# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1422684'
_audit_update_record             
;
2015-09-06 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H50 N12 Ni6 O26'
_chemical_formula_weight         1995.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   41.5216(3)
_cell_length_b                   41.5216(3)
_cell_length_c                   41.5216(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     71585.0(16)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Cubic
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.741
_exptl_crystal_F_000             16224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    1.031
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7142
_exptl_absorpt_correction_T_max  0.7142
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16475
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_max         67.022
_diffrn_reflns_theta_full        67.022
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             3084
_reflns_number_gt                2387
_reflns_threshold_expression     'I > 2σ(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.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1927P)²+29.2482P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3084
_refine_ls_number_parameters     137
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.2421
_refine_ls_wR_factor_gt          0.2233
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.68772(2) 0.37087(2) 0.62913(2) 0.0266(3) Uani 1 2 d S T P A .
O1 O 0.64641(7) 0.35359(7) 0.64641(7) 0.0347(10) Uani 1 6 d S T P . .
H1 H 0.6325 0.3675 0.6325 0.052 Uiso 1 6 calc R U P . .
O2 O 0.70995(6) 0.37579(9) 0.67247(6) 0.0740(10) Uani 1 1 d . . . . .
O3 O 0.67031(6) 0.41683(5) 0.63216(6) 0.0494(6) Uani 1 1 d . . . . .
N1 N 0.72971(9) 0.39120(6) 0.60880(6) 0.0439(9) Uani 1 2 d S T P . .
N2 N 0.8365(3) 0.4417(2) 0.5583(2) 0.210(5) Uani 1 2 d S TU P . .
C1 C 0.70044(7) 0.37673(10) 0.70044(7) 0.0408(10) Uani 1 2 d S T P . .
C2 C 0.72632(7) 0.37847(12) 0.72632(7) 0.0443(10) Uani 1 2 d S T P . .
C3 C 0.75830(9) 0.37866(14) 0.71814(10) 0.0777(14) Uani 1 1 d . . . . .
H3 H 0.7644 0.3788 0.6961 0.093 Uiso 1 1 calc R U . . .
C4 C 0.65093(6) 0.43024(9) 0.65093(6) 0.0313(8) Uani 1 2 d S T P . .
C5 C 0.65028(7) 0.46639(9) 0.65028(7) 0.0340(9) Uani 1 2 d S T P . .
C6 C 0.67035(9) 0.48330(8) 0.62995(8) 0.0505(9) Uani 1 1 d . . . . .
H6 H 0.6843 0.4720 0.6158 0.061 Uiso 1 1 calc R U . . .
C7 C 0.7591(2) 0.3812(2) 0.6188(2) 0.065(2) Uani 0.5 2 d S TU P A 1
H7 H 0.7602 0.3650 0.6350 0.078 Uiso 0.5 2 calc R U P A 1
C8 C 0.7871(3) 0.3933(3) 0.6067(3) 0.090(3) Uani 0.5 2 d S TU P A 1
H8 H 0.8075 0.3859 0.6141 0.108 Uiso 0.5 2 calc R U P A 1
C10 C 0.7541(3) 0.4275(3) 0.5725(3) 0.097(3) Uani 0.5 2 d S TU P A 1
H10 H 0.7520 0.4436 0.5564 0.117 Uiso 0.5 2 calc R U P A 1
C11 C 0.7274(3) 0.41387(17) 0.58613(17) 0.066(3) Uani 0.5 2 d S TU P A 1
H11 H 0.7067 0.4207 0.5793 0.079 Uiso 0.5 2 calc R U P A 1
C7' C 0.7429(2) 0.4181(3) 0.6217(3) 0.079(2) Uani 0.5 1 d . U P A 2
H7' H 0.7329 0.4272 0.6401 0.095 Uiso 0.5 1 calc R U P A 2
C8' C 0.7700(3) 0.4330(3) 0.6096(3) 0.110(3) Uani 0.5 1 d . U P A 2
H8' H 0.7783 0.4524 0.6185 0.131 Uiso 0.5 1 calc R U P A 2
C9 C 0.7846(2) 0.41737(17) 0.58263(17) 0.121(2) Uani 1 2 d S TU P . .
