . . ?
C8 C7 N1 C2 2.3(11) . . . . ?
C9 C7 N1 Cu1 14.9(10) . . . . ?
C8 C7 N1 Cu1 -165.3(5) . . . . ?
C3 C2 N1 C7 30.5(12) . . . . ?
C1 C2 N1 C7 -155.6(7) . . . . ?
C3 C2 N1 Cu1 -160.3(6) . . . . ?
C1 C2 N1 Cu1 13.6(7) . . . . ?
C19 C18 N2 C22 5.1(10) . . . . ?
C19 C18 N2 Cu1 -172.9(5) . . . . ?
C21 C22 N2 C18 -3.0(10) . . . . ?
C21 C22 N2 Cu1 175.2(5) . . . . ?
C6 C1 O1 Cu1 167.9(5) . . . . ?
C2 C1 O1 Cu1 -9.1(8) . . . . ?
C9 C10 O2 Cu1 -2.1(11) . . . . ?
C11 C10 O2 Cu1 177.5(5) . . . . ?
C13 C14 O3 C17 0.3(12) . . . . ?
C15 C14 O3 C17 -177.4(8) . . . . ?
C25 C26 O4 C27 -1.7(10) . . . . ?
C29 C26 O4 C27 179.6(6) . . . . ?
C28 C27 O4 C26 5.0(10) . . . . ?
C35 C27 O4 C26 -175.0(6) . . . . ?
C10 O2 Cu1 N1 9.4(6) . . . . ?
C10 O2 Cu1 N2 178.5(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_NN218
_database_code_depnum_ccdc_archive 'CCDC 1901891'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;


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


_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H68 Cu2 Fe2 N4 O6'
_chemical_formula_sum            'C86 H68 Cu2 Fe2 N4 O6'
_chemical_formula_weight         1492.22
_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                   9.5840(7)
_cell_length_b                   11.8007(9)
_cell_length_c                   15.5930(15)
_cell_angle_alpha                79.465(4)
_cell_angle_beta                 75.558(4)
_cell_angle_gamma                77.413(5)
_cell_volume                     1651.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150
_cell_measurement_reflns_used    2529
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      21.62
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             770
_exptl_special_details           ?

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

_exptl_absorpt_coefficient_mu    1.129
_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  0.824
_exptl_absorpt_correction_T_max  0.956

#------------------------------------------------------------------------------#
#                               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
_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  0.0743
_diffrn_reflns_av_uneti/neti     0.0957
_diffrn_reflns_number            22734
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.047
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_reflns_number_total             7511
_reflns_number_gt                5094
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            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    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            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)+(0.0394P)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         7511
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.091

#...............................................................................
# .RES SHELXL file: NN218.res
#...............................................................................



# ............... 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
Cu1 Cu 0.66044(4) 0.45210(3) 0.95801(3) 0.02061(12) Uani 1 1 d . . . . .
Fe1 Fe 1.19785(5) 0.52510(4) 0.73261(3) 0.02089(13) Uani 1 1 d . . . . .
O1 O 0.4869(2) 0.40133(18) 1.03700(15) 0.0238(5) Uani 1 1 d . . . . .
O2 O 0.8289(2) 0.51424(18) 0.89686(14) 0.0222(5) Uani 1 1 d . . . . .
O3 O 1.0262(2) 0.1180(2) 0.38563(15) 0.0267(5) Uani 1 1 d . . . . .
N1 N 0.7584(3) 0.2961(2) 0.99896(17) 0.0197(6) Uani 1 1 d . . . . .
N2 N 0.6352(3) 0.3866(2) 0.82540(18) 0.0259(7) Uani 1 1 d . . . . .
C1 C 0.5068(3) 0.2847(3) 1.0584(2) 0.0198(7) Uani 1 1 d . . . . .
C2 C 0.6542(3) 0.2222(3) 1.0385(2) 0.0217(7) Uani 1 1 d . . . . .
C3 C 0.6764(4) 0.1002(3) 1.0487(2) 0.0269(8) Uani 1 1 d . . . . .
H3 H 0.772825 0.057099 1.032390 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5603(4) 0.0404(3) 1.0823(2) 0.0336(9) Uani 1 1 d . . . . .
