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

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

data_eva269
_database_code_depnum_ccdc_archive 'CCDC 1440113'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;
_audit_creation_date             2015-12-02
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H44 N14 Ni3 O4'
_chemical_formula_sum            'C28 H44 N14 Ni3 O4'
_chemical_formula_weight         816.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'ni cl2 N8 C6 h12'
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'
Ni Ni 0.3393 1.1124 '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'

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

_cell_length_a                   8.6286(4)
_cell_length_b                   8.7296(4)
_cell_length_c                   12.6607(5)
_cell_angle_alpha                107.345(4)
_cell_angle_beta                 98.847(4)
_cell_angle_gamma                99.464(4)
_cell_volume                     876.83(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3053
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3220
_cell_measurement_theta_min      3.0820
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tables
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9512
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.51
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00    4.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777   38.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega  -23.00   24.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -91.00  -35.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777 -178.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega   -9.00   24.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   41.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -38.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega    0.00   87.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152   57.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
  7 omega   21.00   73.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152   57.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega  -50.00   40.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00    5.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -99.0000  -60.0000 30
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0489097000
_diffrn_orient_matrix_UB_12      0.0675447000
_diffrn_orient_matrix_UB_13      -0.0080172000
_diffrn_orient_matrix_UB_21      0.0694748000
_diffrn_orient_matrix_UB_22      -0.0175851000
_diffrn_orient_matrix_UB_23      0.0276327000
_diffrn_orient_matrix_UB_31      0.0080115000
_diffrn_orient_matrix_UB_32      -0.0524734000
_diffrn_orient_matrix_UB_33      -0.0527694000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3004
_reflns_number_total             3884
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0329P)²+0.5851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0903
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.0000 0.0000 0.5000 0.01201(13) Uani 1 2 d S . .
Ni1 Ni 0.25907(5) 0.07196(5) 0.73351(3) 0.01798(12) Uani 1 1 d . . .
N2 N 0.2692(3) -0.0931(4) 0.7967(2) 0.0232(6) Uani 1 1 d . . .
O1 O 0.2814(3) -0.2257(3) 0.92283(19) 0.0338(6) Uani 1 1 d . . .
N5 N 0.1744(3) -0.1051(3) 0.4996(2) 0.0148(5) Uani 1 1 d . . .
O2 O 0.1671(3) 0.2849(3) 1.04002(18) 0.0295(6) Uani 1 1 d . . .
N4 N 0.2927(3) -0.0637(3) 0.5958(2) 0.0152(5) Uani 1 1 d . . .
N7 N 0.1471(3) 0.2046(3) 0.5669(2) 0.0141(5) Uani 1 1 d . . .
N1 N 0.2376(3) 0.0355(3) 0.9829(2) 0.0255(6) Uani 1 1 d . . .
N6 N 0.2506(3) 0.2398(3) 0.6690(2) 0.0154(5) Uani 1 1 d . . .
N3 N 0.2163(3) 0.2008(4) 0.8661(2) 0.0227(6) Uani 1 1 d . . .
C2 C 0.2084(4) 0.1670(4) 0.9588(3) 0.0223(7) Uani 1 1 d . . .
C17 C 0.1713(4) 0.3356(4) 0.5331(2) 0.0154(6) Uani 1 1 d . . .
C3 C 0.2629(4) -0.0870(4) 0.9001(3) 0.0252(8) Uani 1 1 d . . .
C6 C 0.4103(4) -0.1406(4) 0.5700(3) 0.0158(6) Uani 1 1 d . . .
C16 C 0.2904(4) 0.4592(4) 0.6145(3) 0.0192(7) Uani 1 1 d . . .
H16 H 0.3309 0.5637 0.6126 0.023 Uiso 1 1 calc R . .
C18 C 0.0793(4) 0.3364(4) 0.4230(2) 0.0203(7) Uani 1 1 d . . .
H18A H 0.0745 0.2350 0.3645 0.030 Uiso 1 1 calc R . .
H18B H 0.1322 0.4270 0.4040 0.030 Uiso 1 1 calc R . .
H18C H -0.0278 0.3475 0.4300 0.030 Uiso 1 1 calc R . .
C7 C 0.3694(4) -0.2342(4) 0.4562(3) 0.0197(7) Uani 1 1 d . . .
H7 H 0.4294 -0.3002 0.4158 0.024 Uiso 1 1 calc R . .
C15 C 0.3368(4) 0.3948(4) 0.6993(3) 0.0181(7) Uani 1 1 d . . .
C8 C 0.2202(4) -0.2092(4) 0.4146(2) 0.0162(6) Uani 1 1 d . . .
C5 C 0.5622(4) -0.1166(4) 0.6544(3) 0.0231(7) Uani 1 1 d . . .
H5A H 0.5438 -0.1860 0.6995 0.035 Uiso 1 1 calc R . .
H5B H 0.5944 -0.0036 0.7026 0.035 Uiso 1 1 calc R . .
H5C H 0.6456 -0.1448 0.6151 0.035 Uiso 1 1 calc R . .
C14 C 0.4685(4) 0.4699(4) 0.8035(3) 0.0250(8) Uani 1 1 d . . .
H14A H 0.4432 0.4249 0.8608 0.037 Uiso 1 1 calc R . .
H14B H 0.4788 0.5870 0.8307 0.037 Uiso 1 1 calc R . .
H14C H 0.5680 0.4462 0.7856 0.037 Uiso 1 1 calc R . .
C9 C 0.1200(4) -0.2780(4) 0.2964(2) 0.0225(7) Uani 1 1 d . . .
H9A H 0.0877 -0.1903 0.2738 0.034 Uiso 1 1 calc R . .
H9B H 0.0262 -0.3564 0.2939 0.034 Uiso 1 1 calc R . .
H9C H 0.1818 -0.3313 0.2457 0.034 Uiso 1 1 calc R . .
C4 C 0.1427(5) 0.2493(4) 1.1415(3) 0.0323(9) Uani 1 1 d . . .
H4A H 0.0964 0.3321 1.1861 0.049 Uiso 1 1 calc R . .
H4B H 0.2442 0.2489 1.1848 0.049 Uiso 1 1 calc R . .
H4C H 0.0714 0.1434 1.1210 0.049 Uiso 1 1 calc R . .
C1 C 0.2787(6) -0.2277(5) 1.0356(3) 0.0470(11) Uani 1 1 d . . .
H1A H 0.3736 -0.1541 1.0872 0.070 Uiso 1 1 calc R . .
H1B H 0.2759 -0.3373 1.0375 0.070 Uiso 1 1 calc R . .
H1C H 0.1850 -0.1931 1.0576 0.070 Uiso 1 1 calc R . .
H3 H 0.191(4) 0.294(4) 0.871(3) 0.017(9) Uiso 1 1 d . . .
H2 H 0.280(4) -0.191(5) 0.761(3) 0.033(11) Uiso 1 1 d . . .


_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
Ni2 N5 1.887(2) 2_556 ?
Ni2 N5 1.887(2) . ?
Ni2 N7 1.881(2) . ?
Ni2 N7 1.881(2) 2_556 ?
Ni1 N2 1.852(3) . ?
Ni1 N4 1.888(2) . ?
Ni1 N6 1.885(2) . ?
Ni1 N3 1.849(3) . ?
N2 C3 1.305(4) . ?
N2 H2 0.87(4) . ?
O1 C3 1.353(4) . ?
O1 C1 1.437(4) . ?
N5 N4 1.375(3) . ?
N5 C8 1.344(4) . ?
O2 C2 1.358(4) . ?
O2 C4 1.445(4) . ?
N4 C6 1.334(4) . ?
N7 N6 1.371(3) . ?
N7 C17 1.333(4) . ?
N1 C2 1.325(4) . ?
N1 C3 1.330(4) . ?
N6 C15 1.342(4) . ?
N3 C2 1.301(4) . ?
N3 H3 0.86(3) . ?
C17 C16 1.389(4) . ?
C17 C18 1.496(4) . ?
C6 C7 1.384(4) . ?
C6 C5 1.500(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.390(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.391(4) . ?
C15 C14 1.496(4) . ?
C8 C9 1.498(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ni2 N5 179.999(1) . 2_556 ?
N7 Ni2 N5 90.91(10) . 2_556 ?
N7 Ni2 N5 89.10(10) 2_556 2_556 ?
N7 Ni2 N5 89.10(10) . . ?
N7 Ni2 N5 90.90(10) 2_556 . ?
N7 Ni2 N7 180.0 . 2_556 ?
N2 Ni1 N4 90.92(11) . . ?
N2 Ni1 N6 179.47(12) . . ?
N6 Ni1 N4 88.79(10) . . ?
N3 Ni1 N2 88.98(13) . . ?
N3 Ni1 N4 177.42(12) . . ?
N3 Ni1 N6 91.33(12) . . ?
Ni1 N2 H2 125(2) . . ?
C3 N2 Ni1 128.1(2) . . ?
C3 N2 H2 107(2) . . ?
C3 O1 C1 117.8(3) . . ?
N4 N5 Ni2 120.49(18) . . ?
C8 N5 Ni2 131.3(2) . . ?
C8 N5 N4 107.8(2) . . ?
C2 O2 C4 117.3(3) . . ?
N5 N4 Ni1 118.44(18) . . ?
C6 N4 Ni1 132.8(2) . . ?
C6 N4 N5 108.7(2) . . ?
N6 N7 Ni2 120.69(18) . . ?
C17 N7 Ni2 130.9(2) . . ?
C17 N7 N6 108.4(2) . . ?
C2 N1 C3 117.6(3) . . ?
N7 N6 Ni1 118.79(18) . . ?
C15 N6 Ni1 132.5(2) . . ?
C15 N6 N7 108.5(2) . . ?
Ni1 N3 H3 121(2) . . ?
C2 N3 Ni1 128.4(2) . . ?
C2 N3 H3 110(2) . . ?
N1 C2 O2 117.5(3) . . ?
N3 C2 O2 114.3(3) . . ?
N3 C2 N1 128.2(3) . . ?
N7 C17 C16 108.9(3) . . ?
N7 C17 C18 121.9(3) . . ?
C16 C17 C18 129.2(3) . . ?
N2 C3 O1 114.5(3) . . ?
N2 C3 N1 128.1(3) . . ?
N1 C3 O1 117.4(3) . . ?
N4 C6 C7 108.9(3) . . ?
N4 C6 C5 122.8(3) . . ?
C7 C6 C5 128.3(3) . . ?
C17 C16 H16 127.0 . . ?
C17 C16 C15 105.9(3) . . ?
C15 C16 H16 127.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C7 H7 127.1 . . ?
C6 C7 C8 105.8(3) . . ?
C8 C7 H7 127.1 . . ?
N6 C15 C16 108.3(3) . . ?
N6 C15 C14 122.6(3) . . ?
C16 C15 C14 128.9(3) . . ?
N5 C8 C7 108.8(3) . . ?
N5 C8 C9 122.2(3) . . ?
C7 C8 C9 129.0(3) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 N5 N4 Ni1 10.4(3) . . . . ?
Ni2 N5 N4 C6 -172.86(19) . . . . ?
Ni2 N5 C8 C7 171.9(2) . . . . ?
Ni2 N5 C8 C9 -6.9(5) . . . . ?
Ni2 N7 N6 Ni1 6.6(3) . . . . ?
Ni2 N7 N6 C15 -177.47(19) . . . . ?
Ni2 N7 C17 C16 177.7(2) . . . . ?
Ni2 N7 C17 C18 -2.7(4) . . . . ?
Ni1 N2 C3 O1 -176.9(2) . . . . ?
Ni1 N2 C3 N1 4.6(5) . . . . ?
Ni1 N4 C6 C7 175.8(2) . . . . ?
Ni1 N4 C6 C5 -6.8(5) . . . . ?
Ni1 N6 C15 C16 174.0(2) . . . . ?
Ni1 N6 C15 C14 -1.2(5) . . . . ?
Ni1 N3 C2 O2 -177.1(2) . . . . ?
Ni1 N3 C2 N1 4.0(5) . . . . ?
N2 Ni1 N4 N5 118.1(2) . . . . ?
N2 Ni1 N4 C6 -57.7(3) . . . . ?
N2 Ni1 N6 N7 109(13) . . . . ?
N2 Ni1 N6 C15 -66(13) . . . . ?
N2 Ni1 N3 C2 2.3(3) . . . . ?
N5 Ni2 N5 N4 172(6) 2_556 . . . ?
N5 Ni2 N5 C8 1(6) 2_556 . . . ?
N5 Ni2 N7 N6 121.1(2) 2_556 . . . ?
N5 Ni2 N7 N6 -58.9(2) . . . . ?
N5 Ni2 N7 C17 -57.3(3) 2_556 . . . ?
N5 Ni2 N7 C17 122.7(3) . . . . ?
N5 N4 C6 C7 -0.3(3) . . . . ?
N5 N4 C6 C5 177.1(3) . . . . ?
N4 Ni1 N2 C3 176.4(3) . . . . ?
N4 Ni1 N6 N7 52.7(2) . . . . ?
N4 Ni1 N6 C15 -122.0(3) . . . . ?
N4 Ni1 N3 C2 90(3) . . . . ?
N4 N5 C8 C7 -0.4(3) . . . . ?
N4 N5 C8 C9 -179.2(3) . . . . ?
N4 C6 C7 C8 0.1(3) . . . . ?
N7 Ni2 N5 N4 48.9(2) . . . . ?
N7 Ni2 N5 N4 -131.1(2) 2_556 . . . ?
N7 Ni2 N5 C8 -122.6(3) . . . . ?
N7 Ni2 N5 C8 57.4(3) 2_556 . . . ?
N7 Ni2 N7 N6 -104(14) 2_556 . . . ?
N7 Ni2 N7 C17 78(14) 2_556 . . . ?
N7 N6 C15 C16 -1.2(3) . . . . ?
N7 N6 C15 C14 -176.3(3) . . . . ?
N7 C17 C16 C15 0.1(3) . . . . ?
N6 Ni1 N2 C3 120(13) . . . . ?
N6 Ni1 N4 N5 -62.3(2) . . . . ?
N6 Ni1 N4 C6 121.9(3) . . . . ?
N6 Ni1 N3 C2 -177.3(3) . . . . ?
N6 N7 C17 C16 -0.8(3) . . . . ?
N6 N7 C17 C18 178.8(3) . . . . ?
N3 Ni1 N2 C3 -6.2(3) . . . . ?
N3 Ni1 N4 N5 30(3) . . . . ?
N3 Ni1 N4 C6 -145(2) . . . . ?
N3 Ni1 N6 N7 -124.7(2) . . . . ?
N3 Ni1 N6 C15 60.5(3) . . . . ?
C2 N1 C3 N2 3.0(5) . . . . ?
C2 N1 C3 O1 -175.5(3) . . . . ?
C17 N7 N6 Ni1 -174.65(19) . . . . ?
C17 N7 N6 C15 1.3(3) . . . . ?
C17 C16 C15 N6 0.7(3) . . . . ?
C17 C16 C15 C14 175.4(3) . . . . ?
C3 N1 C2 O2 173.7(3) . . . . ?
C3 N1 C2 N3 -7.4(5) . . . . ?
C6 C7 C8 N5 0.2(3) . . . . ?
C6 C7 C8 C9 178.9(3) . . . . ?
C18 C17 C16 C15 -179.4(3) . . . . ?
C8 N5 N4 Ni1 -176.31(19) . . . . ?
C8 N5 N4 C6 0.4(3) . . . . ?
C5 C6 C7 C8 -177.1(3) . . . . ?
C4 O2 C2 N1 -6.1(4) . . . . ?
C4 O2 C2 N3 174.9(3) . . . . ?
C1 O1 C3 N2 178.9(3) . . . . ?
C1 O1 C3 N1 -2.4(5) . . . . ?