C12 C 0.8143(3) 0.4312(2) 0.5688(2) 0.170(4) Uani 1 2 d S TU P A .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.9931(7) . ?
Ni1 O2 2.033(2) . ?
Ni1 O2 2.033(2) 117_566 ?
Ni1 O3 2.045(2) . ?
Ni1 O3 2.045(2) 117_566 ?
Ni1 N1 2.113(4) . ?
O1 Ni1 1.9932(7) 14_566 ?
O1 Ni1 1.9932(7) 13_665 ?
O2 C1 1.227(3) . ?
O3 C4 1.251(3) . ?
N1 C11 1.334(11) . ?
N1 C7 1.353(12) . ?
N1 C7' 1.354(10) 117_566 ?
N1 C7' 1.355(11) . ?
N2 C12 1.111(13) . ?
C1 O2 1.227(3) 120 ?
C1 C2 1.521(5) . ?
C2 C3 1.371(5) 120 ?
C2 C3 1.371(5) . ?
C3 C3 1.383(7) 167_656 ?
C4 O3 1.251(3) 120 ?
C4 C5 1.502(5) . ?
C5 C6 1.378(4) 120 ?
C5 C6 1.378(4) . ?
C6 C6 1.387(6) 105_565 ?
C7 C8 1.364(16) . ?
C8 C9 1.420(19) . ?
C10 C11 1.366(16) . ?
C10 C9 1.40(2) . ?
C7' C8' 1.377(14) . ?
C8' C9 1.430(15) . ?
C9 C8' 1.430(15) 117_566 ?
C9 C12 1.476(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 96.22(13) . . ?
O1 Ni1 O2 96.22(13) . 117_566 ?
O2 Ni1 O2 88.4(2) . 117_566 ?
O1 Ni1 O3 90.54(12) . . ?
O2 Ni1 O3 90.70(13) . . ?
O2 Ni1 O3 173.24(10) 117_566 . ?
O1 Ni1 O3 90.54(12) . 117_566 ?
O2 Ni1 O3 173.24(10) . 117_566 ?
O2 Ni1 O3 90.70(13) 117_566 117_566 ?
O3 Ni1 O3 89.42(15) . 117_566 ?
O1 Ni1 N1 176.19(18) . . ?
O2 Ni1 N1 86.51(10) . . ?
O2 Ni1 N1 86.50(10) 117_566 . ?
O3 Ni1 N1 86.76(10) . . ?
O3 Ni1 N1 86.75(10) 117_566 . ?
Ni1 O1 Ni1 119.34(4) . 14_566 ?
Ni1 O1 Ni1 119.34(4) . 13_665 ?
Ni1 O1 Ni1 119.35(4) 14_566 13_665 ?
C1 O2 Ni1 134.0(2) . . ?
C4 O3 Ni1 132.9(2) . . ?
C11 N1 C7 119.7(7) . . ?
C7' N1 C7' 119.1(9) 117_566 . ?
C11 N1 Ni1 120.4(5) . . ?
C7 N1 Ni1 119.9(5) . . ?
C7' N1 Ni1 120.4(5) 117_566 . ?
C7' N1 Ni1 120.4(5) . . ?
O2 C1 O2 127.4(4) . 120 ?
O2 C1 C2 116.28(19) . . ?
O2 C1 C2 116.28(19) 120 . ?
C3 C2 C3 118.7(4) 120 . ?
C3 C2 C1 120.6(2) 120 . ?
C3 C2 C1 120.6(2) . . ?
C2 C3 C3 120.6(2) . 167_656 ?
O3 C4 O3 127.1(3) . 120 ?
O3 C4 C5 116.44(17) . . ?
O3 C4 C5 116.43(17) 120 . ?
C6 C5 C6 118.8(4) 120 . ?
C6 C5 C4 120.61(19) 120 . ?
C6 C5 C4 120.61(19) . . ?
C5 C6 C6 120.60(19) . 105_565 ?
N1 C7 C8 123.0(12) . . ?
C7 C8 C9 117.0(12) . . ?
C11 C10 C9 119.0(13) . . ?
N1 C11 C10 121.8(12) . . ?
N1 C7' C8' 123.9(11) . . ?