H4 H 0.577654 -0.042831 1.089187 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4184(4) 0.1024(3) 1.1060(2) 0.0306(8) Uani 1 1 d . . . . .
H5 H 0.339410 0.061412 1.130780 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3918(4) 0.2244(3) 1.0935(2) 0.0263(8) Uani 1 1 d . . . . .
H6 H 0.294559 0.266374 1.108967 0.032 Uiso 1 1 calc R U . . .
C7 C 0.9002(3) 0.2717(3) 0.9981(2) 0.0207(7) Uani 1 1 d . . . . .
C8 C 0.9706(3) 0.1606(3) 1.0485(2) 0.0267(8) Uani 1 1 d . . . . .
H8A H 0.901871 0.138894 1.104148 0.040 Uiso 1 1 calc R U . . .
H8B H 1.059605 0.173770 1.062356 0.040 Uiso 1 1 calc R U . . .
H8C H 0.996068 0.097124 1.011496 0.040 Uiso 1 1 calc R U . . .
C9 C 0.9942(3) 0.3508(3) 0.9518(2) 0.0224(7) Uani 1 1 d . . . . .
H9 H 1.094857 0.324693 0.952802 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9595(3) 0.4611(3) 0.9053(2) 0.0210(7) Uani 1 1 d . . . . .
C11 C 1.0768(3) 0.5289(3) 0.8606(2) 0.0209(7) Uani 1 1 d . . . . .
C12 C 1.2299(3) 0.4972(3) 0.8601(2) 0.0222(7) Uani 1 1 d . . . . .
H12 H 1.276974 0.426259 0.888657 0.027 Uiso 1 1 calc R U . . .
C13 C 1.2984(3) 0.5902(3) 0.8096(2) 0.0263(8) Uani 1 1 d . . . . .
H13 H 1.399834 0.592681 0.798698 0.032 Uiso 1 1 calc R U . . .
C14 C 1.1909(3) 0.6786(3) 0.7780(2) 0.0267(8) Uani 1 1 d . . . . .
H14 H 1.207985 0.750548 0.742125 0.032 Uiso 1 1 calc R U . . .
C15 C 1.0542(3) 0.6426(3) 0.8084(2) 0.0233(8) Uani 1 1 d . . . . .
H15 H 0.963368 0.685622 0.796537 0.028 Uiso 1 1 calc R U . . .
C16 C 1.2814(4) 0.3714(3) 0.6808(2) 0.0275(8) Uani 1 1 d . . . . .
H16 H 1.325173 0.300569 0.711295 0.033 Uiso 1 1 calc R U . . .
C17 C 1.1300(4) 0.4059(3) 0.6791(2) 0.0280(8) Uani 1 1 d . . . . .
H17 H 1.055038 0.362042 0.707835 0.034 Uiso 1 1 calc R U . . .
C18 C 1.1113(4) 0.5179(3) 0.6266(2) 0.0289(8) Uani 1 1 d . . . . .
H18 H 1.021341 0.562384 0.614424 0.035 Uiso 1 1 calc R U . . .
C19 C 1.2513(4) 0.5517(3) 0.5954(2) 0.0291(8) Uani 1 1 d . . . . .
H19 H 1.271020 0.622464 0.558528 0.035 Uiso 1 1 calc R U . . .
C20 C 1.3554(4) 0.4620(3) 0.6288(2) 0.0284(8) Uani 1 1 d . . . . .
H20 H 1.457411 0.461833 0.618359 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5760(3) 0.2922(3) 0.8334(2) 0.0278(8) Uani 1 1 d . . . . .
H21 H 0.518422 0.267672 0.890118 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5922(3) 0.2280(3) 0.7658(2) 0.0262(8) Uani 1 1 d . . . . .
H22 H 0.545775 0.161812 0.776435 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6770(3) 0.2593(3) 0.6808(2) 0.0227(7) Uani 1 1 d . . . . .
C24 C 0.7376(3) 0.3607(3) 0.6710(2) 0.0256(8) Uani 1 1 d . . . . .
H24 H 0.793823 0.388751 0.614844 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7142(3) 0.4187(3) 0.7439(2) 0.0260(8) Uani 1 1 d . . . . .
H25 H 0.757120 0.486356 0.735820 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6883(4) 0.1898(3) 0.6099(2) 0.0268(8) Uani 1 1 d . . . . .