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

data_eva274
_database_code_depnum_ccdc_archive 'CCDC 1440114'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;
_audit_creation_date             2015-12-02
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H30 N10 Ni2 O4'
_chemical_formula_sum            'C18 H30 N10 Ni2 O4'
_chemical_formula_weight         567.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c16 h17 n2 cl1 ni1'
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'
Ni Ni 0.3393 1.1124 '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'

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

_cell_length_a                   8.1705(4)
_cell_length_b                   10.6165(7)
_cell_length_c                   14.8093(8)
_cell_angle_alpha                78.021(5)
_cell_angle_beta                 75.628(5)
_cell_angle_gamma                86.402(5)
_cell_volume                     1217.20(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7020
_cell_measurement_theta_min      3.2400
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tables
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10684
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.57
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.9831
_diffrn_measured_fraction_theta_max 0.9831
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -7.00   23.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -67.00  -40.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777 -178.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -93.00  -66.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777 -178.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -37.00   51.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777   57.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega  -22.00    9.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   88.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152   57.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
  7 omega  -50.00   38.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -57.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega  -39.00   36.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -77.0000   90.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0346081000
_diffrn_orient_matrix_UB_12      0.0632853000
_diffrn_orient_matrix_UB_13      -0.0059967000
_diffrn_orient_matrix_UB_21      0.0576646000
_diffrn_orient_matrix_UB_22      0.0164040000
_diffrn_orient_matrix_UB_23      -0.0450285000
_diffrn_orient_matrix_UB_31      -0.0592404000
_diffrn_orient_matrix_UB_32      -0.0197783000
_diffrn_orient_matrix_UB_33      -0.0219414000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3850
_reflns_number_total             4942
_reflns_odcompleteness_completeness 98.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0265P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0817
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.61700(4) 0.48879(4) 0.22644(3) 0.01508(11) Uani 1 1 d . . .
Ni2 Ni 0.60375(4) 0.19817(4) 0.31794(3) 0.01740(11) Uani 1 1 d . . .
O2 O 0.8747(2) 0.6282(2) -0.04332(14) 0.0220(5) Uani 1 1 d . . .
N3 N 0.7689(3) 0.5354(2) 0.10971(17) 0.0181(6) Uani 1 1 d . . .
H3 H 0.8719 0.5105 0.1070 0.022 Uiso 1 1 calc R . .
N6 N 0.7942(3) 0.4187(2) 0.28299(16) 0.0152(5) Uani 1 1 d . . .
N5 N 0.4592(3) 0.3086(2) 0.38618(17) 0.0172(6) Uani 1 1 d . . .
N4 N 0.4652(3) 0.4382(2) 0.34646(17) 0.0152(5) Uani 1 1 d . . .
N1 N 0.5895(3) 0.6476(2) 0.01504(17) 0.0182(6) Uani 1 1 d . . .
N7 N 0.7865(3) 0.2916(2) 0.32718(17) 0.0171(6) Uani 1 1 d . . .
N10 N 0.7490(3) 0.0936(2) 0.24748(18) 0.0225(6) Uani 1 1 d . . .
H10 H 0.8549 0.1004 0.2438 0.027 Uiso 1 1 calc R . .
N2 N 0.4420(3) 0.5560(2) 0.17211(17) 0.0200(6) Uani 1 1 d . . .
H2 H 0.3419 0.5447 0.2084 0.024 Uiso 1 1 calc R . .
O4 O 0.8437(3) -0.0440(2) 0.14962(17) 0.0359(6) Uani 1 1 d . . .
O1 O 0.3012(2) 0.6588(2) 0.06490(15) 0.0260(5) Uani 1 1 d . . .
N9 N 0.4216(3) 0.1171(2) 0.30201(18) 0.0243(6) Uani 1 1 d . . .
H9 H 0.3234 0.1400 0.3315 0.029 Uiso 1 1 calc R . .
N8 N 0.5569(3) -0.0260(2) 0.2027(2) 0.0264(7) Uani 1 1 d . . .
O3 O 0.2673(3) -0.0066(2) 0.24889(17) 0.0359(6) Uani 1 1 d . . .
C2 C 0.7372(3) 0.6018(3) 0.0311(2) 0.0176(7) Uani 1 1 d . . .
C7 C 0.3046(3) 0.4131(3) 0.4932(2) 0.0208(7) Uani 1 1 d . . .
H7 H 0.2342 0.4308 0.5490 0.025 Uiso 1 1 calc R . .
C16 C 1.0039(3) 0.3794(3) 0.3560(2) 0.0203(7) Uani 1 1 d . . .
H16 H 1.0978 0.3901 0.3784 0.024 Uiso 1 1 calc R . .
C14 C 0.9637(4) 0.6123(3) 0.2644(2) 0.0226(7) Uani 1 1 d . . .
H14A H 1.0317 0.6252 0.2004 0.034 Uiso 1 1 calc R . .
H14B H 1.0239 0.6411 0.3043 0.034 Uiso 1 1 calc R . .
H14C H 0.8599 0.6604 0.2658 0.034 Uiso 1 1 calc R . .
C8 C 0.3613(3) 0.2942(3) 0.4761(2) 0.0188(7) Uani 1 1 d . . .
C6 C 0.3722(3) 0.5025(3) 0.4112(2) 0.0168(7) Uani 1 1 d . . .
C18 C 0.9351(4) 0.1370(3) 0.4301(2) 0.0281(8) Uani 1 1 d . . .
H18A H 0.8286 0.1088 0.4722 0.042 Uiso 1 1 calc R . .
H18B H 1.0157 0.1418 0.4667 0.042 Uiso 1 1 calc R . .
H18C H 0.9750 0.0769 0.3889 0.042 Uiso 1 1 calc R . .
C9 C 0.3362(4) 0.1633(3) 0.5399(2) 0.0265(8) Uani 1 1 d . . .
H9A H 0.3510 0.0985 0.5019 0.040 Uiso 1 1 calc R . .
H9B H 0.2242 0.1583 0.5806 0.040 Uiso 1 1 calc R . .
H9C H 0.4175 0.1495 0.5781 0.040 Uiso 1 1 calc R . .
C10 C 0.4243(4) 0.0297(3) 0.2516(2) 0.0245(8) Uani 1 1 d . . .
C5 C 0.3545(4) 0.6452(3) 0.3918(2) 0.0238(7) Uani 1 1 d . . .
H5A H 0.4508 0.6820 0.3439 0.036 Uiso 1 1 calc R . .
H5B H 0.3478 0.6763 0.4491 0.036 Uiso 1 1 calc R . .
H5C H 0.2537 0.6696 0.3700 0.036 Uiso 1 1 calc R . .
C3 C 0.4519(4) 0.6189(3) 0.0850(2) 0.0188(7) Uani 1 1 d . . .
C12 C 0.7090(4) 0.0108(3) 0.2028(2) 0.0248(8) Uani 1 1 d . . .
C17 C 0.9135(3) 0.2667(3) 0.3717(2) 0.0183(7) Uani 1 1 d . . .
C15 C 0.9254(3) 0.4719(3) 0.3002(2) 0.0163(7) Uani 1 1 d . . .
C4 C 0.8467(4) 0.7041(3) -0.1308(2) 0.0277(8) Uani 1 1 d . . .
H4A H 0.9501 0.7096 -0.1794 0.042 Uiso 1 1 calc R . .
H4B H 0.8093 0.7890 -0.1215 0.042 Uiso 1 1 calc R . .
H4C H 0.7619 0.6642 -0.1499 0.042 Uiso 1 1 calc R . .
C1 C 0.3057(4) 0.7333(3) -0.0291(2) 0.0302(8) Uani 1 1 d . . .
H1A H 0.3710 0.6877 -0.0759 0.045 Uiso 1 1 calc R . .
H1B H 0.3565 0.8150 -0.0364 0.045 Uiso 1 1 calc R . .
H1C H 0.1927 0.7466 -0.0375 0.045 Uiso 1 1 calc R . .
C11 C 0.2642(5) -0.0923(3) 0.1852(3) 0.0424(10) Uani 1 1 d . . .
H11A H 0.3157 -0.0511 0.1211 0.064 Uiso 1 1 calc R . .
H11B H 0.1493 -0.1128 0.1896 0.064 Uiso 1 1 calc R . .
H11C H 0.3255 -0.1700 0.2025 0.064 Uiso 1 1 calc R . .
C13 C 0.8085(5) -0.1274(4) 0.0915(3) 0.0484(11) Uani 1 1 d . . .
H13A H 0.7508 -0.0793 0.0460 0.073 Uiso 1 1 calc R . .
H13B H 0.7386 -0.1969 0.1311 0.073 Uiso 1 1 calc R . .
H13C H 0.9127 -0.1616 0.0586 0.073 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 1.852(2) . ?
Ni1 N6 1.887(2) . ?
Ni1 N4 1.892(2) . ?
Ni1 N2 1.845(2) . ?
Ni2 N5 1.875(3) . ?
Ni2 N7 1.890(2) . ?
Ni2 N10 1.852(3) . ?
Ni2 N9 1.852(2) . ?
O2 C2 1.361(3) . ?
O2 C4 1.439(3) . ?
N3 H3 0.8600 . ?
N3 C2 1.306(3) . ?
N6 N7 1.370(3) . ?
N6 C15 1.343(3) . ?
N5 N4 1.379(3) . ?
N5 C8 1.356(4) . ?
N4 C6 1.344(4) . ?
N1 C2 1.331(3) . ?
N1 C3 1.328(4) . ?
N7 C17 1.347(3) . ?
N10 H10 0.8600 . ?
N10 C12 1.305(4) . ?
N2 H2 0.8600 . ?
N2 C3 1.310(4) . ?
O4 C12 1.360(4) . ?
O4 C13 1.442(4) . ?
O1 C3 1.360(3) . ?
O1 C1 1.444(3) . ?
N9 H9 0.8600 . ?
N9 C10 1.303(4) . ?
N8 C10 1.324(4) . ?
N8 C12 1.326(4) . ?
O3 C10 1.374(3) . ?
O3 C11 1.446(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(4) . ?
C7 C6 1.390(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(4) . ?
C16 C15 1.380(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.499(4) . ?
C8 C9 1.504(4) . ?
C6 C5 1.488(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C17 1.492(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 N6 90.69(10) . . ?
N3 Ni1 N4 178.72(10) . . ?
N6 Ni1 N4 88.16(10) . . ?
N2 Ni1 N3 89.87(10) . . ?
N2 Ni1 N6 179.35(10) . . ?
N2 Ni1 N4 91.28(10) . . ?
N5 Ni2 N7 87.59(10) . . ?
N10 Ni2 N5 178.17(10) . . ?
N10 Ni2 N7 91.54(11) . . ?
N10 Ni2 N9 89.48(12) . . ?
N9 Ni2 N5 91.27(11) . . ?
N9 Ni2 N7 175.67(10) . . ?
C2 O2 C4 117.0(2) . . ?
Ni1 N3 H3 116.3 . . ?
C2 N3 Ni1 127.3(2) . . ?
C2 N3 H3 116.3 . . ?
N7 N6 Ni1 118.35(16) . . ?
C15 N6 Ni1 132.72(19) . . ?
C15 N6 N7 108.4(2) . . ?
N4 N5 Ni2 117.48(18) . . ?
C8 N5 Ni2 134.0(2) . . ?
C8 N5 N4 107.7(3) . . ?
N5 N4 Ni1 116.84(19) . . ?
C6 N4 Ni1 134.0(2) . . ?
C6 N4 N5 108.5(2) . . ?
C3 N1 C2 117.9(2) . . ?
N6 N7 Ni2 116.03(16) . . ?
C17 N7 Ni2 135.8(2) . . ?
C17 N7 N6 108.1(2) . . ?
Ni2 N10 H10 116.3 . . ?
C12 N10 Ni2 127.4(2) . . ?
C12 N10 H10 116.3 . . ?
Ni1 N2 H2 116.1 . . ?
C3 N2 Ni1 127.8(2) . . ?
C3 N2 H2 116.1 . . ?
C12 O4 C13 117.2(3) . . ?
C3 O1 C1 117.1(2) . . ?
Ni2 N9 H9 116.1 . . ?
C10 N9 Ni2 127.9(2) . . ?
C10 N9 H9 116.1 . . ?
C10 N8 C12 117.6(3) . . ?
C10 O3 C11 116.2(3) . . ?
N3 C2 O2 115.0(2) . . ?
N3 C2 N1 128.6(3) . . ?
N1 C2 O2 116.4(3) . . ?
C8 C7 H7 126.5 . . ?
C8 C7 C6 107.0(3) . . ?
C6 C7 H7 126.5 . . ?
C17 C16 H16 127.1 . . ?
C15 C16 H16 127.1 . . ?
C15 C16 C17 105.8(2) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N5 C8 C7 108.7(3) . . ?
N5 C8 C9 120.6(3) . . ?
C7 C8 C9 130.7(3) . . ?
N4 C6 C7 108.1(3) . . ?
N4 C6 C5 122.3(3) . . ?
C7 C6 C5 129.5(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N9 C10 N8 128.5(3) . . ?
N9 C10 O3 114.3(3) . . ?
N8 C10 O3 117.1(3) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C3 O1 116.9(3) . . ?
N2 C3 N1 128.1(3) . . ?
N2 C3 O1 115.0(3) . . ?
N10 C12 O4 114.3(3) . . ?
N10 C12 N8 128.8(3) . . ?
N8 C12 O4 116.9(3) . . ?
N7 C17 C16 108.6(3) . . ?
N7 C17 C18 121.2(3) . . ?
C16 C17 C18 130.1(3) . . ?
N6 C15 C16 109.0(2) . . ?
N6 C15 C14 121.4(2) . . ?
C16 C15 C14 129.5(3) . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N3 C2 O2 176.6(2) . . . . ?
Ni1 N3 C2 N1 -2.5(5) . . . . ?
Ni1 N6 N7 Ni2 4.3(3) . . . . ?
Ni1 N6 N7 C17 -172.74(19) . . . . ?
Ni1 N6 C15 C16 171.2(2) . . . . ?
Ni1 N6 C15 C14 -6.2(4) . . . . ?
Ni1 N4 C6 C7 -170.65(19) . . . . ?
Ni1 N4 C6 C5 8.7(4) . . . . ?
Ni1 N2 C3 N1 0.9(5) . . . . ?
Ni1 N2 C3 O1 -179.18(19) . . . . ?
Ni2 N5 N4 Ni1 0.9(2) . . . . ?
Ni2 N5 N4 C6 -171.16(18) . . . . ?
Ni2 N5 C8 C7 169.6(2) . . . . ?
Ni2 N5 C8 C9 -8.2(4) . . . . ?
Ni2 N7 C17 C16 -176.2(2) . . . . ?
Ni2 N7 C17 C18 1.3(5) . . . . ?
Ni2 N10 C12 O4 174.28(19) . . . . ?
Ni2 N10 C12 N8 -5.9(5) . . . . ?
Ni2 N9 C10 N8 3.0(5) . . . . ?
Ni2 N9 C10 O3 -176.14(18) . . . . ?
N3 Ni1 N6 N7 -122.2(2) . . . . ?
N3 Ni1 N6 C15 67.1(3) . . . . ?
N3 Ni1 N4 N5 -34(5) . . . . ?
N3 Ni1 N4 C6 135(5) . . . . ?
N3 Ni1 N2 C3 -5.0(3) . . . . ?
N6 Ni1 N3 C2 -174.6(3) . . . . ?
N6 Ni1 N4 N5 -60.10(19) . . . . ?
N6 Ni1 N4 C6 109.4(3) . . . . ?
N6 Ni1 N2 C3 -155(11) . . . . ?
N6 N7 C17 C16 0.0(3) . . . . ?
N6 N7 C17 C18 177.5(3) . . . . ?
N5 Ni2 N7 N6 -63.3(2) . . . . ?
N5 Ni2 N7 C17 112.6(3) . . . . ?
N5 Ni2 N10 C12 -109(3) . . . . ?
N5 Ni2 N9 C10 174.0(3) . . . . ?
N5 N4 C6 C7 -0.5(3) . . . . ?
N5 N4 C6 C5 178.8(2) . . . . ?
N4 Ni1 N3 C2 160(5) . . . . ?
N4 Ni1 N6 N7 57.2(2) . . . . ?
N4 Ni1 N6 C15 -113.4(3) . . . . ?
N4 Ni1 N2 C3 175.5(3) . . . . ?
N4 N5 C8 C7 0.5(3) . . . . ?
N4 N5 C8 C9 -177.3(2) . . . . ?
N7 Ni2 N5 N4 60.41(18) . . . . ?
N7 Ni2 N5 C8 -107.9(3) . . . . ?
N7 Ni2 N10 C12 -170.2(3) . . . . ?
N7 Ni2 N9 C10 99.3(16) . . . . ?
N7 N6 C15 C16 -0.1(3) . . . . ?
N7 N6 C15 C14 -177.6(3) . . . . ?
N10 Ni2 N5 N4 -1(3) . . . . ?
N10 Ni2 N5 C8 -170(3) . . . . ?
N10 Ni2 N7 N6 115.0(2) . . . . ?
N10 Ni2 N7 C17 -69.0(3) . . . . ?
N10 Ni2 N9 C10 -4.4(3) . . . . ?
N2 Ni1 N3 C2 5.7(3) . . . . ?
N2 Ni1 N6 N7 28(11) . . . . ?
N2 Ni1 N6 C15 -143(11) . . . . ?
N2 Ni1 N4 N5 119.58(19) . . . . ?
N2 Ni1 N4 C6 -70.9(3) . . . . ?
N9 Ni2 N5 N4 -115.41(19) . . . . ?
N9 Ni2 N5 C8 76.3(3) . . . . ?
N9 Ni2 N7 N6 11.4(17) . . . . ?
N9 Ni2 N7 C17 -172.6(15) . . . . ?
N9 Ni2 N10 C12 5.6(3) . . . . ?
C2 N1 C3 N2 4.5(5) . . . . ?
C2 N1 C3 O1 -175.4(3) . . . . ?
C8 N5 N4 Ni1 172.11(17) . . . . ?
C8 N5 N4 C6 0.0(3) . . . . ?
C8 C7 C6 N4 0.8(3) . . . . ?
C8 C7 C6 C5 -178.5(3) . . . . ?
C6 C7 C8 N5 -0.8(3) . . . . ?
C6 C7 C8 C9 176.7(3) . . . . ?
C10 N8 C12 N10 2.4(5) . . . . ?
C10 N8 C12 O4 -177.8(3) . . . . ?
C3 N1 C2 O2 177.2(3) . . . . ?
C3 N1 C2 N3 -3.7(5) . . . . ?
C12 N8 C10 N9 -0.9(5) . . . . ?
C12 N8 C10 O3 178.2(3) . . . . ?
C17 C16 C15 N6 0.1(3) . . . . ?
C17 C16 C15 C14 177.3(3) . . . . ?
C15 N6 N7 Ni2 177.08(19) . . . . ?
C15 N6 N7 C17 0.0(3) . . . . ?
C15 C16 C17 N7 -0.1(3) . . . . ?
C15 C16 C17 C18 -177.2(3) . . . . ?
C4 O2 C2 N3 -178.4(3) . . . . ?
C4 O2 C2 N1 0.8(4) . . . . ?
C1 O1 C3 N1 -2.6(4) . . . . ?
C1 O1 C3 N2 177.4(3) . . . . ?
C11 O3 C10 N9 173.2(3) . . . . ?
C11 O3 C10 N8 -6.0(4) . . . . ?
C13 O4 C12 N10 -174.5(3) . . . . ?
C13 O4 C12 N8 5.7(4) . . . . ?