C7' C8' C9 115.3(12) . . ?
C10 C9 C8 119.4(9) . . ?
C8' C9 C8' 122.1(11) . 117_566 ?
C10 C9 C12 121.4(11) . . ?
C8 C9 C12 119.1(10) . . ?
C8' C9 C12 118.9(5) . . ?
C8' C9 C12 118.9(5) 117_566 . ?
N2 C12 C9 180(2) . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.097


####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1422685'
_audit_update_record             
;
2015-09-06 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H51.50 N6 Ni9 O41'
_chemical_formula_weight         2329.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   41.286(2)
_cell_length_b                   41.286(2)
_cell_length_c                   41.286(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     70375(12)
_cell_formula_units_Z            16
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Cubic
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.879
_exptl_crystal_F_000             18840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.453
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7598
_exptl_absorpt_correction_T_max  0.7598
_exptl_absorpt_process_details   'REQAB; Jacobson, 1998'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB P300DS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43651
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         6.782
_diffrn_reflns_theta_max         68.295
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3162
_reflns_number_gt                2980
_reflns_threshold_expression     'I > 2σ(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.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1721P)²+432.5994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3162
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.2235
_refine_ls_wR_factor_gt          0.2190
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.68739(2) 0.37177(2) 0.62823(2) 0.0154(3) Uani 1 2 d S T P . .
Ni2 Ni 0.78434(3) 0.5000 0.5000 0.0270(4) Uani 1 8 d S T P . .
Ni3 Ni 0.72018(3) 0.5000 0.5000 0.0258(4) Uani 1 8 d S T P . .
O1 O 0.64859(5) 0.35141(5) 0.64859(5) 0.0112(7) Uani 1 6 d S T P . .
H1 H 0.6624 0.3376 0.6624 0.017 Uiso 1 6 calc R U P . .
O2 O 0.7120(2) 0.37077(18) 0.6708(2) 0.0268(16) Uani 0.5 1 d . . P A 2
O3 O 0.6660(3) 0.4168(3) 0.6274(2) 0.0257(18) Uani 0.57 1 d . . P A 2
O2' O 0.7073(2) 0.38231(17) 0.6731(2) 0.0258(15) Uani 0.5 1 d . . P A 1
O3' O 0.6727(3) 0.4170(4) 0.6361(3) 0.025(2) Uani 0.43 1 d . . P A 1
O5 O 0.72532(8) 0.46517(5) 0.53483(5) 0.0386(7) Uani 1 2 d S T P A .
O4 O 0.77923(9) 0.46604(6) 0.53396(6) 0.0558(11) Uani 1 2 d S T P A .
O6 O 0.8329(2) 0.5000 0.5000 0.068(2) Uani 1 8 d S T P . .
H6 H 0.8396 0.4811 0.5000 0.102 Uiso 0.125 2 d R U P . .
O7 O 0.6716(2) 0.5000 0.5000 0.071(2) Uani 1 8 d S T P . .
H7 H 0.6649 0.4811 0.5000 0.106 Uiso 0.125 2 d R U P . .
N1 N 0.72897(8) 0.39302(5) 0.60698(5) 0.0265(7) Uani 1 2 d S T P A .
C1 C 0.70016(6) 0.37718(10) 0.70016(6) 0.0276(9) Uani 1 2 d S T P . .
C2 C 0.72615(6) 0.37849(11) 0.72615(6) 0.0310(9) Uani 1 2 d S T P A .
C3 C 0.75862(8) 0.37862(10) 0.71783(7) 0.0423(8) Uani 1 1 d . . . . .
H3 H 0.7646 0.3787 0.6959 0.051 Uiso 1 1 calc R U . A .
C4 C 0.64891(7) 0.42999(8) 0.64891(7) 0.0244(8) Uani 1 2 d S T P . .
C5 C 0.64685(9) 0.46627(9) 0.64685(9) 0.0322(9) Uani 1 2 d S T P A .
C6 C 0.66653(9) 0.48333(7) 0.62560(9) 0.0467(10) Uani 1 1 d . . . . .
H6A H 0.6800 0.4720 0.6111 0.056 Uiso 1 1 calc R U . A .