H26 H 0.605415 0.155677 0.613856 0.032 Uiso 1 1 calc R U . . .
C27 C 0.8017(3) 0.1672(3) 0.5388(2) 0.0242(8) Uani 1 1 d . . . . .
C28 C 0.7909(4) 0.0991(3) 0.4741(2) 0.0243(8) Uani 1 1 d . . . . .
H28 H 0.704322 0.067632 0.483228 0.029 Uiso 1 1 calc R U . . .
C29 C 0.8962(4) 0.0778(3) 0.4017(2) 0.0246(8) Uani 1 1 d . . . . .
C30 C 1.0469(3) 0.1776(3) 0.4486(2) 0.0232(7) Uani 1 1 d . . . . .
C31 C 0.9431(3) 0.2032(3) 0.5203(2) 0.0241(8) Uani 1 1 d . . . . .
H31 H 0.962073 0.246201 0.560764 0.029 Uiso 1 1 calc R U . . .
C32 C 0.8944(4) 0.0099(3) 0.3309(2) 0.0258(8) Uani 1 1 d . . . . .
C33 C 0.7616(4) -0.0072(3) 0.3188(2) 0.0304(8) Uani 1 1 d . . . . .
H33 H 0.672315 0.025751 0.355429 0.036 Uiso 1 1 calc R U . . .
C34 C 0.7587(4) -0.0712(3) 0.2543(2) 0.0354(9) Uani 1 1 d . . . . .
H34 H 0.667418 -0.081770 0.246419 0.043 Uiso 1 1 calc R U . . .
C35 C 0.8867(4) -0.1200(3) 0.2011(2) 0.0364(9) Uani 1 1 d . . . . .
H35 H 0.883317 -0.165569 0.157544 0.044 Uiso 1 1 calc R U . . .
C36 C 1.0198(4) -0.1037(3) 0.2103(2) 0.0316(9) Uani 1 1 d . . . . .
H36 H 1.108182 -0.137393 0.173216 0.038 Uiso 1 1 calc R U . . .
C37 C 1.0235(4) -0.0369(3) 0.2748(2) 0.0291(8) Uani 1 1 d . . . . .
H37 H 1.114767 -0.023296 0.280380 0.035 Uiso 1 1 calc R U . . .
C38 C 1.1960(3) 0.2069(3) 0.4240(2) 0.0247(8) Uani 1 1 d . . . . .
C39 C 1.2856(4) 0.1919(3) 0.3411(2) 0.0333(9) Uani 1 1 d . . . . .
H39 H 1.252527 0.161010 0.299072 0.040 Uiso 1 1 calc R U . . .
C40 C 1.4236(4) 0.2217(3) 0.3188(2) 0.0399(10) Uani 1 1 d . . . . .
H40 H 1.484526 0.210928 0.261536 0.048 Uiso 1 1 calc R U . . .
C41 C 1.4729(4) 0.2666(3) 0.3786(2) 0.0349(9) Uani 1 1 d . . . . .
H41 H 1.567173 0.287536 0.362639 0.042 Uiso 1 1 calc R U . . .
C42 C 1.3864(4) 0.2808(4) 0.4608(3) 0.0430(11) Uani 1 1 d . . . . .
H42 H 1.421155 0.310691 0.502566 0.052 Uiso 1 1 calc R U . . .
C43 C 1.2468(4) 0.2520(3) 0.4843(2) 0.0381(10) Uani 1 1 d . . . . .
H43 H 1.186495 0.263273 0.541649 0.046 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 1.883(2) . ?
Cu1 O1 1.946(2) . ?
Cu1 N1 1.948(3) . ?
Cu1 O1 1.980(2) 2_667 ?
Cu1 N2 2.418(3) . ?
Fe1 C16 2.040(3) . ?
Fe1 C15 2.042(3) . ?
Fe1 C12 2.043(3) . ?
Fe1 C14 2.044(3) . ?
Fe1 C11 2.046(3) . ?
Fe1 C20 2.046(3) . ?
Fe1 C18 2.048(3) . ?
Fe1 C13 2.048(3) . ?
Fe1 C17 2.048(3) . ?
Fe1 C19 2.053(3) . ?
O1 C1 1.339(4) . ?
O2 C10 1.299(4) . ?