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

data_eva_717
_database_code_depnum_ccdc_archive 'CCDC 1440621'
_audit_update_record             
;
2015-12-04 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;
_audit_creation_date             2015-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H38 N10 Ni2 O4)'
_chemical_formula_sum            'C76 H76 N20 Ni4 O8'
_chemical_formula_weight         1632.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         '2(C38 H38 N10 Ni2 O4)'
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'
Ni Ni -3.0029 0.5091 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.83295(18)
_cell_length_b                   39.2516(5)
_cell_length_c                   16.3620(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.3458(14)
_cell_angle_gamma                90
_cell_volume                     7498.68(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22589
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0250
_cell_measurement_theta_min      3.5270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            14876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.495
_diffrn_reflns_theta_min         3.545
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   23.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  -90.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega -113.00  -39.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787 -178.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega -116.00  -22.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   58.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787 -178.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega  146.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega   73.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   93.00  119.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -49.0000   15.6305 60

#__ type_ start__ end____ width___ exp.time_
  9 omega   85.00  120.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
 10 omega   42.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
 11 omega  123.00  162.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   74.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega   47.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   74.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
 16 omega   62.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 17 omega   31.00   57.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   30.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -90.0000 40

#__ type_ start__ end____ width___ exp.time_
 19 omega   46.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   77.00  113.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
 21 omega   37.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -22.0000   85.8885 52

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 47

#__ type_ start__ end____ width___ exp.time_
 23 omega  103.00  132.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 24 omega  108.00  134.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega  137.00  164.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega   90.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 27 omega   62.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega  124.00  150.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   32.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -17.0000 -101.0673 51

#__ type_ start__ end____ width___ exp.time_
 30 omega  143.00  173.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 31 omega  108.00  135.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 32 omega   72.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega  111.00  136.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 34 omega   57.00   82.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 35 omega  -48.00  -22.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega   11.00   36.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 37 omega -114.00  -86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 38 omega  -78.00  -15.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000  -30.0000 63

#__ type_ start__ end____ width___ exp.time_
 39 omega  -67.00  -41.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega   55.00  126.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787 -178.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
 41 omega   87.00  113.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 42 omega   38.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
 43 omega   71.00   97.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -57.0000   64.3313 26

#__ type_ start__ end____ width___ exp.time_
 44 omega  125.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
 45 omega   97.00  124.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 46 omega  130.00  157.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 47 omega   84.00  123.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   30.0000 39

#__ type_ start__ end____ width___ exp.time_
 48 omega  103.00  129.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 49 omega   40.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 50 omega   74.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 51 omega   47.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
 52 omega   60.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 53 omega   33.00   62.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
 54 omega   79.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 55 omega  106.00  132.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 56 omega   91.00  149.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 57 omega   86.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 58 omega   86.00  112.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 59 omega  147.00  173.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 60 omega   83.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   90.0000 38