C7 C 0.75831(11) 0.38323(8) 0.61677(8) 0.0391(10) Uani 1 2 d S T P . .
H7A H 0.7597 0.3672 0.6328 0.047 Uiso 1 2 calc R U P A .
C8 C 0.78673(12) 0.39579(9) 0.60421(9) 0.0569(16) Uani 1 2 d S T P A .
H8 H 0.8070 0.3885 0.6115 0.068 Uiso 1 2 calc R U P . .
C9 C 0.78449(11) 0.41949(9) 0.58051(9) 0.0502(13) Uani 1 2 d S T P . .
H9 H 0.8034 0.4284 0.5716 0.060 Uiso 1 2 calc R U P A .
C10 C 0.75456(11) 0.43004(7) 0.56996(7) 0.0336(10) Uani 1 2 d S T P A .
C11 C 0.72732(9) 0.41612(7) 0.58388(7) 0.0269(8) Uani 1 2 d S T P . .
H11 H 0.7068 0.4231 0.5769 0.032 Uiso 1 2 calc R U P A .
C12 C 0.75247(11) 0.45572(7) 0.54428(7) 0.0344(10) Uani 1 2 d S T P . .


_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 O3' 1.990(16) . ?
Ni1 O3' 1.990(16) 117_566 ?
Ni1 O1 1.9948(6) . ?
Ni1 O2 2.030(9) 117_566 ?
Ni1 O2 2.030(9) . ?
Ni1 O3 2.058(12) 117_566 ?
Ni1 O3 2.058(12) . ?
Ni1 O2' 2.072(9) . ?
Ni1 O2' 2.073(9) 117_566 ?
Ni1 N1 2.118(3) . ?
Ni2 O4 1.994(3) 99_556 ?
Ni2 O4 1.994(3) 7_556 ?
Ni2 O4 1.994(3) 6_566 ?
Ni2 O4 1.994(3) . ?
Ni2 O6 2.006(9) . ?
Ni2 Ni3 2.6486(19) . ?
Ni3 O7 2.007(8) . ?
Ni3 O5 2.044(3) 7_556 ?
Ni3 O5 2.044(3) 99_556 ?
Ni3 O5 2.044(3) 6_566 ?
Ni3 O5 2.045(3) . ?
O1 Ni1 1.9951(6) 14_566 ?
O1 Ni1 1.9951(6) 13_665 ?
O2 C1 1.333(9) . ?
O3 C4 1.258(12) . ?
O2' C1 1.174(9) . ?
O3' C4 1.240(16) . ?
O5 C12 1.249(6) . ?
O4 C12 1.259(6) . ?
N1 C7 1.340(6) . ?
N1 C11 1.351(5) . ?
C1 O2' 1.174(9) 120 ?
C1 O2 1.333(9) 120 ?
C1 C2 1.518(5) . ?
C2 C3 1.384(4) . ?
C2 C3 1.384(4) 120 ?
C3 C3 1.375(6) 167_656 ?
C4 O3' 1.239(16) 120 ?
C4 O3 1.258(12) 120 ?
C4 C5 1.503(5) . ?
C5 C6 1.387(4) 120 ?
C5 C6 1.388(4) . ?
C6 C6 1.377(6) 105_565 ?
C7 C8 1.383(7) . ?
C8 C9 1.387(7) . ?
C9 C10 1.381(7) . ?
C10 C11 1.387(6) . ?
C10 C12 1.502(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3' Ni1 O3' 102.3(5) . 117_566 ?
O3' Ni1 O1 94.8(5) . . ?
O3' Ni1 O1 94.8(5) 117_566 . ?
O1 Ni1 O2 91.6(3) . 117_566 ?
O1 Ni1 O2 91.6(3) . . ?
O2 Ni1 O2 73.4(3) 117_566 . ?
O1 Ni1 O3 92.4(4) . 117_566 ?
O2 Ni1 O3 104.3(3) 117_566 117_566 ?
O2 Ni1 O3 175.5(4) . 117_566 ?
O1 Ni1 O3 92.4(4) . . ?
O2 Ni1 O3 175.5(4) 117_566 . ?
O2 Ni1 O3 104.3(3) . . ?
O3 Ni1 O3 77.6(4) 117_566 . ?