O3 C29 1.378(4) . ?
O3 C30 1.381(4) . ?
N1 C7 1.323(4) . ?
N1 C2 1.419(4) . ?
N2 C21 1.329(4) . ?
N2 C25 1.342(4) . ?
C1 C6 1.385(4) . ?
C1 C2 1.431(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.414(4) . ?
C7 C8 1.515(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.479(4) . ?
C11 C12 1.431(4) . ?
C11 C15 1.440(4) . ?
C12 C13 1.413(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.410(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.424(4) . ?
C16 C20 1.425(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.422(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.426(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.367(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(4) . ?
C23 C26 1.464(4) . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.364(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.435(5) . ?
C27 C31 1.453(4) . ?
C28 C29 1.334(4) . ?
C28 H28 0.9500 . ?
C29 C32 1.483(5) . ?
C30 C31 1.330(4) . ?
C30 C38 1.484(4) . ?
C31 H31 0.9500 . ?
C32 C37 1.393(5) . ?
C32 C33 1.394(4) . ?
C33 C34 1.372(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.380(4) . ?
C38 C43 1.389(5) . ?
C39 C40 1.386(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.359(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(5) . ?
C42 H42 0.9500 . ?
C43 H43 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 170.63(9) . . ?
O2 Cu1 N1 97.84(10) . . ?
O1 Cu1 N1 83.76(9) . . ?
O2 Cu1 O1 99.68(9) . 2_667 ?
O1 Cu1 O1 76.79(9) . 2_667 ?
N1 Cu1 O1 157.78(10) . 2_667 ?
O2 Cu1 N2 92.69(9) . . ?
O1 Cu1 N2 96.52(9) . . ?
N1 Cu1 N2 91.24(10) . . ?
O1 Cu1 N2 101.46(9) 2_667 . ?
C16 Fe1 C15 158.20(13) . . ?
C16 Fe1 C12 106.97(13) . . ?
C15 Fe1 C12 68.91(13) . . ?
C16 Fe1 C14 159.83(13) . . ?
C15 Fe1 C14 40.30(12) . . ?
C12 Fe1 C14 68.17(13) . . ?
C16 Fe1 C11 121.67(13) . . ?
C15 Fe1 C11 41.24(12) . . ?
C12 Fe1 C11 40.98(12) . . ?
C14 Fe1 C11 68.38(12) . . ?
C16 Fe1 C20 40.81(13) . . ?
C15 Fe1 C20 159.56(13) . . ?
C12 Fe1 C20 122.02(13) . . ?
C14 Fe1 C20 123.82(13) . . ?
C11 Fe1 C20 157.87(14) . . ?
C16 Fe1 C18 68.44(14) . . ?
C15 Fe1 C18 107.65(14) . . ?
C12 Fe1 C18 159.84(13) . . ?
C14 Fe1 C18 122.87(14) . . ?
C11 Fe1 C18 123.39(13) . . ?
C20 Fe1 C18 68.19(14) . . ?
C16 Fe1 C13 123.44(13) . . ?
C15 Fe1 C13 68.14(13) . . ?
C12 Fe1 C13 40.40(12) . . ?
C14 Fe1 C13 40.32(13) . . ?
C11 Fe1 C13 68.32(12) . . ?
C20 Fe1 C13 107.94(13) . . ?
C18 Fe1 C13 158.45(13) . . ?
C16 Fe1 C17 40.77(13) . . ?
C15 Fe1 C17 122.31(13) . . ?
C12 Fe1 C17 123.17(13) . . ?
C14 Fe1 C17 158.30(14) . . ?
C11 Fe1 C17 107.02(13) . . ?
C20 Fe1 C17 68.47(13) . . ?
C18 Fe1 C17 40.64(13) . . ?
C13 Fe1 C17 159.63(14) . . ?
C16 Fe1 C19 68.23(14) . . ?
C15 Fe1 C19 123.70(14) . . ?
C12 Fe1 C19 157.69(13) . . ?
C14 Fe1 C19 108.39(14) . . ?
C11 Fe1 C19 160.23(13) . . ?
C20 Fe1 C19 40.19(13) . . ?
C18 Fe1 C19 40.69(13) . . ?
C13 Fe1 C19 122.71(13) . . ?
C17 Fe1 C19 68.35(13) . . ?