#__ type_ start__ end____ width___ exp.time_
 61 omega  123.00  149.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 62 omega   62.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 63 omega   92.00  133.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 64 omega   87.00  112.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 65 omega  105.00  148.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
 66 omega  144.00  172.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
 67 omega   97.00  129.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -60.0000 32
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0885369000
_diffrn_orient_matrix_UB_12      0.0249094000
_diffrn_orient_matrix_UB_13      0.0465271000
_diffrn_orient_matrix_UB_21      0.0025042000
_diffrn_orient_matrix_UB_22      0.0197289000
_diffrn_orient_matrix_UB_23      -0.0810764000
_diffrn_orient_matrix_UB_31      -0.0977305000
_diffrn_orient_matrix_UB_32      0.0230632000
_diffrn_orient_matrix_UB_33      0.0191552000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11882
_reflns_number_total             14876
_reflns_odcompleteness_completeness 94.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         14876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+3.0578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N9(H9), N10(H10), C7(H7), C16(H16), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), N2A(H2A), N3A(H3A), N9A(H9A), N10A(H10A),
 C7A(H7A), C16A(H16A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A),
 C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A),
 C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C),
 C1A(H1AA,H1AB,H1AC), C4A(H4AA,H4AB,H4AC), C11A(H11D,H11E,H11F), C13A(H13D,H13E,
 H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.46211(3) 0.68537(2) 0.35527(3) 0.02281(10) Uani 1 1 d . . . . .
Ni2 Ni 0.70444(3) 0.71309(2) 0.34503(2) 0.01973(9) Uani 1 1 d . . . . .
O1 O 0.40951(19) 0.58751(5) 0.41528(14) 0.0423(5) Uani 1 1 d . . . . .
O2 O 0.33470(19) 0.67969(5) 0.56949(12) 0.0387(5) Uani 1 1 d . . . . .
O3 O 0.98181(16) 0.65179(5) 0.37396(13) 0.0375(4) Uani 1 1 d . . . . .
O4 O 0.9105(2) 0.73323(6) 0.56262(13) 0.0459(5) Uani 1 1 d . . . . .
N1 N 0.3742(2) 0.63403(6) 0.49144(15) 0.0331(5) Uani 1 1 d . . . . .
N2 N 0.45216(19) 0.63855(5) 0.36765(15) 0.0309(5) Uani 1 1 d . . . . .
H2 H 0.4771 0.6264 0.3306 0.037 Uiso 1 1 calc R . . . .
N3 N 0.41000(19) 0.69096(5) 0.45471(13) 0.0284(4) Uani 1 1 d . . . . .
H3 H 0.4085 0.7116 0.4721 0.034 Uiso 1 1 calc R . . . .
N4 N 0.51781(17) 0.67958(5) 0.25355(13) 0.0252(4) Uani 1 1 d . . . . .
N5 N 0.62058(17) 0.69381(5) 0.24592(12) 0.0231(4) Uani 1 1 d . . . . .
N6 N 0.47710(16) 0.73349(5) 0.34728(12) 0.0217(4) Uani 1 1 d . . . . .
N7 N 0.58611(17) 0.74560(5) 0.34993(12) 0.0218(4) Uani 1 1 d . . . . .
N8 N 0.94152(19) 0.69112(6) 0.47024(14) 0.0313(5) Uani 1 1 d . . . . .
N9 N 0.82140(17) 0.68237(5) 0.34108(12) 0.0246(4) Uani 1 1 d . . . . .
H9 H 0.8155 0.6703 0.2967 0.030 Uiso 1 1 calc R . . . .
N10 N 0.78161(18) 0.72830(5) 0.44575(12) 0.0249(4) Uani 1 1 d . . . . .
H10 H 0.7510 0.7453 0.4669 0.030 Uiso 1 1 calc R . . . .
C1 C 0.3613(4) 0.56799(8) 0.4761(2) 0.0574(10) Uani 1 1 d . . . . .
H1A H 0.3689 0.5441 0.4654 0.086 Uiso 1 1 calc GR . . . .
H1B H 0.2817 0.5736 0.4727 0.086 Uiso 1 1 calc GR . . . .
H1C H 0.4012 0.5733 0.5304 0.086 Uiso 1 1 calc GR . . . .
C2 C 0.3750(2) 0.66784(7) 0.50244(16) 0.0298(5) Uani 1 1 d . . . . .
C3 C 0.4123(2) 0.62177(6) 0.42519(18) 0.0314(6) Uani 1 1 d . . . . .
C4 C 0.2930(3) 0.65524(8) 0.62277(18) 0.0426(7) Uani 1 1 d . . . . .
H4A H 0.2345 0.6416 0.5910 0.064 Uiso 1 1 calc GR . . . .
H4B H 0.2618 0.6670 0.6655 0.064 Uiso 1 1 calc GR . . . .
H4C H 0.3550 0.6409 0.6474 0.064 Uiso 1 1 calc GR . . . .
C5 C 0.3746(2) 0.64066(7) 0.17625(17) 0.0327(6) Uani 1 1 d . . . . .
C6 C 0.4840(2) 0.65983(6) 0.18611(16) 0.0296(5) Uani 1 1 d . . . . .
C7 C 0.5655(2) 0.66115(6) 0.13464(16) 0.0306(5) Uani 1 1 d . . . . .
H7 H 0.5638 0.6499 0.0845 0.037 Uiso 1 1 calc R . . . .
C8 C 0.6506(2) 0.68287(6) 0.17351(15) 0.0258(5) Uani 1 1 d . . . . .
C9 C 0.7569(2) 0.69355(6) 0.14522(14) 0.0262(5) Uani 1 1 d . . . . .
C10 C 0.9122(2) 0.67638(6) 0.39656(16) 0.0274(5) Uani 1 1 d . . . . .
C11 C 1.0897(3) 0.64612(9) 0.4271(2) 0.0499(8) Uani 1 1 d . . . . .
H11A H 1.1360 0.6311 0.4002 0.075 Uiso 1 1 calc GR . . . .
H11B H 1.0764 0.6361 0.4782 0.075 Uiso 1 1 calc GR . . . .
H11C H 1.1288 0.6675 0.4385 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.8767(2) 0.71665(7) 0.48939(15) 0.0285(5) Uani 1 1 d . . . . .
C13 C 1.0248(3) 0.72606(10) 0.6062(2) 0.0579(10) Uani 1 1 d . . . . .
H13A H 1.0799 0.7311 0.5707 0.087 Uiso 1 1 calc GR . . . .
H13B H 1.0302 0.7024 0.6215 0.087 Uiso 1 1 calc GR . . . .
H13C H 1.0401 0.7399 0.6551 0.087 Uiso 1 1 calc GR . . . .
C14 C 0.2846(2) 0.75601(6) 0.36098(15) 0.0246(5) Uani 1 1 d . . . . .
C15 C 0.4082(2) 0.75953(6) 0.36046(14) 0.0231(4) Uani 1 1 d . . . . .
C16 C 0.4735(2) 0.78906(6) 0.37265(16) 0.0259(5) Uani 1 1 d . . . . .
H16 H 0.4481 0.8108 0.3832 0.031 Uiso 1 1 calc R . . . .
C17 C 0.5843(2) 0.77942(6) 0.36584(14) 0.0235(5) Uani 1 1 d . . . . .
C18 C 0.6864(2) 0.80163(6) 0.37602(15) 0.0240(5) Uani 1 1 d . . . . .
C19 C 0.6958(2) 0.82797(6) 0.43454(16) 0.0289(5) Uani 1 1 d . . . . .
H19 H 0.6382 0.8311 0.4663 0.035 Uiso 1 1 calc R . . . .
C20 C 0.7902(2) 0.84948(6) 0.44566(16) 0.0308(5) Uani 1 1 d . . . . .
H20 H 0.7954 0.8669 0.4845 0.037 Uiso 1 1 calc R . . . .
C21 C 0.8768(2) 0.84496(6) 0.39891(16) 0.0283(5) Uani 1 1 d . . . . .
H21 H 0.9404 0.8592 0.4067 0.034 Uiso 1 1 calc R . . . .
C22 C 0.8684(2) 0.81903(6) 0.34027(17) 0.0301(5) Uani 1 1 d . . . . .
H22 H 0.9261 0.8160 0.3086 0.036 Uiso 1 1 calc R . . . .
C23 C 0.7734(2) 0.79752(6) 0.32902(16) 0.0268(5) Uani 1 1 d . . . . .
H23 H 0.7681 0.7803 0.2897 0.032 Uiso 1 1 calc R . . . .
C24 C 0.7971(2) 0.72713(6) 0.15504(16) 0.0299(5) Uani 1 1 d . . . . .
H24 H 0.7558 0.7431 0.1801 0.036 Uiso 1 1 calc R . . . .
C25 C 0.8975(2) 0.73688(7) 0.12801(17) 0.0327(5) Uani 1 1 d . . . . .
H25 H 0.9228 0.7593 0.1346 0.039 Uiso 1 1 calc R . . . .
C26 C 0.9601(3) 0.71307(7) 0.09105(17) 0.0359(6) Uani 1 1 d . . . . .
H26 H 1.0280 0.7194 0.0735 0.043 Uiso 1 1 calc R . . . .
C27 C 0.9205(3) 0.67975(7) 0.08049(17) 0.0393(6) Uani 1 1 d . . . . .
H27 H 0.9620 0.6639 0.0554 0.047 Uiso 1 1 calc R . . . .
C28 C 0.8202(3) 0.66999(6) 0.10684(16) 0.0328(6) Uani 1 1 d . . . . .
H28 H 0.7945 0.6477 0.0991 0.039 Uiso 1 1 calc R . . . .
C29 C 0.3697(2) 0.60654(6) 0.15433(15) 0.0279(5) Uani 1 1 d . . . . .
H29 H 0.4350 0.5958 0.1422 0.034 Uiso 1 1 calc R . . . .
C30 C 0.2686(2) 0.58815(7) 0.15027(17) 0.0336(6) Uani 1 1 d . . . . .
H30 H 0.2663 0.5654 0.1339 0.040 Uiso 1 1 calc R . . . .
C31 C 0.1724(3) 0.60324(9) 0.1702(2) 0.0457(8) Uani 1 1 d . . . . .
H31 H 0.1061 0.5906 0.1710 0.055 Uiso 1 1 calc R . . . .
C32 C 0.1751(3) 0.63756(12) 0.1892(3) 0.0827(18) Uani 1 1 d . . . . .
H32 H 0.1097 0.6482 0.2016 0.099 Uiso 1 1 calc R . . . .
C33 C 0.2755(3) 0.65629(10) 0.1900(3) 0.0747(16) Uani 1 1 d . . . . .
H33 H 0.2753 0.6796 0.2000 0.090 Uiso 1 1 calc R . . . .
C34 C 0.2298(2) 0.77708(8) 0.41043(19) 0.0373(6) Uani 1 1 d . . . . .
H34 H 0.2718 0.7933 0.4438 0.045 Uiso 1 1 calc R . . . .
C35 C 0.1132(3) 0.77418(9) 0.4105(2) 0.0437(7) Uani 1 1 d . . . . .
H35 H 0.0777 0.7884 0.4440 0.052 Uiso 1 1 calc R . . . .
C36 C 0.0491(2) 0.75011(7) 0.36082(18) 0.0354(6) Uani 1 1 d . . . . .
H36 H -0.0293 0.7484 0.3605 0.043 Uiso 1 1 calc R . . . .
C37 C 0.1025(2) 0.72887(7) 0.3120(2) 0.0383(6) Uani 1 1 d . . . . .
H37 H 0.0603 0.7125 0.2791 0.046 Uiso 1 1 calc R . . . .
C38 C 0.2191(2) 0.73187(7) 0.31197(18) 0.0350(6) Uani 1 1 d . . . . .
H38 H 0.2543 0.7175 0.2786 0.042 Uiso 1 1 calc R . . . .
Ni1A Ni 0.57297(3) 0.58356(2) 0.73313(2) 0.02157(9) Uani 1 1 d . . . . .
Ni2A Ni 0.34216(3) 0.55723(2) 0.75271(2) 0.02058(9) Uani 1 1 d . . . . .
O1A O 0.7001(2) 0.59731(6) 0.52228(13) 0.0468(6) Uani 1 1 d . . . . .
O2A O 0.60721(18) 0.68367(5) 0.68754(13) 0.0371(4) Uani 1 1 d . . . . .
O3A O 0.10630(18) 0.53785(6) 0.55033(13) 0.0406(5) Uani 1 1 d . . . . .
O4A O 0.08593(16) 0.62665(5) 0.72874(11) 0.0317(4) Uani 1 1 d . . . . .
N1A N 0.6565(2) 0.63985(6) 0.60765(13) 0.0300(5) Uani 1 1 d . . . . .
N2A N 0.6174(2) 0.58159(5) 0.63071(13) 0.0290(4) Uani 1 1 d . . . . .
H2A H 0.6126 0.5620 0.6069 0.035 Uiso 1 1 calc R . . . .
N3A N 0.57180(19) 0.63063(5) 0.72669(14) 0.0287(4) Uani 1 1 d . . . . .
H3A H 0.5409 0.6411 0.7635 0.034 Uiso 1 1 calc R . . . .
N4A N 0.56003(17) 0.53526(5) 0.73680(12) 0.0216(4) Uani 1 1 d . . . . .
N5A N 0.45374(17) 0.52303(5) 0.74420(12) 0.0222(4) Uani 1 1 d . . . . .
N6A N 0.53939(16) 0.58468(5) 0.84285(12) 0.0202(4) Uani 1 1 d . . . . .
N7A N 0.43651(16) 0.57128(5) 0.85264(12) 0.0209(4) Uani 1 1 d . . . . .
N8A N 0.10057(18) 0.58251(6) 0.63905(13) 0.0284(4) Uani 1 1 d . . . . .
N9A N 0.25307(18) 0.54251(5) 0.65612(13) 0.0267(4) Uani 1 1 d . . . . .
H9A H 0.2787 0.5252 0.6327 0.032 Uiso 1 1 calc R . . . .
N10A N 0.24060(17) 0.59291(5) 0.75803(13) 0.0238(4) Uani 1 1 d . . . . .
H10A H 0.2582 0.6069 0.7985 0.029 Uiso 1 1 calc R . . . .
C1A C 0.7447(3) 0.62376(8) 0.47581(18) 0.0447(7) Uani 1 1 d . . . . .
H1AA H 0.7784 0.6138 0.4319 0.067 Uiso 1 1 calc GR . . . .
H1AB H 0.8018 0.6365 0.5117 0.067 Uiso 1 1 calc GR . . . .
H1AC H 0.6836 0.6387 0.4527 0.067 Uiso 1 1 calc GR . . . .
C2A C 0.6124(2) 0.64990(6) 0.67277(16) 0.0286(5) Uani 1 1 d . . . . .
C3A C 0.6556(2) 0.60664(7) 0.58992(15) 0.0314(5) Uani 1 1 d . . . . .
C4A C 0.6573(3) 0.70591(7) 0.6333(2) 0.0418(7) Uani 1 1 d . . . . .
H4AA H 0.6181 0.7031 0.5775 0.063 Uiso 1 1 calc GR . . . .
H4AB H 0.7368 0.7003 0.6358 0.063 Uiso 1 1 calc GR . . . .
H4AC H 0.6505 0.7291 0.6504 0.063 Uiso 1 1 calc GR . . . .
C5A C 0.7530(2) 0.51166(6) 0.72786(14) 0.0236(5) Uani 1 1 d . . . . .
C6A C 0.6294(2) 0.50846(6) 0.72826(14) 0.0233(4) Uani 1 1 d . . . . .
C7A C 0.5666(2) 0.47857(6) 0.72948(16) 0.0265(5) Uani 1 1 d . . . . .
H7A H 0.5924 0.4564 0.7240 0.032 Uiso 1 1 calc R . . . .
C8A C 0.4576(2) 0.48858(6) 0.74051(14) 0.0232(5) Uani 1 1 d . . . . .
C9A C 0.3618(2) 0.46601(6) 0.75225(15) 0.0256(5) Uani 1 1 d . . . . .
C10A C 0.1555(2) 0.55510(7) 0.61846(15) 0.0292(5) Uani 1 1 d . . . . .
C11A C -0.0068(3) 0.54867(10) 0.5116(2) 0.0548(9) Uani 1 1 d . . . . .
H11D H -0.0356 0.5332 0.4676 0.082 Uiso 1 1 calc GR . . . .
H11E H -0.0025 0.5712 0.4896 0.082 Uiso 1 1 calc GR . . . .
H11F H -0.0572 0.5487 0.5520 0.082 Uiso 1 1 calc GR . . . .
C12A C 0.1451(2) 0.59928(6) 0.70737(15) 0.0251(5) Uani 1 1 d . . . . .
C13A C -0.0219(3) 0.63416(8) 0.67703(19) 0.0414(7) Uani 1 1 d . . . . .
H13D H -0.0090 0.6391 0.6218 0.062 Uiso 1 1 calc GR . . . .
H13E H -0.0564 0.6535 0.6989 0.062 Uiso 1 1 calc GR . . . .
H13F H -0.0719 0.6149 0.6760 0.062 Uiso 1 1 calc GR . . . .
C14A C 0.7302(2) 0.59511(6) 0.93096(15) 0.0227(4) Uani 1 1 d . . . . .
C15A C 0.6070(2) 0.58650(5) 0.91811(14) 0.0205(4) Uani 1 1 d . . . . .
C16A C 0.5448(2) 0.57437(6) 0.97742(14) 0.0215(4) Uani 1 1 d . . . . .
H16A H 0.5692 0.5731 1.0343 0.026 Uiso 1 1 calc R . . . .
C17A C 0.43870(19) 0.56449(5) 0.93415(14) 0.0199(4) Uani 1 1 d . . . . .
C18A C 0.3466(2) 0.54571(6) 0.96631(14) 0.0209(4) Uani 1 1 d . . . . .
C19A C 0.3791(2) 0.52205(6) 1.03013(14) 0.0224(4) Uani 1 1 d . . . . .
H19A H 0.4561 0.5193 1.0521 0.027 Uiso 1 1 calc R . . . .
C20A C 0.2977(2) 0.50276(6) 1.06062(15) 0.0257(5) Uani 1 1 d . . . . .
H20A H 0.3202 0.4871 1.1027 0.031 Uiso 1 1 calc R . . . .
C21A C 0.1822(2) 0.50670(6) 1.02876(16) 0.0284(5) Uani 1 1 d . . . . .
H21A H 0.1273 0.4938 1.0494 0.034 Uiso 1 1 calc R . . . .
C22A C 0.1495(2) 0.53009(7) 0.96586(17) 0.0290(5) Uani 1 1 d . . . . .
H22A H 0.0723 0.5328 0.9443 0.035 Uiso 1 1 calc R . . . .
C23A C 0.2311(2) 0.54957(6) 0.93476(15) 0.0251(5) Uani 1 1 d . . . . .
H23A H 0.2082 0.5652 0.8927 0.030 Uiso 1 1 calc R . . . .
C24A C 0.2759(2) 0.47627(6) 0.79638(16) 0.0272(5) Uani 1 1 d . . . . .
H24A H 0.2769 0.4982 0.8180 0.033 Uiso 1 1 calc R . . . .
C25A C 0.1888(2) 0.45383(7) 0.80809(17) 0.0318(5) Uani 1 1 d . . . . .
H25A H 0.1313 0.4610 0.8368 0.038 Uiso 1 1 calc R . . . .
C26A C 0.1871(2) 0.42088(7) 0.77718(18) 0.0360(6) Uani 1 1 d . . . . .
H26A H 0.1284 0.4061 0.7848 0.043 Uiso 1 1 calc R . . . .
C27A C 0.2729(3) 0.41011(7) 0.73498(18) 0.0378(6) Uani 1 1 d . . . . .
H27A H 0.2736 0.3878 0.7159 0.045 Uiso 1 1 calc R . . . .
C28A C 0.3586(2) 0.43291(7) 0.72116(18) 0.0335(6) Uani 1 1 d . . . . .
H28A H 0.4143 0.4259 0.6908 0.040 Uiso 1 1 calc R . . . .
C29A C 0.8121(2) 0.48473(7) 0.69795(17) 0.0330(6) Uani 1 1 d . . . . .
H29A H 0.7722 0.4656 0.6755 0.040 Uiso 1 1 calc R . . . .
C30A C 0.9303(2) 0.48643(8) 0.70166(19) 0.0385(6) Uani 1 1 d . . . . .
H30A H 0.9689 0.4684 0.6818 0.046 Uiso 1 1 calc R . . . .
C31A C 0.9910(2) 0.51488(8) 0.73477(19) 0.0371(6) Uani 1 1 d . . . . .
H31A H 1.0700 0.5160 0.7370 0.045 Uiso 1 1 calc R . . . .
C32A C 0.9327(2) 0.54158(7) 0.76441(18) 0.0324(5) Uani 1 1 d . . . . .
H32A H 0.9728 0.5608 0.7864 0.039 Uiso 1 1 calc R . . . .
C33A C 0.8150(2) 0.53995(6) 0.76156(16) 0.0284(5) Uani 1 1 d . . . . .
H33A H 0.7771 0.5579 0.7823 0.034 Uiso 1 1 calc R . . . .
C34A C 0.8004(2) 0.57983(6) 0.99790(16) 0.0258(5) Uani 1 1 d . . . . .
H34A H 0.7673 0.5665 1.0345 0.031 Uiso 1 1 calc R . . . .
C35A C 0.9181(2) 0.58411(7) 1.01097(18) 0.0324(5) Uani 1 1 d . . . . .
H35A H 0.9628 0.5739 1.0565 0.039 Uiso 1 1 calc R . . . .
C36A C 0.9696(2) 0.60340(6) 0.95680(18) 0.0314(5) Uani 1 1 d . . . . .
H36A H 1.0488 0.6058 0.9648 0.038 Uiso 1 1 calc R . . . .
C37A C 0.9015(2) 0.61918(6) 0.88997(17) 0.0303(5) Uani 1 1 d . . . . .
H37A H 0.9355 0.6323 0.8533 0.036 Uiso 1 1 calc R . . . .
C38A C 0.7828(2) 0.61546(6) 0.87775(16) 0.0271(5) Uani 1 1 d . . . . .
H38A H 0.7381 0.6266 0.8338 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 1.855(2) . ?
Ni1 N3 1.844(2) . ?
Ni1 N4 1.901(2) . ?
Ni1 N6 1.9033(19) . ?
Ni2 N5 1.9142(19) . ?
Ni2 N7 1.906(2) . ?
Ni2 N9 1.845(2) . ?
Ni2 N10 1.849(2) . ?
O1 C1 1.444(4) . ?
O1 C3 1.354(3) . ?
O2 C2 1.348(4) . ?
O2 C4 1.437(3) . ?
O3 C10 1.359(3) . ?
O3 C11 1.441(3) . ?
O4 C12 1.365(3) . ?
O4 C13 1.450(4) . ?
N1 C2 1.339(4) . ?
N1 C3 1.330(4) . ?
N2 H2 0.8600 . ?
N2 C3 1.299(4) . ?
N3 H3 0.8600 . ?
N3 C2 1.307(3) . ?
N4 N5 1.362(3) . ?
N4 C6 1.355(3) . ?
N5 C8 1.360(3) . ?
N6 N7 1.369(3) . ?
N6 C15 1.347(3) . ?
N7 C17 1.354(3) . ?
N8 C10 1.331(4) . ?
N8 C12 1.330(4) . ?
N9 H9 0.8600 . ?
N9 C10 1.310(3) . ?
N10 H10 0.8600 . ?
N10 C12 1.313(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.483(4) . ?
C5 C29 1.385(3) . ?
C5 C33 1.374(5) . ?
C6 C7 1.380(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(3) . ?
C8 C9 1.470(4) . ?
C9 C24 1.402(4) . ?
C9 C28 1.401(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.471(3) . ?
C14 C34 1.389(4) . ?
C14 C38 1.393(4) . ?
C15 C16 1.389(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(4) . ?
C17 C18 1.477(3) . ?
C18 C19 1.401(3) . ?
C18 C23 1.390(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.389(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.370(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.396(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.384(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.377(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(4) . ?
C38 H38 0.9300 . ?
Ni1A Ni2A 2.9857(6) . ?
Ni1A N2A 1.838(2) . ?
Ni1A N3A 1.851(2) . ?
Ni1A N4A 1.904(2) . ?
Ni1A N6A 1.901(2) . ?
Ni2A N5A 1.904(2) . ?
Ni2A N7A 1.906(2) . ?
Ni2A N9A 1.844(2) . ?
Ni2A N10A 1.857(2) . ?
O1A C1A 1.437(3) . ?
O1A C3A 1.351(3) . ?
O2A C2A 1.351(3) . ?
O2A C4A 1.440(3) . ?
O3A C10A 1.353(3) . ?
O3A C11A 1.448(4) . ?
O4A C12A 1.359(3) . ?
O4A C13A 1.442(3) . ?
N1A C2A 1.321(4) . ?
N1A C3A 1.335(4) . ?
N2A H2A 0.8600 . ?
N2A C3A 1.310(3) . ?
N3A H3A 0.8600 . ?
N3A C2A 1.311(3) . ?
N4A N5A 1.370(3) . ?
N4A C6A 1.356(3) . ?
N5A C8A 1.355(3) . ?
N6A N7A 1.359(3) . ?
N6A C15A 1.357(3) . ?
N7A C17A 1.356(3) . ?
N8A C10A 1.329(4) . ?
N8A C12A 1.330(3) . ?
N9A H9A 0.8600 . ?
N9A C10A 1.313(3) . ?
N10A H10A 0.8600 . ?
N10A C12A 1.312(3) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A C6A 1.468(3) . ?
C5A C29A 1.399(4) . ?
C5A C33A 1.395(4) . ?
C6A C7A 1.391(3) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.389(4) . ?
C8A C9A 1.475(3) . ?
C9A C24A 1.398(4) . ?
C9A C28A 1.394(4) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A C15A 1.478(3) . ?
C14A C34A 1.398(3) . ?
C14A C38A 1.400(3) . ?
C15A C16A 1.393(3) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.393(3) . ?
C17A C18A 1.481(3) . ?
C18A C19A 1.404(3) . ?
C18A C23A 1.389(3) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.381(3) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.390(4) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.387(4) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.391(4) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
C24A C25A 1.393(4) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.388(4) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.384(4) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.398(4) . ?
C28A H28A 0.9300 . ?
C29A H29A 0.9300 . ?
C29A C30A 1.391(4) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.390(4) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.385(4) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.387(4) . ?
C33A H33A 0.9300 . ?
C34A H34A 0.9300 . ?
C34A C35A 1.385(4) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.380(4) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.394(4) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.394(4) . ?
C38A H38A 0.9300 . ?