O3' Ni1 O2' 77.2(3) . . ?
O3' Ni1 O2' 173.5(5) 117_566 . ?
O1 Ni1 O2' 91.7(3) . . ?
O3' Ni1 O2' 173.5(5) . 117_566 ?
O3' Ni1 O2' 77.2(3) 117_566 117_566 ?
O1 Ni1 O2' 91.7(3) . 117_566 ?
O2' Ni1 O2' 102.6(3) . 117_566 ?
O3' Ni1 N1 85.7(5) . . ?
O3' Ni1 N1 85.7(5) 117_566 . ?
O1 Ni1 N1 179.28(16) . . ?
O2 Ni1 N1 87.8(3) 117_566 . ?
O2 Ni1 N1 87.8(3) . . ?
O3 Ni1 N1 88.1(4) 117_566 . ?
O3 Ni1 N1 88.1(4) . . ?
O2' Ni1 N1 87.9(3) . . ?
O2' Ni1 N1 87.9(3) 117_566 . ?
O4 Ni2 O4 167.9(2) 99_556 7_556 ?
O4 Ni2 O4 89.36(2) 99_556 6_566 ?
O4 Ni2 O4 89.36(2) 7_556 6_566 ?
O4 Ni2 O4 89.36(2) 99_556 . ?
O4 Ni2 O4 89.36(2) 7_556 . ?
O4 Ni2 O4 167.9(2) 6_566 . ?
O4 Ni2 O6 96.07(11) 99_556 . ?
O4 Ni2 O6 96.07(11) 7_556 . ?
O4 Ni2 O6 96.07(11) 6_566 . ?
O4 Ni2 O6 96.06(11) . . ?
O4 Ni2 Ni3 83.93(11) 99_556 . ?
O4 Ni2 Ni3 83.93(11) 7_556 . ?
O4 Ni2 Ni3 83.93(11) 6_566 . ?
O4 Ni2 Ni3 83.94(11) . . ?
O6 Ni2 Ni3 180.0 . . ?
O7 Ni3 O5 95.96(10) . 7_556 ?
O7 Ni3 O5 95.96(10) . 99_556 ?
O5 Ni3 O5 168.08(19) 7_556 99_556 ?
O7 Ni3 O5 95.96(10) . 6_566 ?
O5 Ni3 O5 89.38(2) 7_556 6_566 ?
O5 Ni3 O5 89.38(2) 99_556 6_566 ?
O7 Ni3 O5 95.96(10) . . ?
O5 Ni3 O5 89.38(2) 7_556 . ?
O5 Ni3 O5 89.38(2) 99_556 . ?
O5 Ni3 O5 168.08(19) 6_566 . ?
O7 Ni3 Ni2 180.0 . . ?
O5 Ni3 Ni2 84.04(10) 7_556 . ?
O5 Ni3 Ni2 84.04(10) 99_556 . ?
O5 Ni3 Ni2 84.04(10) 6_566 . ?
O5 Ni3 Ni2 84.04(10) . . ?
Ni1 O1 Ni1 119.948(8) . 14_566 ?
Ni1 O1 Ni1 119.948(8) . 13_665 ?
Ni1 O1 Ni1 119.948(8) 14_566 13_665 ?
C1 O2 Ni1 126.9(6) . . ?
C4 O3 Ni1 128.4(7) . . ?
C1 O2' Ni1 135.6(7) . . ?
C4 O3' Ni1 135.8(12) . . ?
C12 O5 Ni3 122.2(3) . . ?
C12 O4 Ni2 124.7(3) . . ?
C7 N1 C11 118.1(4) . . ?
C7 N1 Ni1 118.9(3) . . ?
C11 N1 Ni1 123.0(3) . . ?
O2' C1 O2' 116.2(9) 120 . ?
O2 C1 O2 128.7(9) 120 . ?
O2' C1 C2 119.3(5) 120 . ?
O2' C1 C2 119.3(5) . . ?
O2 C1 C2 113.1(4) 120 . ?
O2 C1 C2 113.1(4) . . ?
C3 C2 C3 118.7(4) . 120 ?
C3 C2 C1 120.63(19) . . ?