C1 O1 Cu1 111.77(19) . . ?
C1 O1 Cu1 144.5(2) . 2_667 ?
Cu1 O1 Cu1 103.21(9) . 2_667 ?
C10 O2 Cu1 122.03(19) . . ?
C29 O3 C30 117.9(3) . . ?
C7 N1 C2 126.9(3) . . ?
C7 N1 Cu1 122.3(2) . . ?
C2 N1 Cu1 110.31(19) . . ?
C21 N2 C25 115.6(3) . . ?
C21 N2 Cu1 119.5(2) . . ?
C25 N2 Cu1 122.2(2) . . ?
O1 C1 C6 122.8(3) . . ?
O1 C1 C2 116.8(3) . . ?
C6 C1 C2 120.3(3) . . ?
C3 C2 N1 128.1(3) . . ?
C3 C2 C1 117.9(3) . . ?
N1 C2 C1 113.4(3) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N1 C7 C9 121.3(3) . . ?
N1 C7 C8 122.6(3) . . ?
C9 C7 C8 116.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C7 128.9(3) . . ?
C10 C9 H9 115.6 . . ?
C7 C9 H9 115.6 . . ?
O2 C10 C9 125.7(3) . . ?
O2 C10 C11 114.5(3) . . ?
C9 C10 C11 119.8(3) . . ?
C12 C11 C15 107.2(3) . . ?
C12 C11 C10 128.2(3) . . ?
C15 C11 C10 124.6(3) . . ?
C12 C11 Fe1 69.41(17) . . ?
C15 C11 Fe1 69.24(18) . . ?
C10 C11 Fe1 126.6(2) . . ?
C13 C12 C11 107.9(3) . . ?
C13 C12 Fe1 69.99(19) . . ?
C11 C12 Fe1 69.61(18) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Fe1 C12 H12 125.9 . . ?
C14 C13 C12 108.4(3) . . ?
C14 C13 Fe1 69.67(19) . . ?
C12 C13 Fe1 69.61(18) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
Fe1 C13 H13 126.5 . . ?
C15 C14 C13 108.8(3) . . ?
C15 C14 Fe1 69.78(18) . . ?
C13 C14 Fe1 70.00(19) . . ?
C15 C14 H14 125.6 . . ?
C13 C14 H14 125.6 . . ?
Fe1 C14 H14 126.2 . . ?
C14 C15 C11 107.7(3) . . ?
C14 C15 Fe1 69.92(19) . . ?
C11 C15 Fe1 69.53(18) . . ?
C14 C15 H15 126.2 . . ?
C11 C15 H15 126.2 . . ?
Fe1 C15 H15 125.9 . . ?
C17 C16 C20 107.9(3) . . ?
C17 C16 Fe1 69.91(19) . . ?
C20 C16 Fe1 69.84(19) . . ?
C17 C16 H16 126.0 . . ?
C20 C16 H16 126.0 . . ?
Fe1 C16 H16 125.8 . . ?
C18 C17 C16 107.7(3) . . ?
C18 C17 Fe1 69.68(19) . . ?
C16 C17 Fe1 69.31(19) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
Fe1 C17 H17 126.4 . . ?
C17 C18 C19 108.0(3) . . ?
C17 C18 Fe1 69.68(19) . . ?
C19 C18 Fe1 69.85(18) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
Fe1 C18 H18 126.0 . . ?
C20 C19 C18 108.2(3) . . ?
C20 C19 Fe1 69.65(19) . . ?
C18 C19 Fe1 69.46(19) . . ?
C20 C19 H19 125.9 . . ?
C18 C19 H19 125.9 . . ?
Fe1 C19 H19 126.5 . . ?
C19 C20 C16 108.3(3) . . ?
C19 C20 Fe1 70.16(19) . . ?
C16 C20 Fe1 69.35(19) . . ?
C19 C20 H20 125.9 . . ?
C16 C20 H20 125.9 . . ?
Fe1 C20 H20 126.2 . . ?
N2 C21 C22 124.6(3) . . ?
N2 C21 H21 117.7 . . ?
C22 C21 H21 117.7 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 115.6(3) . . ?
C22 C23 C26 118.5(3) . . ?
C24 C23 C26 125.9(3) . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N2 C25 C24 124.8(3) . . ?