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
N2 Ni1 N4 90.82(10) . . ?
N2 Ni1 N6 177.35(9) . . ?
N3 Ni1 N2 89.14(10) . . ?
N3 Ni1 N4 179.25(10) . . ?
N3 Ni1 N6 89.48(9) . . ?
N4 Ni1 N6 90.53(9) . . ?
N7 Ni2 N5 90.97(8) . . ?
N9 Ni2 N5 90.03(9) . . ?
N9 Ni2 N7 178.71(9) . . ?
N9 Ni2 N10 88.71(9) . . ?
N10 Ni2 N5 174.82(9) . . ?
N10 Ni2 N7 90.36(9) . . ?
C3 O1 C1 116.7(3) . . ?
C2 O2 C4 117.7(2) . . ?
C10 O3 C11 117.6(2) . . ?
C12 O4 C13 117.1(3) . . ?
C3 N1 C2 118.2(2) . . ?
Ni1 N2 H2 115.9 . . ?
C3 N2 Ni1 128.2(2) . . ?
C3 N2 H2 115.9 . . ?
Ni1 N3 H3 115.5 . . ?
C2 N3 Ni1 128.9(2) . . ?
C2 N3 H3 115.5 . . ?
N5 N4 Ni1 118.21(15) . . ?
C6 N4 Ni1 133.08(19) . . ?
C6 N4 N5 108.1(2) . . ?
N4 N5 Ni2 115.61(16) . . ?
C8 N5 Ni2 133.60(18) . . ?
C8 N5 N4 108.28(19) . . ?
N7 N6 Ni1 116.12(15) . . ?
C15 N6 Ni1 132.58(17) . . ?
C15 N6 N7 108.86(19) . . ?
N6 N7 Ni2 117.47(15) . . ?
C17 N7 Ni2 134.37(17) . . ?
C17 N7 N6 107.61(19) . . ?
C12 N8 C10 117.7(2) . . ?
Ni2 N9 H9 115.5 . . ?
C10 N9 Ni2 128.93(19) . . ?
C10 N9 H9 115.5 . . ?
Ni2 N10 H10 115.6 . . ?
C12 N10 Ni2 128.90(19) . . ?
C12 N10 H10 115.6 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 O2 117.1(2) . . ?
N3 C2 O2 115.8(2) . . ?
N3 C2 N1 127.1(3) . . ?
N1 C3 O1 116.9(2) . . ?
N2 C3 O1 114.9(3) . . ?
N2 C3 N1 128.2(2) . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C29 C5 C6 121.2(2) . . ?
C33 C5 C6 120.6(3) . . ?
C33 C5 C29 118.2(3) . . ?
N4 C6 C5 121.1(3) . . ?
N4 C6 C7 109.4(2) . . ?
C7 C6 C5 129.5(2) . . ?
C6 C7 H7 127.2 . . ?
C6 C7 C8 105.7(2) . . ?
C8 C7 H7 127.2 . . ?
N5 C8 C7 108.6(2) . . ?
N5 C8 C9 122.8(2) . . ?
C7 C8 C9 128.6(2) . . ?
C24 C9 C8 121.6(2) . . ?
C28 C9 C8 120.0(2) . . ?
C28 C9 C24 118.5(3) . . ?
N8 C10 O3 118.3(2) . . ?
N9 C10 O3 113.8(2) . . ?
N9 C10 N8 127.8(2) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N8 C12 O4 117.9(2) . . ?
N10 C12 O4 114.5(3) . . ?
N10 C12 N8 127.6(2) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C14 C15 120.4(2) . . ?
C34 C14 C38 118.1(2) . . ?
C38 C14 C15 121.5(2) . . ?
N6 C15 C14 123.9(2) . . ?
N6 C15 C16 108.6(2) . . ?
C16 C15 C14 127.5(2) . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.8(2) . . ?
C17 C16 H16 127.1 . . ?
N7 C17 C16 109.1(2) . . ?
N7 C17 C18 124.2(2) . . ?
C16 C17 C18 126.6(2) . . ?
C19 C18 C17 119.0(2) . . ?
C23 C18 C17 122.3(2) . . ?
C23 C18 C19 118.7(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.7(2) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C9 C24 H24 119.5 . . ?
C25 C24 C9 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C9 C28 H28 119.8 . . ?
C27 C28 C9 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C5 C29 H29 119.5 . . ?
C5 C29 C30 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.1(3) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C5 C33 C32 120.7(3) . . ?
C5 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C14 C34 H34 119.6 . . ?
C35 C34 C14 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C14 C38 H38 119.4 . . ?
C37 C38 C14 121.3(3) . . ?
C37 C38 H38 119.4 . . ?
N2A Ni1A Ni2A 119.05(7) . . ?
N2A Ni1A N3A 89.48(10) . . ?
N2A Ni1A N4A 91.32(9) . . ?
N2A Ni1A N6A 175.36(9) . . ?
N3A Ni1A Ni2A 110.68(7) . . ?
N3A Ni1A N4A 174.99(9) . . ?
N3A Ni1A N6A 91.71(9) . . ?
N4A Ni1A Ni2A 64.68(6) . . ?
N6A Ni1A Ni2A 64.63(6) . . ?
N6A Ni1A N4A 87.88(8) . . ?
N5A Ni2A Ni1A 65.09(6) . . ?
N5A Ni2A N7A 87.15(8) . . ?
N7A Ni2A Ni1A 64.74(6) . . ?
N9A Ni2A Ni1A 114.96(7) . . ?
N9A Ni2A N5A 91.32(9) . . ?
N9A Ni2A N7A 178.41(9) . . ?
N9A Ni2A N10A 89.56(9) . . ?
N10A Ni2A Ni1A 110.75(7) . . ?
N10A Ni2A N5A 175.69(9) . . ?
N10A Ni2A N7A 92.00(9) . . ?
C3A O1A C1A 117.6(2) . . ?
C2A O2A C4A 116.7(2) . . ?
C10A O3A C11A 117.2(2) . . ?
C12A O4A C13A 117.0(2) . . ?
C2A N1A C3A 118.5(2) . . ?
Ni1A N2A H2A 116.3 . . ?
C3A N2A Ni1A 127.35(19) . . ?
C3A N2A H2A 116.3 . . ?
Ni1A N3A H3A 116.1 . . ?
C2A N3A Ni1A 127.9(2) . . ?
C2A N3A H3A 116.1 . . ?
N5A N4A Ni1A 115.55(15) . . ?
C6A N4A Ni1A 135.75(17) . . ?
C6A N4A N5A 108.52(19) . . ?
N4A N5A Ni2A 114.65(15) . . ?
C8A N5A Ni2A 137.36(17) . . ?
C8A N5A N4A 107.94(19) . . ?
N7A N6A Ni1A 115.52(15) . . ?
C15A N6A Ni1A 132.49(16) . . ?
C15A N6A N7A 108.69(18) . . ?
N6A N7A Ni2A 114.96(15) . . ?
C17A N7A Ni2A 134.58(16) . . ?
C17A N7A N6A 108.51(19) . . ?
C10A N8A C12A 118.1(2) . . ?
Ni2A N9A H9A 115.8 . . ?
C10A N9A Ni2A 128.35(19) . . ?
C10A N9A H9A 115.8 . . ?
Ni2A N10A H10A 116.2 . . ?
C12A N10A Ni2A 127.70(18) . . ?
C12A N10A H10A 116.2 . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N1A C2A O2A 118.2(2) . . ?
N3A C2A O2A 114.4(2) . . ?
N3A C2A N1A 127.3(2) . . ?
N1A C3A O1A 116.9(2) . . ?
N2A C3A O1A 115.3(2) . . ?
N2A C3A N1A 127.9(3) . . ?
O2A C4A H4AA 109.5 . . ?
O2A C4A H4AB 109.5 . . ?
O2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C29A C5A C6A 119.5(2) . . ?
C33A C5A C6A 121.8(2) . . ?
C33A C5A C29A 118.6(2) . . ?
N4A C6A C5A 123.7(2) . . ?
N4A C6A C7A 108.6(2) . . ?
C7A C6A C5A 127.4(2) . . ?
C6A C7A H7A 127.1 . . ?
C8A C7A C6A 105.8(2) . . ?
C8A C7A H7A 127.1 . . ?
N5A C8A C7A 109.1(2) . . ?
N5A C8A C9A 124.2(2) . . ?
C7A C8A C9A 126.6(2) . . ?
C24A C9A C8A 122.2(2) . . ?
C28A C9A C8A 119.2(2) . . ?
C28A C9A C24A 118.6(2) . . ?
N8A C10A O3A 116.8(2) . . ?
N9A C10A O3A 115.2(2) . . ?
N9A C10A N8A 127.9(2) . . ?
O3A C11A H11D 109.5 . . ?
O3A C11A H11E 109.5 . . ?
O3A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N8A C12A O4A 117.2(2) . . ?
N10A C12A O4A 114.5(2) . . ?
N10A C12A N8A 128.3(2) . . ?
O4A C13A H13D 109.5 . . ?
O4A C13A H13E 109.5 . . ?
O4A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C34A C14A C15A 117.4(2) . . ?
C34A C14A C38A 117.7(2) . . ?
C38A C14A C15A 124.8(2) . . ?
N6A C15A C14A 124.3(2) . . ?
N6A C15A C16A 108.3(2) . . ?
C16A C15A C14A 126.8(2) . . ?
C15A C16A H16A 127.0 . . ?
C17A C16A C15A 106.0(2) . . ?
C17A C16A H16A 127.0 . . ?
N7A C17A C16A 108.5(2) . . ?
N7A C17A C18A 123.3(2) . . ?
C16A C17A C18A 127.8(2) . . ?
C19A C18A C17A 117.8(2) . . ?
C23A C18A C17A 123.4(2) . . ?
C23A C18A C19A 118.8(2) . . ?
C18A C19A H19A 119.7 . . ?
C20A C19A C18A 120.6(2) . . ?
C20A C19A H19A 119.7 . . ?
C19A C20A H20A 119.8 . . ?
C19A C20A C21A 120.3(2) . . ?
C21A C20A H20A 119.8 . . ?
C20A C21A H21A 120.3 . . ?
C22A C21A C20A 119.4(2) . . ?
C22A C21A H21A 120.3 . . ?
C21A C22A H22A 119.7 . . ?
C21A C22A C23A 120.6(2) . . ?
C23A C22A H22A 119.7 . . ?
C18A C23A C22A 120.3(2) . . ?
C18A C23A H23A 119.9 . . ?
C22A C23A H23A 119.9 . . ?
C9A C24A H24A 119.8 . . ?
C25A C24A C9A 120.4(2) . . ?
C25A C24A H24A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C26A C25A C24A 120.4(3) . . ?
C26A C25A H25A 119.8 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 119.9(3) . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 120.2 . . ?
C26A C27A C28A 119.7(3) . . ?
C28A C27A H27A 120.2 . . ?
C9A C28A C27A 121.0(3) . . ?
C9A C28A H28A 119.5 . . ?
C27A C28A H28A 119.5 . . ?
C5A C29A H29A 119.8 . . ?
C30A C29A C5A 120.3(3) . . ?
C30A C29A H29A 119.8 . . ?
C29A C30A H30A 119.7 . . ?
C31A C30A C29A 120.6(3) . . ?
C31A C30A H30A 119.7 . . ?
C30A C31A H31A 120.4 . . ?
C32A C31A C30A 119.3(3) . . ?
C32A C31A H31A 120.4 . . ?
C31A C32A H32A 119.7 . . ?
C31A C32A C33A 120.5(3) . . ?
C33A C32A H32A 119.7 . . ?
C5A C33A H33A 119.6 . . ?
C32A C33A C5A 120.7(2) . . ?
C32A C33A H33A 119.6 . . ?
C14A C34A H34A 119.2 . . ?
C35A C34A C14A 121.6(2) . . ?
C35A C34A H34A 119.2 . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A C34A 120.3(2) . . ?
C36A C35A H35A 119.8 . . ?
C35A C36A H36A 120.4 . . ?
C35A C36A C37A 119.3(2) . . ?
C37A C36A H36A 120.4 . . ?
C36A C37A H37A 119.8 . . ?
C36A C37A C38A 120.4(2) . . ?
C38A C37A H37A 119.8 . . ?
C14A C38A H38A 119.7 . . ?
C37A C38A C14A 120.7(2) . . ?
C37A C38A H38A 119.7 . . ?