C3 C2 C1 120.62(19) 120 . ?
C3 C3 C2 120.64(19) 167_656 . ?
O3' C4 O3' 119.5(14) 120 . ?
O3 C4 O3 127.0(12) 120 . ?
O3' C4 C5 116.8(8) 120 . ?
O3' C4 C5 116.8(8) . . ?
O3 C4 C5 115.1(6) 120 . ?
O3 C4 C5 115.1(6) . . ?
C6 C5 C6 118.9(4) 120 . ?
C6 C5 C4 120.56(19) 120 . ?
C6 C5 C4 120.56(19) . . ?
C6 C6 C5 120.48(19) 105_565 . ?
N1 C7 C8 122.8(4) . . ?
C7 C8 C9 118.2(5) . . ?
C10 C9 C8 120.3(4) . . ?
C9 C10 C11 117.7(4) . . ?
C9 C10 C12 119.8(4) . . ?
C11 C10 C12 122.6(4) . . ?
N1 C11 C10 123.0(4) . . ?
O5 C12 O4 125.2(4) . . ?
O5 C12 C10 119.5(4) . . ?
O4 C12 C10 115.3(4) . . ?

_refine_diff_density_max         2.327
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.112


####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1422686'
_audit_update_record             
;
2015-09-06 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H51.50 Fe7.50 N6 O39.50'
_chemical_formula_weight         2195.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   41.258(3)
_cell_length_b                   41.258(3)
_cell_length_c                   41.258(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     70230(15)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.831
_exptl_crystal_F_000             17736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    5.254
_shelx_estimated_absorpt_T_min   0.420
_shelx_estimated_absorpt_T_max   0.420
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28785
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         6.787
_diffrn_reflns_theta_max         68.046
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3132
_reflns_number_gt                2385
_reflns_threshold_expression     'I > 2σ(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.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_number_reflns         3132
_refine_ls_number_parameters     142
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.1173
_refine_ls_wR_factor_ref         0.3774
_refine_ls_wR_factor_gt          0.3441
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.68684(2) 0.37079(2) 0.62921(2) 0.0445(5) Uani 1 2 d DS T P . .
Fe2 Fe 0.77403(19) 0.5000 0.5000 0.171(2) Uani 1 8 d DS T P . .
O1 O 0.64864(8) 0.35136(8) 0.64864(8) 0.0381(13) Uani 1 6 d S T P . .
O3' O 0.7128(3) 0.3713(3) 0.6704(3) 0.050(2) Uani 0.5 1 d D . P A 2
O2 O 0.6658(4) 0.4163(4) 0.6288(4) 0.050(3) Uani 0.5 1 d D U P A 2
O4 O 0.7710(4) 0.46670(18) 0.53330(18) 0.225(5) Uani 1 2 d DS TU P A .
O5 O 0.7194(6) 0.4604(3) 0.5396(3) 0.270(7) Uani 1 2 d DS TU P A .
C1 C 0.70083(12) 0.37662(18) 0.70083(12) 0.0614(17) Uani 1 2 d S T P . .
C2 C 0.72646(11) 0.3760(2) 0.72646(11) 0.0683(19) Uani 1 2 d S T P A .
C3 C 0.75831(15) 0.37734(19) 0.71788(15) 0.092(2) Uani 1 1 d . . . . .
H3 H 0.7642 0.3783 0.6957 0.111 Uiso 1 1 calc R U . A .
C4 C 0.65005(10) 0.43030(13) 0.65005(10) 0.0468(13) Uani 1 2 d S T P . .
C5 C 0.64839(11) 0.46631(14) 0.64839(11) 0.0527(14) Uani 1 2 d S T P . .
C6 C 0.66832(17) 0.48319(12) 0.62760(14) 0.0738(17) Uani 1 1 d . . . . .
H6 H 0.6821 0.4717 0.6132 0.089 Uiso 1 1 calc R U . A .
C10 C 0.7521(2) 0.42939(8) 0.57061(8) 0.167(4) Uani 1 2 d DGS TU P A .
C11 C 0.72514(16) 0.41513(10) 0.58490(9) 0.129(3) Uani 1 2 d G TU P . .
H11 H 0.7040 0.4216 0.5785 0.155 Uiso 1 2 calc R U P A .