N2 C25 H25 117.6 . . ?
C24 C25 H25 117.6 . . ?
C27 C26 C23 128.9(3) . . ?
C27 C26 H26 115.6 . . ?
C23 C26 H26 115.6 . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 C31 126.4(3) . . ?
C28 C27 C31 112.8(3) . . ?
C29 C28 C27 123.3(3) . . ?
C29 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C28 C29 O3 121.4(3) . . ?
C28 C29 C32 127.3(3) . . ?
O3 C29 C32 111.4(3) . . ?
C31 C30 O3 122.4(3) . . ?
C31 C30 C38 126.8(3) . . ?
O3 C30 C38 110.8(3) . . ?
C30 C31 C27 122.0(3) . . ?
C30 C31 H31 119.0 . . ?
C27 C31 H31 119.0 . . ?
C37 C32 C33 118.6(3) . . ?
C37 C32 C29 121.4(3) . . ?
C33 C32 C29 120.1(3) . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 119.2(4) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C32 C37 C36 120.5(3) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C43 118.8(3) . . ?
C39 C38 C30 121.1(3) . . ?
C43 C38 C30 120.1(3) . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 120.0(3) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 O2 C10 -11.9(2) . . . . ?
O1 Cu1 O2 C10 154.4(2) 2_667 . . . ?
N2 Cu1 O2 C10 -103.5(2) . . . . ?
Cu1 O1 C1 C6 -162.6(3) . . . . ?
Cu1 O1 C1 C6 6.6(6) 2_667 . . . ?
Cu1 O1 C1 C2 13.7(3) . . . . ?
Cu1 O1 C1 C2 -177.1(2) 2_667 . . . ?
C7 N1 C2 C3 -31.2(5) . . . . ?
Cu1 N1 C2 C3 156.6(3) . . . . ?
C7 N1 C2 C1 157.7(3) . . . . ?
Cu1 N1 C2 C1 -14.4(3) . . . . ?
O1 C1 C2 C3 -171.5(3) . . . . ?
C6 C1 C2 C3 5.0(5) . . . . ?
O1 C1 C2 N1 0.6(4) . . . . ?
C6 C1 C2 N1 177.0(3) . . . . ?
N1 C2 C3 C4 -174.6(3) . . . . ?
C1 C2 C3 C4 -3.8(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 2.0(5) . . . . ?
O1 C1 C6 C5 173.5(3) . . . . ?
C2 C1 C6 C5 -2.7(5) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C2 N1 C7 C9 176.4(3) . . . . ?
Cu1 N1 C7 C9 -12.4(4) . . . . ?
C2 N1 C7 C8 -5.7(5) . . . . ?
Cu1 N1 C7 C8 165.6(2) . . . . ?
N1 C7 C9 C10 2.4(5) . . . . ?
C8 C7 C9 C10 -175.6(3) . . . . ?
Cu1 O2 C10 C9 6.0(4) . . . . ?
Cu1 O2 C10 C11 -173.36(19) . . . . ?
C7 C9 C10 O2 1.3(6) . . . . ?
C7 C9 C10 C11 -179.4(3) . . . . ?
O2 C10 C11 C12 177.5(3) . . . . ?
C9 C10 C11 C12 -1.9(5) . . . . ?
O2 C10 C11 C15 -2.5(5) . . . . ?
C9 C10 C11 C15 178.2(3) . . . . ?
O2 C10 C11 Fe1 -91.0(3) . . . . ?
C9 C10 C11 Fe1 89.6(4) . . . . ?
C15 C11 C12 C13 0.7(4) . . . . ?
C10 C11 C12 C13 -179.3(3) . . . . ?
Fe1 C11 C12 C13 59.8(2) . . . . ?
C15 C11 C12 Fe1 -59.1(2) . . . . ?
C10 C11 C12 Fe1 120.9(3) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
Fe1 C12 C13 C14 59.0(2) . . . . ?
C11 C12 C13 Fe1 -59.5(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
Fe1 C13 C14 C15 59.2(2) . . . . ?
C12 C13 C14 Fe1 -59.0(2) . . . . ?
C13 C14 C15 C11 0.2(4) . . . . ?
Fe1 C14 C15 C11 59.5(2) . . . . ?
C13 C14 C15 Fe1 -59.3(2) . . . . ?