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
Ni1 N2 C3 O1 176.12(18) . . . . ?
Ni1 N2 C3 N1 -3.7(4) . . . . ?
Ni1 N3 C2 O2 -175.99(17) . . . . ?
Ni1 N3 C2 N1 3.4(4) . . . . ?
Ni1 N4 N5 Ni2 7.6(2) . . . . ?
Ni1 N4 N5 C8 172.10(15) . . . . ?
Ni1 N4 C6 C5 9.4(4) . . . . ?
Ni1 N4 C6 C7 -170.19(18) . . . . ?
Ni1 N6 N7 Ni2 8.8(2) . . . . ?
Ni1 N6 N7 C17 -163.88(15) . . . . ?
Ni1 N6 C15 C14 -19.7(4) . . . . ?
Ni1 N6 C15 C16 160.51(18) . . . . ?
Ni2 N5 C8 C7 160.31(18) . . . . ?
Ni2 N5 C8 C9 -19.9(3) . . . . ?
Ni2 N7 C17 C16 -171.48(18) . . . . ?
Ni2 N7 C17 C18 7.1(4) . . . . ?
Ni2 N9 C10 O3 179.84(17) . . . . ?
Ni2 N9 C10 N8 0.5(4) . . . . ?
Ni2 N10 C12 O4 -178.78(17) . . . . ?
Ni2 N10 C12 N8 1.1(4) . . . . ?
N2 Ni1 N3 C2 -4.7(2) . . . . ?
N3 Ni1 N2 C3 4.8(2) . . . . ?
N4 Ni1 N2 C3 -175.9(2) . . . . ?
N4 N5 C8 C7 -0.3(3) . . . . ?
N4 N5 C8 C9 179.5(2) . . . . ?
N4 C6 C7 C8 -0.4(3) . . . . ?
N5 Ni2 N9 C10 -171.6(2) . . . . ?
N5 N4 C6 C5 179.8(2) . . . . ?
N5 N4 C6 C7 0.2(3) . . . . ?
N5 C8 C9 C24 -40.0(3) . . . . ?
N5 C8 C9 C28 140.5(2) . . . . ?
N6 Ni1 N3 C2 177.5(2) . . . . ?
N6 N7 C17 C16 -0.6(3) . . . . ?
N6 N7 C17 C18 178.1(2) . . . . ?
N6 C15 C16 C17 0.2(3) . . . . ?
N7 Ni2 N10 C12 176.8(2) . . . . ?
N7 N6 C15 C14 179.3(2) . . . . ?
N7 N6 C15 C16 -0.5(3) . . . . ?
N7 C17 C18 C19 -143.4(2) . . . . ?
N7 C17 C18 C23 37.2(4) . . . . ?
N9 Ni2 N10 C12 -4.1(2) . . . . ?
N10 Ni2 N9 C10 3.3(2) . . . . ?
C1 O1 C3 N1 2.4(4) . . . . ?
C1 O1 C3 N2 -177.5(3) . . . . ?
C2 N1 C3 O1 -179.5(2) . . . . ?
C2 N1 C3 N2 0.4(4) . . . . ?
C3 N1 C2 O2 179.2(2) . . . . ?
C3 N1 C2 N3 -0.2(4) . . . . ?
C4 O2 C2 N1 -0.8(3) . . . . ?
C4 O2 C2 N3 178.7(2) . . . . ?
C5 C6 C7 C8 -179.9(2) . . . . ?
C5 C29 C30 C31 -1.9(4) . . . . ?
C6 N4 N5 Ni2 -164.50(15) . . . . ?
C6 N4 N5 C8 0.0(2) . . . . ?
C6 C5 C29 C30 175.9(3) . . . . ?
C6 C5 C33 C32 -173.3(4) . . . . ?
C6 C7 C8 N5 0.4(3) . . . . ?
C6 C7 C8 C9 -179.4(2) . . . . ?
C7 C8 C9 C24 139.8(3) . . . . ?
C7 C8 C9 C28 -39.7(4) . . . . ?
C8 C9 C24 C25 -179.9(2) . . . . ?
C8 C9 C28 C27 -179.6(2) . . . . ?
C9 C24 C25 C26 -0.4(4) . . . . ?
C10 N8 C12 O4 -176.0(2) . . . . ?
C10 N8 C12 N10 4.1(4) . . . . ?
C11 O3 C10 N8 -7.2(4) . . . . ?
C11 O3 C10 N9 173.4(2) . . . . ?
C12 N8 C10 O3 175.7(2) . . . . ?
C12 N8 C10 N9 -5.0(4) . . . . ?
C13 O4 C12 N8 11.4(4) . . . . ?
C13 O4 C12 N10 -168.7(2) . . . . ?
C14 C15 C16 C17 -179.6(2) . . . . ?
C14 C34 C35 C36 -0.2(5) . . . . ?
C15 N6 N7 Ni2 173.38(15) . . . . ?
C15 N6 N7 C17 0.7(2) . . . . ?
C15 C14 C34 C35 179.2(3) . . . . ?
C15 C14 C38 C37 -179.3(3) . . . . ?
C15 C16 C17 N7 0.2(3) . . . . ?
C15 C16 C17 C18 -178.4(2) . . . . ?
C16 C17 C18 C19 35.0(4) . . . . ?
C16 C17 C18 C23 -144.4(3) . . . . ?
C17 C18 C19 C20 -179.7(2) . . . . ?
C17 C18 C23 C22 179.9(2) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C19 C18 C23 C22 0.4(4) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C18 -0.1(4) . . . . ?
C23 C18 C19 C20 -0.2(4) . . . . ?
C24 C9 C28 C27 0.9(4) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C26 C27 C28 C9 -0.4(4) . . . . ?
C28 C9 C24 C25 -0.5(4) . . . . ?
C29 C5 C6 N4 -132.1(3) . . . . ?
C29 C5 C6 C7 47.3(4) . . . . ?
C29 C5 C33 C32 5.6(7) . . . . ?
C29 C30 C31 C32 4.2(5) . . . . ?
C30 C31 C32 C33 -1.6(7) . . . . ?
C31 C32 C33 C5 -3.4(8) . . . . ?
C33 C5 C6 N4 46.8(4) . . . . ?
C33 C5 C6 C7 -133.7(4) . . . . ?
C33 C5 C29 C30 -3.1(5) . . . . ?
C34 C14 C15 N6 149.2(3) . . . . ?
C34 C14 C15 C16 -31.0(4) . . . . ?
C34 C14 C38 C37 0.2(4) . . . . ?
C34 C35 C36 C37 0.7(5) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C36 C37 C38 C14 0.4(5) . . . . ?
C38 C14 C15 N6 -31.3(4) . . . . ?
C38 C14 C15 C16 148.5(3) . . . . ?
C38 C14 C34 C35 -0.3(4) . . . . ?
Ni1A Ni2A N9A C10A -115.6(2) . . . . ?
Ni1A Ni2A N10A C12A 119.0(2) . . . . ?
Ni1A N2A C3A O1A 169.48(19) . . . . ?
Ni1A N2A C3A N1A -9.9(4) . . . . ?
Ni1A N3A C2A O2A -175.08(18) . . . . ?
Ni1A N3A C2A N1A 4.9(4) . . . . ?
Ni1A N4A N5A Ni2A -1.9(2) . . . . ?
Ni1A N4A N5A C8A 176.13(15) . . . . ?
Ni1A N4A C6A C5A 12.2(4) . . . . ?
Ni1A N4A C6A C7A -174.22(18) . . . . ?
Ni1A N6A N7A Ni2A -4.51(19) . . . . ?
Ni1A N6A N7A C17A 161.97(14) . . . . ?
Ni1A N6A C15A C14A 13.0(3) . . . . ?
Ni1A N6A C15A C16A -158.75(17) . . . . ?
Ni2A Ni1A N2A C3A 126.9(2) . . . . ?
Ni2A Ni1A N3A C2A -132.3(2) . . . . ?
Ni2A N5A C8A C7A 176.46(18) . . . . ?
Ni2A N5A C8A C9A -7.3(4) . . . . ?
Ni2A N7A C17A C16A 163.75(17) . . . . ?
Ni2A N7A C17A C18A -9.3(3) . . . . ?
Ni2A N9A C10A O3A -176.75(18) . . . . ?
Ni2A N9A C10A N8A 3.5(4) . . . . ?
Ni2A N10A C12A O4A 177.61(16) . . . . ?
Ni2A N10A C12A N8A -2.5(4) . . . . ?
N2A Ni1A N3A C2A -11.2(2) . . . . ?
N3A Ni1A N2A C3A 13.4(2) . . . . ?
N4A Ni1A N2A C3A -171.5(2) . . . . ?
N4A N5A C8A C7A -0.8(3) . . . . ?
N4A N5A C8A C9A 175.4(2) . . . . ?
N4A C6A C7A C8A -1.0(3) . . . . ?
N5A Ni2A N9A C10A -178.6(2) . . . . ?
N5A N4A C6A C5A -173.1(2) . . . . ?
N5A N4A C6A C7A 0.5(3) . . . . ?
N5A C8A C9A C24A -23.6(4) . . . . ?
N5A C8A C9A C28A 158.9(2) . . . . ?
N6A Ni1A N3A C2A 164.3(2) . . . . ?
N6A N7A C17A C16A 1.1(2) . . . . ?
N6A N7A C17A C18A -172.01(19) . . . . ?
N6A C15A C16A C17A 1.4(2) . . . . ?
N7A Ni2A N10A C12A -177.3(2) . . . . ?
N7A N6A C15A C14A 170.94(19) . . . . ?
N7A N6A C15A C16A -0.8(2) . . . . ?
N7A C17A C18A C19A 139.8(2) . . . . ?
N7A C17A C18A C23A -38.0(3) . . . . ?
N9A Ni2A N10A C12A 2.3(2) . . . . ?
N10A Ni2A N9A C10A -2.8(2) . . . . ?
C1A O1A C3A N1A 0.3(4) . . . . ?
C1A O1A C3A N2A -179.2(3) . . . . ?
C2A N1A C3A O1A 179.2(2) . . . . ?
C2A N1A C3A N2A -1.4(4) . . . . ?
C3A N1A C2A O2A -176.0(2) . . . . ?
C3A N1A C2A N3A 4.0(4) . . . . ?
C4A O2A C2A N1A -3.8(4) . . . . ?
C4A O2A C2A N3A 176.1(2) . . . . ?
C5A C6A C7A C8A 172.3(2) . . . . ?
C5A C29A C30A C31A -0.2(5) . . . . ?
C6A N4A N5A Ni2A -177.78(15) . . . . ?
C6A N4A N5A C8A 0.2(2) . . . . ?
C6A C5A C29A C30A -176.1(3) . . . . ?
C6A C5A C33A C32A 176.6(2) . . . . ?
C6A C7A C8A N5A 1.1(3) . . . . ?
C6A C7A C8A C9A -175.0(2) . . . . ?
C7A C8A C9A C24A 152.0(2) . . . . ?
C7A C8A C9A C28A -25.5(4) . . . . ?
C8A C9A C24A C25A -178.1(2) . . . . ?
C8A C9A C28A C27A 176.4(3) . . . . ?
C9A C24A C25A C26A 1.0(4) . . . . ?
C10A N8A C12A O4A -178.1(2) . . . . ?
C10A N8A C12A N10A 2.0(4) . . . . ?
C11A O3A C10A N8A -6.4(4) . . . . ?
C11A O3A C10A N9A 173.9(3) . . . . ?
C12A N8A C10A O3A 177.7(2) . . . . ?
C12A N8A C10A N9A -2.5(4) . . . . ?
C13A O4A C12A N8A 2.3(3) . . . . ?
C13A O4A C12A N10A -177.8(2) . . . . ?
C14A C15A C16A C17A -170.1(2) . . . . ?
C14A C34A C35A C36A -1.0(4) . . . . ?
C15A N6A N7A Ni2A -166.62(14) . . . . ?
C15A N6A N7A C17A -0.1(2) . . . . ?
C15A C14A C34A C35A 174.6(2) . . . . ?
C15A C14A C38A C37A -172.9(2) . . . . ?
C15A C16A C17A N7A -1.5(2) . . . . ?
C15A C16A C17A C18A 171.1(2) . . . . ?
C16A C17A C18A C19A -31.8(3) . . . . ?
C16A C17A C18A C23A 150.3(2) . . . . ?
C17A C18A C19A C20A -177.5(2) . . . . ?
C17A C18A C23A C22A 177.5(2) . . . . ?
C18A C19A C20A C21A -0.4(4) . . . . ?
C19A C18A C23A C22A -0.4(4) . . . . ?
C19A C20A C21A C22A 0.2(4) . . . . ?
C20A C21A C22A C23A -0.1(4) . . . . ?
C21A C22A C23A C18A 0.2(4) . . . . ?
C23A C18A C19A C20A 0.5(3) . . . . ?
C24A C9A C28A C27A -1.3(4) . . . . ?
C24A C25A C26A C27A 0.5(4) . . . . ?
C25A C26A C27A C28A -2.3(4) . . . . ?
C26A C27A C28A C9A 2.7(4) . . . . ?
C28A C9A C24A C25A -0.6(4) . . . . ?
C29A C5A C6A N4A -163.7(2) . . . . ?
C29A C5A C6A C7A 24.0(4) . . . . ?
C29A C5A C33A C32A 0.8(4) . . . . ?
C29A C30A C31A C32A 0.2(5) . . . . ?
C30A C31A C32A C33A 0.3(4) . . . . ?
C31A C32A C33A C5A -0.9(4) . . . . ?
C33A C5A C6A N4A 20.7(4) . . . . ?
C33A C5A C6A C7A -151.7(3) . . . . ?
C33A C5A C29A C30A -0.3(4) . . . . ?
C34A C14A C15A N6A -147.2(2) . . . . ?
C34A C14A C15A C16A 23.0(3) . . . . ?
C34A C14A C38A C37A 2.2(4) . . . . ?
C34A C35A C36A C37A 1.5(4) . . . . ?
C35A C36A C37A C38A -0.2(4) . . . . ?
C36A C37A C38A C14A -1.7(4) . . . . ?
C38A C14A C15A N6A 27.9(3) . . . . ?
C38A C14A C15A C16A -161.8(2) . . . . ?
C38A C14A C34A C35A -0.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 1.000 86 18 ' '
2 0.500 0.500 0.500 86 18 ' '
3 0.233 0.719 0.083 7 0 ' '
4 0.267 0.219 0.417 7 0 ' '
5 0.733 0.781 0.583 7 0 ' '
6 0.767 0.281 0.917 7 0 ' '
####################################################################### 
# 
# 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_eva312
_database_code_depnum_ccdc_archive 'CCDC 1442880'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;
_audit_creation_date             2015-12-16
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C8 H16 N6 Ni O4'
_chemical_formula_sum            'C8 H16 N6 Ni O4'
_chemical_formula_weight         318.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'ni i N4 C10 H15'
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'
Ni Ni -3.0029 0.5091 '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'