N7 N 0.72909(13) 0.39145(8) 0.60855(7) 0.0766(17) Uani 1 2 d G TU P A .
C7 C 0.76005(17) 0.38203(7) 0.61795(3) 0.131(3) Uani 1 2 d G TU P . .
H7 H 0.7627 0.3659 0.6341 0.157 Uiso 1 2 calc R U P A .
C8 C 0.78704(13) 0.39629(12) 0.60371(11) 0.153(4) Uani 1 2 d G TU P A .
H8 H 0.8082 0.3899 0.6101 0.184 Uiso 1 2 calc R U P . .
C9 C 0.78309(18) 0.41997(11) 0.58006(10) 0.162(4) Uani 1 2 d DG TU P . .
H9 H 0.8015 0.4297 0.5703 0.195 Uiso 1 2 calc R U P A .
C12 C 0.7469(6) 0.4553(3) 0.5447(3) 0.203(5) Uani 1 2 d DS TU P . .
O3 O 0.7061(3) 0.3818(3) 0.6745(3) 0.056(3) Uani 0.5 1 d D . P A 1
O2' O 0.6732(4) 0.4169(3) 0.6347(4) 0.048(3) Uani 0.5 1 d D U P A 1
O6 O 0.8222(5) 0.5000 0.5000 0.269(16) Uani 1 8 d DS TU P . .
H6A H 0.8344 0.5000 0.5172 0.403 Uiso 0.125 2 d R U P . .
H6B H 0.8344 0.5000 0.4828 0.403 Uiso 0.125 2 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9414(9) . ?
Fe1 O2' 1.999(12) 114_566 ?
Fe1 O2' 1.999(12) . ?
Fe1 O3' 2.008(10) . ?
Fe1 O3' 2.008(10) 114_566 ?
Fe1 O2 2.067(13) 114_566 ?
Fe1 O2 2.067(13) . ?
Fe1 O3 2.080(11) . ?
Fe1 O3 2.080(11) 114_566 ?
Fe1 N7 2.119(4) . ?
Fe2 O4 1.947(11) 98_556 ?
Fe2 O4 1.947(11) 99_565 ?
Fe2 O4 1.947(11) 4_566 ?
Fe2 O4 1.947(11) . ?
Fe2 O6 1.989(19) . ?
O1 Fe1 1.9412(9) 6_566 ?
O1 Fe1 1.9412(9) 12_665 ?
O3' C1 1.369(11) . ?
O2 C4 1.237(18) . ?
O4 C12 1.196(16) . ?
O5 C12 1.174(17) . ?
C1 O3 1.127(15) . ?
C1 O3 1.127(15) 120 ?
C1 O3' 1.369(11) 120 ?
C1 C2 1.495(9) . ?
C2 C3 1.362(7) 120 ?
C2 C3 1.362(7) . ?
C3 C3 1.389(11) 166_656 ?
C4 O2 1.237(18) 120 ?
C4 O2' 1.271(16) 120 ?
C4 O2' 1.271(16) . ?
C4 C5 1.489(8) . ?
C5 C6 1.377(6) 120 ?
C5 C6 1.377(6) . ?
C6 C6 1.387(10) 99_565 ?
C10 C11 1.391(2) . ?
C10 C9 1.3906(12) . ?
C10 C12 1.528(17) . ?
C11 N7 1.3904(18) . ?
N7 C7 1.3901 . ?
C7 C8 1.3901 . ?
C8 C9 1.3904(18) . ?

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 Fe1 O2' 96.8(6) . 114_566 ?
O1 Fe1 O2' 96.8(6) . . ?
O2' Fe1 O2' 97.8(10) 114_566 . ?
O1 Fe1 O3' 95.1(4) . . ?
O1 Fe1 O3' 95.1(4) . 114_566 ?
O3' Fe1 O3' 74.5(6) . 114_566 ?
O1 Fe1 O2 92.2(6) . 114_566 ?
O3' Fe1 O2 172.4(6) . 114_566 ?
O3' Fe1 O2 102.8(5) 114_566 114_566 ?
O1 Fe1 O2 92.2(6) . . ?