C12 C11 C15 C14 -0.5(4) . . . . ?
C10 C11 C15 C14 179.4(3) . . . . ?
Fe1 C11 C15 C14 -59.8(2) . . . . ?
C12 C11 C15 Fe1 59.2(2) . . . . ?
C10 C11 C15 Fe1 -120.8(3) . . . . ?
C20 C16 C17 C18 -0.4(4) . . . . ?
Fe1 C16 C17 C18 59.3(2) . . . . ?
C20 C16 C17 Fe1 -59.7(2) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
Fe1 C17 C18 C19 59.6(2) . . . . ?
C16 C17 C18 Fe1 -59.1(2) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
Fe1 C18 C19 C20 59.1(2) . . . . ?
C17 C18 C19 Fe1 -59.5(2) . . . . ?
C18 C19 C20 C16 0.1(4) . . . . ?
Fe1 C19 C20 C16 59.1(2) . . . . ?
C18 C19 C20 Fe1 -59.0(2) . . . . ?
C17 C16 C20 C19 0.2(4) . . . . ?
Fe1 C16 C20 C19 -59.6(2) . . . . ?
C17 C16 C20 Fe1 59.8(2) . . . . ?
C25 N2 C21 C22 0.7(5) . . . . ?
Cu1 N2 C21 C22 -160.8(3) . . . . ?
N2 C21 C22 C23 0.5(5) . . . . ?
C21 C22 C23 C24 -1.8(5) . . . . ?
C21 C22 C23 C26 -178.5(3) . . . . ?
C22 C23 C24 C25 1.9(5) . . . . ?
C26 C23 C24 C25 178.3(3) . . . . ?
C21 N2 C25 C24 -0.6(5) . . . . ?
Cu1 N2 C25 C24 160.4(3) . . . . ?
C23 C24 C25 N2 -0.7(5) . . . . ?
C22 C23 C26 C27 -149.4(3) . . . . ?
C24 C23 C26 C27 34.3(6) . . . . ?
C23 C26 C27 C28 -178.2(3) . . . . ?
C23 C26 C27 C31 3.7(6) . . . . ?
C26 C27 C28 C29 177.6(3) . . . . ?
C31 C27 C28 C29 -4.0(5) . . . . ?
C27 C28 C29 O3 1.8(5) . . . . ?
C27 C28 C29 C32 -179.2(3) . . . . ?
C30 O3 C29 C28 2.5(5) . . . . ?
C30 O3 C29 C32 -176.7(3) . . . . ?
C29 O3 C30 C31 -4.2(5) . . . . ?
C29 O3 C30 C38 175.9(3) . . . . ?
O3 C30 C31 C27 1.7(5) . . . . ?
C38 C30 C31 C27 -178.4(3) . . . . ?
C26 C27 C31 C30 -179.5(3) . . . . ?
C28 C27 C31 C30 2.3(5) . . . . ?
C28 C29 C32 C37 -159.9(4) . . . . ?
O3 C29 C32 C37 19.2(4) . . . . ?
C28 C29 C32 C33 20.8(5) . . . . ?
O3 C29 C32 C33 -160.1(3) . . . . ?
C37 C32 C33 C34 1.6(5) . . . . ?
C29 C32 C33 C34 -179.1(3) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C33 C32 C37 C36 -2.7(5) . . . . ?
C29 C32 C37 C36 178.0(3) . . . . ?
C35 C36 C37 C32 1.8(5) . . . . ?
C31 C30 C38 C39 -169.8(4) . . . . ?
O3 C30 C38 C39 10.2(5) . . . . ?
C31 C30 C38 C43 9.2(6) . . . . ?
O3 C30 C38 C43 -170.9(3) . . . . ?
C43 C38 C39 C40 -0.1(6) . . . . ?
C30 C38 C39 C40 178.9(3) . . . . ?
C38 C39 C40 C41 -0.1(6) . . . . ?
C39 C40 C41 C42 0.7(6) . . . . ?
C40 C41 C42 C43 -1.0(6) . . . . ?
C39 C38 C43 C42 -0.3(6) . . . . ?
C30 C38 C43 C42 -179.2(4) . . . . ?
C41 C42 C43 C38 0.8(6) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 4 (NN218)                                     #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################



################################################################################
#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
################################################################################