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

_cell_length_a                   9.8999(5)
_cell_length_b                   5.7496(3)
_cell_length_c                   11.1292(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.159(4)
_cell_angle_gamma                90.00
_cell_volume                     627.06(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1446
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6140
_cell_measurement_theta_min      6.4640
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2615
_diffrn_reflns_theta_full        75.87
_diffrn_reflns_theta_max         75.87
_diffrn_reflns_theta_min         6.46
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9640
_diffrn_measured_fraction_theta_max 0.9640
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287   38.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00  -21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287  -38.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega    3.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287   38.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega -109.00  -81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287  -38.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   83.00  119.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1287   77.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
  6 omega   14.00   80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1287   77.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega   65.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1287  178.0000 -180.0000 63

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega   47.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
 12 omega   87.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   37.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   48.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
 15 omega   70.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 16 omega   36.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   90.00  131.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
 18 omega   58.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
 19 omega   49.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
 20 omega   61.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000  -60.0000 50
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0308506000
_diffrn_orient_matrix_UB_12      0.2624070000
_diffrn_orient_matrix_UB_13      -0.0120635000
_diffrn_orient_matrix_UB_21      0.1260613000
_diffrn_orient_matrix_UB_22      0.0522610000
_diffrn_orient_matrix_UB_23      0.0940404000
_diffrn_orient_matrix_UB_31      0.0888374000
_diffrn_orient_matrix_UB_32      0.0167765000
_diffrn_orient_matrix_UB_33      -0.1026000000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1140
_reflns_number_total             1263
_reflns_odcompleteness_completeness 90.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0608P)²+0.1536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0991
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.0000 0.5000 0.01776(19) Uani 1 2 d S . .
O1 O 0.80828(14) 0.4465(2) 0.46220(12) 0.0214(3) Uani 1 1 d . . .
O2 O 0.39008(14) 0.4655(2) 0.22828(12) 0.0225(3) Uani 1 1 d . . .
N2 N 0.65641(17) 0.1841(3) 0.51121(15) 0.0203(4) Uani 1 1 d . . .
N3 N 0.42119(17) 0.1767(3) 0.36773(15) 0.0209(4) Uani 1 1 d . . .
C1 C 0.8412(2) 0.6258(4) 0.38047(18) 0.0248(4) Uani 1 1 d . . .
H1A H 0.8289 0.5668 0.2990 0.037 Uiso 1 1 calc R . .
H1B H 0.9343 0.6732 0.4029 0.037 Uiso 1 1 calc R . .
H1C H 0.7821 0.7570 0.3852 0.037 Uiso 1 1 calc R . .
N1 N 0.59672(16) 0.4502(3) 0.34889(14) 0.0185(3) Uani 1 1 d . . .
C3 C 0.68051(19) 0.3551(3) 0.44050(16) 0.0184(4) Uani 1 1 d . . .
C4 C 0.4457(2) 0.6669(4) 0.17569(19) 0.0279(5) Uani 1 1 d . . .
H4A H 0.3769 0.7363 0.1172 0.042 Uiso 1 1 calc R . .
H4B H 0.5218 0.6209 0.1364 0.042 Uiso 1 1 calc R . .
H4C H 0.4756 0.7776 0.2384 0.042 Uiso 1 1 calc R . .
C2 C 0.47299(19) 0.3583(3) 0.32052(16) 0.0183(4) Uani 1 1 d . . .
H2 H 0.722(2) 0.164(4) 0.557(2) 0.021(6) Uiso 1 1 d . . .
H3 H 0.349(3) 0.153(5) 0.330(2) 0.033(7) Uiso 1 1 d . . .


_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 N2 1.8653(16) 3_656 ?
Ni1 N2 1.8652(16) . ?
Ni1 N3 1.8659(16) . ?
Ni1 N3 1.8659(16) 3_656 ?
O1 C1 1.443(2) . ?
O1 C3 1.359(2) . ?
O2 C4 1.442(2) . ?
O2 C2 1.367(2) . ?
N2 C3 1.302(2) . ?
N2 H2 0.77(2) . ?
N3 C2 1.306(2) . ?
N3 H3 0.79(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 C3 1.337(2) . ?
N1 C2 1.330(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N2 180.0 . 3_656 ?
N2 Ni1 N3 89.66(8) . . ?
N2 Ni1 N3 90.34(8) 3_656 . ?
N2 Ni1 N3 89.66(8) 3_656 3_656 ?
N2 Ni1 N3 90.34(8) . 3_656 ?
N3 Ni1 N3 180.0 3_656 . ?
C3 O1 C1 116.86(14) . . ?
C2 O2 C4 116.33(15) . . ?
Ni1 N2 H2 124.9(18) . . ?
C3 N2 Ni1 127.56(14) . . ?
C3 N2 H2 107.3(18) . . ?
Ni1 N3 H3 124.7(19) . . ?
C2 N3 Ni1 127.48(14) . . ?
C2 N3 H3 107.8(19) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C3 118.02(17) . . ?
N2 C3 O1 115.47(16) . . ?
N2 C3 N1 128.51(18) . . ?
N1 C3 O1 116.01(16) . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C2 O2 115.74(16) . . ?
N3 C2 N1 128.52(17) . . ?
N1 C2 O2 115.73(16) . . ?