O3' Fe1 O2 102.8(5) . . ?
O3' Fe1 O2 172.4(6) 114_566 . ?
O2 Fe1 O2 78.9(9) 114_566 . ?
O1 Fe1 O3 91.6(4) . . ?
O2' Fe1 O3 171.2(7) 114_566 . ?
O2' Fe1 O3 78.4(6) . . ?
O1 Fe1 O3 91.6(5) . 114_566 ?
O2' Fe1 O3 78.4(6) 114_566 114_566 ?
O2' Fe1 O3 171.2(7) . 114_566 ?
O3 Fe1 O3 104.2(6) . 114_566 ?
O1 Fe1 N7 178.9(3) . . ?
O2' Fe1 N7 83.9(6) 114_566 . ?
O2' Fe1 N7 83.9(6) . . ?
O3' Fe1 N7 84.0(4) . . ?
O3' Fe1 N7 84.0(4) 114_566 . ?
O2 Fe1 N7 88.6(6) 114_566 . ?
O2 Fe1 N7 88.6(6) . . ?
O3 Fe1 N7 87.7(4) . . ?
O3 Fe1 N7 87.7(4) 114_566 . ?
O4 Fe2 O4 172.7(12) 98_556 99_565 ?
O4 Fe2 O4 89.77(7) 98_556 4_566 ?
O4 Fe2 O4 89.77(8) 99_565 4_566 ?
O4 Fe2 O4 89.77(8) 98_556 . ?
O4 Fe2 O4 89.77(8) 99_565 . ?
O4 Fe2 O4 172.7(12) 4_566 . ?
O4 Fe2 O6 93.7(6) 98_556 . ?
O4 Fe2 O6 93.7(6) 99_565 . ?
O4 Fe2 O6 93.7(6) 4_566 . ?
O4 Fe2 O6 93.7(6) . . ?
Fe1 O1 Fe1 119.994(4) 6_566 12_665 ?
Fe1 O1 Fe1 119.994(4) 6_566 . ?
Fe1 O1 Fe1 119.994(4) 12_665 . ?
C1 O3' Fe1 125.8(7) . . ?
C4 O2 Fe1 129.7(13) . . ?
C12 O4 Fe2 127.4(13) . . ?
O3 C1 O3 109.4(13) . 120 ?
O3' C1 O3' 129.7(11) 120 . ?
O3 C1 C2 123.3(7) . . ?
O3 C1 C2 123.3(7) 120 . ?
O3' C1 C2 113.0(5) 120 . ?
O3' C1 C2 113.0(5) . . ?
C3 C2 C3 120.0(7) 120 . ?
C3 C2 C1 119.9(3) 120 . ?
C3 C2 C1 119.9(3) . . ?
C2 C3 C3 119.9(4) . 166_656 ?
O2 C4 O2 121.9(17) . 120 ?
O2' C4 O2' 124.1(16) 120 . ?
O2 C4 C5 117.3(8) . . ?
O2 C4 C5 117.3(8) 120 . ?
O2' C4 C5 116.4(8) 120 . ?
O2' C4 C5 116.4(8) . . ?
C6 C5 C6 119.2(6) 120 . ?
C6 C5 C4 120.4(3) 120 . ?
C6 C5 C4 120.4(3) . . ?
C5 C6 C6 120.4(3) . 99_565 ?
C11 C10 C9 119.9(2) . . ?
C11 C10 C12 118.7(10) . . ?
C9 C10 C12 121.4(11) . . ?
C10 C11 N7 120.05(12) . . ?
C7 N7 C11 120.0 . . ?
C7 N7 Fe1 122.1(4) . . ?
C11 N7 Fe1 117.9(4) . . ?
N7 C7 C8 119.98(6) . . ?
C7 C8 C9 120.0 . . ?
C8 C9 C10 120.05(11) . . ?
O5 C12 O4 132(2) . . ?
O5 C12 C10 112.8(18) . . ?
O4 C12 C10 115.7(17) . . ?
C1 O3 Fe1 138.8(12) . . ?
C4 O2' Fe1 132.9(13) . . ?

_refine_diff_density_max         2.113
_refine_diff_density_min         -2.464
_refine_diff_density_rms         0.131