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
Ni1 N2 C3 O1 -174.08(12) . . . . ?
Ni1 N2 C3 N1 5.1(3) . . . . ?
Ni1 N3 C2 O2 -175.94(13) . . . . ?
Ni1 N3 C2 N1 5.4(3) . . . . ?
N2 Ni1 N2 C3 -127(7) 3_656 . . . ?
N2 Ni1 N3 C2 -2.44(17) . . . . ?
N2 Ni1 N3 C2 177.56(17) 3_656 . . . ?
N3 Ni1 N2 C3 -2.28(17) . . . . ?
N3 Ni1 N2 C3 177.72(17) 3_656 . . . ?
N3 Ni1 N3 C2 94(8) 3_656 . . . ?
C1 O1 C3 N2 176.05(17) . . . . ?
C1 O1 C3 N1 -3.2(2) . . . . ?
C3 N1 C2 O2 178.40(16) . . . . ?
C3 N1 C2 N3 -3.0(3) . . . . ?
C4 O2 C2 N3 179.74(17) . . . . ?
C4 O2 C2 N1 -1.5(2) . . . . ?
C2 N1 C3 O1 176.65(16) . . . . ?
C2 N1 C3 N2 -2.5(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_eva-775a
_database_code_depnum_ccdc_archive 'CCDC 1453872'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;
_audit_creation_date             2016-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 N14 Ni3 O4'
_chemical_formula_sum            'C36 H36 N14 Ni3 O4'
_chemical_formula_weight         904.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H29 N5 O2 Ni'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.6333(12)
_cell_length_b                   14.8982(4)
_cell_length_c                   11.0132(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.089(6)
_cell_angle_gamma                90
_cell_volume                     2072.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4038
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.3220
_cell_measurement_theta_min      2.9400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9619
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.992
_diffrn_reflns_theta_min         3.499
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   30.00   1.0000    4.9500
omega____ theta____ kappa____ phi______ frames
    -      -41.3104   38.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00  -19.00   1.0000    4.9500
omega____ theta____ kappa____ phi______ frames
    -      -41.3104  -38.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega -120.00   -5.00   1.0000    4.9500
omega____ theta____ kappa____ phi______ frames
    -      -41.3104  -19.0000  -30.0000 115

#__ type_ start__ end____ width___ exp.time_
  4 omega   61.00   88.00   1.0000    4.9500
omega____ theta____ kappa____ phi______ frames
    -       41.3104  178.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   59.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
  7 omega  138.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
  8 omega   54.00   79.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
 10 omega   48.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000    0.0000 62

#__ type_ start__ end____ width___ exp.time_
 12 omega  119.00  177.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   37.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 14 omega  101.00  140.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
 15 omega   53.00   79.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega  151.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega  102.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega  152.00  177.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  150.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0828900000
_diffrn_orient_matrix_UB_12      -0.0220322000
_diffrn_orient_matrix_UB_13      0.0596059000
_diffrn_orient_matrix_UB_21      -0.0709042000
_diffrn_orient_matrix_UB_22      0.0764871000
_diffrn_orient_matrix_UB_23      -0.0803769000
_diffrn_orient_matrix_UB_31      -0.0544646000
_diffrn_orient_matrix_UB_32      -0.0658540000
_diffrn_orient_matrix_UB_33      -0.1129658000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3305
_reflns_number_total             3845
_reflns_odcompleteness_completeness 97.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1254P)²+1.0017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1857
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-H2 = N3-H3
 0.86 with sigma of 0.02
 H1AC-H2
 2.1 with sigma of 0.02
3. Others
 Fixed Sof: C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C2(0.75) H2A(0.75) H2B(0.75)
 H2C(0.75) C4A(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5) C1A(0.25) H1AA(0.25)
 H1AB(0.25) H1AC(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C6(H6), C10(H10), C18(H18), C19(H19), C9(H9), C14(H14),
 C12(H12), C11(H11)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C2(H2A,H2B,H2C), C4A(H4AA,H4AB,H4AC), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.22407(4) 0.53286(4) 0.25081(6) 0.0507(2) Uani 1 1 d . . . . .
Ni2 Ni 0.0000 0.5000 0.0000 0.0441(3) Uani 1 2 d S T P . .
N2 N 0.3466(3) 0.4746(2) 0.2636(4) 0.0623(8) Uani 1 1 d D . . . .
N6 N -0.0985(2) 0.40696(19) -0.2381(3) 0.0491(6) Uani 1 1 d . . . . .
O1 O 0.4968(2) 0.3912(3) 0.3419(4) 0.0893(10) Uani 1 1 d . . . . .
N5 N 0.1150(2) 0.55667(19) -0.0226(3) 0.0489(6) Uani 1 1 d . . . . .
N3 N 0.2426(3) 0.4919(2) 0.4160(3) 0.0572(7) Uani 1 1 d D . . . .
N7 N -0.0086(2) 0.41652(18) -0.1320(3) 0.0466(6) Uani 1 1 d . . . . .
N4 N 0.2066(2) 0.5737(2) 0.0821(3) 0.0520(7) Uani 1 1 d . . . . .
C13 C 0.0819(3) 0.2542(3) -0.3073(4) 0.0584(9) Uani 1 1 d . . . . .
H13 H 0.0535 0.2246 -0.3873 0.070 Uiso 1 1 calc R . . . .
C8 C 0.1247(3) 0.5927(2) -0.1308(4) 0.0530(8) Uani 1 1 d . . . . .
C15 C -0.0830(3) 0.3490(2) -0.3222(4) 0.0550(8) Uani 1 1 d . . . . .
H15 H -0.1333 0.3323 -0.4029 0.066 Uiso 1 1 calc R . . . .
C17 C 0.0658(3) 0.3621(2) -0.1483(3) 0.0473(7) Uani 1 1 d . . . . .
C1 C 0.3193(3) 0.4409(3) 0.4964(4) 0.0605(9) Uani 1 1 d . . . . .
C6 C 0.2727(3) 0.6198(3) 0.0406(4) 0.0620(9) Uani 1 1 d . . . . .
H6 H 0.3404 0.6389 0.0931 0.074 Uiso 1 1 calc R . . . .
C10 C 0.0791(4) 0.6417(3) -0.3509(5) 0.0716(11) Uani 1 1 d . . . . .
H10 H 0.0318 0.6445 -0.4376 0.086 Uiso 1 1 calc R . . . .
N1 N 0.4013(3) 0.4084(2) 0.4727(4) 0.0676(9) Uani 1 1 d . . . . .
C16 C 0.0212(3) 0.3178(2) -0.2687(3) 0.0526(8) Uani 1 1 d . . . . .
C18 C 0.1702(3) 0.3456(2) -0.0630(3) 0.0528(8) Uani 1 1 d . . . . .
H18 H 0.2003 0.3759 0.0163 0.063 Uiso 1 1 calc R . . . .
O2 O 0.3161(3) 0.4181(2) 0.6126(3) 0.0825(9) Uani 1 1 d . . . . .
C19 C 0.2262(3) 0.2825(3) -0.1019(4) 0.0603(9) Uani 1 1 d . . . . .
H19 H 0.2950 0.2687 -0.0461 0.072 Uiso 1 1 calc R . . . .
C3 C 0.4103(3) 0.4269(3) 0.3608(4) 0.0644(10) Uani 1 1 d . . . . .
C7 C 0.2235(3) 0.6345(3) -0.0941(4) 0.0604(9) Uani 1 1 d . . . . .
C9 C 0.0513(3) 0.5956(3) -0.2603(4) 0.0624(9) Uani 1 1 d . . . . .
H9 H -0.0141 0.5674 -0.2843 0.075 Uiso 1 1 calc R . . . .
C14 C 0.1827(3) 0.2381(3) -0.2232(4) 0.0624(9) Uani 1 1 d . . . . .
H14 H 0.2239 0.1969 -0.2464 0.075 Uiso 1 1 calc R . . . .
C12 C 0.2510(4) 0.6825(3) -0.1902(4) 0.0708(11) Uani 1 1 d . . . . .
H12 H 0.3162 0.7108 -0.1676 0.085 Uiso 1 1 calc R . . . .
C5 C 0.2309(5) 0.4447(4) 0.6504(6) 0.0394(11) Uani 0.5 1 d . . . A 1
H5A H 0.2269 0.5090 0.6509 0.059 Uiso 0.5 1 calc GR . . A 1
H5B H 0.2431 0.4221 0.7364 0.059 Uiso 0.5 1 calc GR . . A 1
H5C H 0.1657 0.4209 0.5892 0.059 Uiso 0.5 1 calc GR . . A 1
C11 C 0.1791(4) 0.6851(3) -0.3139(4) 0.0757(12) Uani 1 1 d . . . . .
H11 H 0.1954 0.7161 -0.3772 0.091 Uiso 1 1 calc R . . . .
C2 C 0.5675(4) 0.3352(4) 0.4432(6) 0.0719(15) Uani 0.75 1 d . . . B 1
H2A H 0.6291 0.3222 0.4239 0.108 Uiso 0.75 1 calc GR . . B 1
H2B H 0.5324 0.2802 0.4476 0.108 Uiso 0.75 1 calc GR . . B 1
H2C H 0.5884 0.3658 0.5258 0.108 Uiso 0.75 1 calc GR . . B 1
C4A C 0.3988(5) 0.3592(6) 0.7034(7) 0.0606(18) Uani 0.5 1 d . . . A 2
H4AA H 0.3723 0.2990 0.6967 0.091 Uiso 0.5 1 calc GR . . A 2
H4AB H 0.4174 0.3804 0.7916 0.091 Uiso 0.5 1 calc GR . . A 2
H4AC H 0.4602 0.3601 0.6808 0.091 Uiso 0.5 1 calc GR . . A 2
C1A C 0.5129(12) 0.3989(14) 0.225(2) 0.082(6) Uani 0.25 1 d . . . B 2
H1AA H 0.4549 0.3715 0.1552 0.123 Uiso 0.25 1 calc GR . . B 2
H1AB H 0.5777 0.3693 0.2329 0.123 Uiso 0.25 1 calc GR . . B 2
H1AC H 0.5171 0.4612 0.2049 0.123 Uiso 0.25 1 calc DGR . . B 2
H3 H 0.190(2) 0.512(3) 0.434(4) 0.053(11) Uiso 1 1 d D . . . .
H2 H 0.362(3) 0.469(3) 0.197(3) 0.070(14) Uiso 1 1 d D . . . .


_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 N2 1.840(3) . ?
Ni1 N6 1.890(3) 3_565 ?
Ni1 N3 1.844(3) . ?
Ni1 N4 1.883(3) . ?
Ni2 N5 1.878(3) 3_565 ?
Ni2 N5 1.878(3) . ?
Ni2 N7 1.883(3) 3_565 ?
Ni2 N7 1.883(3) . ?
N2 C3 1.307(6) . ?
N2 H2 0.835(19) . ?
N6 Ni1 1.890(3) 3_565 ?
N6 N7 1.346(4) . ?
N6 C15 1.340(4) . ?
O1 C3 1.378(5) . ?
O1 C2 1.436(6) . ?
O1 C1A 1.39(2) . ?
N5 N4 1.368(4) . ?
N5 C8 1.358(4) . ?
N3 C1 1.327(5) . ?
N3 H3 0.871(19) . ?
N7 C17 1.362(4) . ?
N4 C6 1.343(4) . ?
C13 H13 0.9300 . ?
C13 C16 1.424(5) . ?
C13 C14 1.359(6) . ?
C8 C7 1.399(5) . ?
C8 C9 1.402(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(5) . ?
C17 C16 1.399(5) . ?
C17 C18 1.402(5) . ?
C1 N1 1.331(5) . ?
C1 O2 1.340(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.377(6) . ?
C10 C11 1.423(6) . ?
N1 C3 1.313(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(5) . ?
O2 C5 1.428(7) . ?
O2 C4A 1.481(7) . ?
C19 H19 0.9300 . ?
C19 C14 1.406(6) . ?
C7 C12 1.439(5) . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.347(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C11 H11 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N6 179.79(16) . 3_565 ?
N2 Ni1 N3 89.15(16) . . ?
N2 Ni1 N4 90.11(15) . . ?
N3 Ni1 N6 90.80(14) . 3_565 ?
N3 Ni1 N4 179.25(14) . . ?
N4 Ni1 N6 89.94(12) . 3_565 ?
N5 Ni2 N5 180.00(9) . 3_565 ?
N5 Ni2 N7 89.60(12) 3_565 . ?
N5 Ni2 N7 90.40(12) 3_565 3_565 ?
N5 Ni2 N7 90.40(12) . . ?
N5 Ni2 N7 89.60(12) . 3_565 ?
N7 Ni2 N7 180.00(11) . 3_565 ?
Ni1 N2 H2 120(3) . . ?
C3 N2 Ni1 128.6(3) . . ?
C3 N2 H2 111(3) . . ?
N7 N6 Ni1 121.2(2) . 3_565 ?
C15 N6 Ni1 129.0(3) . 3_565 ?
C15 N6 N7 109.8(3) . . ?
C3 O1 C2 118.0(4) . . ?
C3 O1 C1A 123.3(8) . . ?
N4 N5 Ni2 121.0(2) . . ?
C8 N5 Ni2 131.0(3) . . ?
C8 N5 N4 107.9(3) . . ?
Ni1 N3 H3 108(3) . . ?
C1 N3 Ni1 129.0(3) . . ?
C1 N3 H3 123(3) . . ?
N6 N7 Ni2 120.8(2) . . ?
N6 N7 C17 107.6(3) . . ?
C17 N7 Ni2 131.5(2) . . ?
N5 N4 Ni1 120.6(2) . . ?
C6 N4 Ni1 130.5(3) . . ?
C6 N4 N5 109.0(3) . . ?
C16 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C14 C13 C16 117.8(4) . . ?
N5 C8 C7 108.8(3) . . ?
N5 C8 C9 129.6(3) . . ?
C7 C8 C9 121.5(3) . . ?
N6 C15 H15 125.6 . . ?
N6 C15 C16 108.9(3) . . ?
C16 C15 H15 125.6 . . ?
N7 C17 C16 109.1(3) . . ?
N7 C17 C18 129.4(3) . . ?
C16 C17 C18 121.5(3) . . ?
N3 C1 N1 125.9(4) . . ?
N3 C1 O2 118.8(4) . . ?
N1 C1 O2 115.3(4) . . ?
N4 C6 H6 125.5 . . ?
N4 C6 C7 109.0(3) . . ?
C7 C6 H6 125.5 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C3 N1 C1 119.4(3) . . ?
C15 C16 C13 135.1(4) . . ?
C15 C16 C17 104.7(3) . . ?
C17 C16 C13 120.2(3) . . ?
C17 C18 H18 121.5 . . ?
C19 C18 C17 117.0(3) . . ?
C19 C18 H18 121.5 . . ?
C1 O2 C5 122.0(4) . . ?
C1 O2 C4A 120.3(4) . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C14 122.1(4) . . ?
C14 C19 H19 119.0 . . ?
N2 C3 O1 115.4(4) . . ?
N2 C3 N1 128.0(4) . . ?
N1 C3 O1 116.6(4) . . ?
C8 C7 C12 119.8(4) . . ?
C6 C7 C8 105.3(3) . . ?
C6 C7 C12 134.9(4) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.8(4) . . ?
C10 C9 H9 121.1 . . ?
C13 C14 C19 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C19 C14 H14 119.3 . . ?
C7 C12 H12 121.1 . . ?
C11 C12 C7 117.8(4) . . ?
C11 C12 H12 121.1 . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.1(4) . . ?
C12 C11 H11 119.0 . . ?
O1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
O1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C4A H4AA 109.5 . . ?
O2 C4A H4AB 109.5 . . ?
O2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
O1 C1A H1AA 109.5 . . ?
O1 C1A H1AB 109.5 . . ?
O1 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
