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

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

data_vb19z1
_database_code_depnum_ccdc_archive 'CCDC 1022556'
_audit_update_record             
;
2014-09-02 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;
_audit_creation_date             2014-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.26 svn.r2951 for OlexSys, GUI svn.r4855)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H24 K N7 Ni O9, C2 H3 N'
_chemical_formula_sum            'C29 H27 K N8 Ni O9'
_chemical_formula_weight         729.40
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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                   10.6994(4)
_cell_length_b                   12.5806(5)
_cell_length_c                   14.3433(5)
_cell_angle_alpha                105.1090(10)
_cell_angle_beta                 93.3900(10)
_cell_angle_gamma                93.6440(10)
_cell_volume                     1854.42(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            74033
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.32
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                7550
_reflns_number_total             8571
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.119
_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)+(0.0810P)²+0.1970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1193
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H20(0.051) H8A(0.047) H8B(0.047) H23(0.053) H5(0.046) H14(0.057)
 H3(0.054) H18A(0.06) H18B(0.06) H12(0.059) H2(0.053) H17A(0.054) H17B(0.054)
 H16(0.052) H11(0.056) H25(0.049) H7(0.042) H26A(0.058) H26B(0.058) H21(0.058)
 H9A(0.054) H9B(0.054) H27A(0.063) H27B(0.063) H1AA(0.212) H1AB(0.212)
 H1AC(0.212)
 Fixed X: H20(0.125) H8A(-0.0983) H8B(-0.1326) H23(-0.2385) H5(0.2724)
 H14(0.325) H3(0.6099) H18A(-0.0565) H18B(-0.058) H12(0.3784) H2(0.5159)
 H17A(0.1493) H17B(0.1254) H16(0.2214) H11(0.2732) H25(-0.2008) H7(0.0855)
 H26A(-0.2008) H26B(-0.0771) H21(-0.0129) H9A(-0.2192) H9B(-0.0855) H27A(-
 0.2408) H27B(-0.2642) H1AA(0.0246) H1AB(0.1009) H1AC(-0.0307)
 Fixed Y: H20(0.7852) H8A(0.4398) H8B(0.5606) H23(0.9098) H5(0.3343)
 H14(0.8542) H3(0.4917) H18A(0.4571) H18B(0.5818) H12(1.135) H2(0.6376)
 H17A(0.5366) H17B(0.4971) H16(0.6946) H11(1.0529) H25(0.8417) H7(0.4076)
 H26A(0.8039) H26B(0.7693) H21(0.8685) H9A(0.4392) H9B(0.4023) H27A(0.6321)
 H27B(0.6189) H1AA(0.9563) H1AB(0.9326) H1AC(0.9801)
 Fixed Z: H20(-0.0513) H8A(0.0746) H8B(0.1223) H23(0.087) H5(0.02) H14(0.5933)
 H3(0.1249) H18A(0.3911) H18B(0.4472) H12(0.5131) H2(0.2146) H17A(0.4331)
 H17B(0.3199) H16(0.4954) H11(0.3662) H25(0.2202) H7(0.0616) H26A(0.351)
 H26B(0.3956) H21(-0.1313) H9A(0.2055) H9B(0.2263) H27A(0.3842) H27B(0.2728)
 H1AA(0.6028) H1AB(0.6908) H1AC(0.7043)
;
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C20 C 0.05188(17) 0.80872(14) -0.02322(12) 0.0427(4) Uani 1 d . . .
H20 H 0.1250 0.7852 -0.0513 0.051 Uiso 1 calc . . R
C8 C -0.08515(14) 0.50088(14) 0.13258(12) 0.0391(3) Uani 1 d . . .
H8A H -0.0983 0.4398 0.0746 0.047 Uiso 1 calc . . R
H8B H -0.1326 0.5606 0.1223 0.047 Uiso 1 calc . . R
C15 C 0.24766(15) 0.84055(14) 0.45854(11) 0.0400(3) Uani 1 d . . .
C19 C 0.02789(15) 0.79103(12) 0.06911(11) 0.0350(3) Uani 1 d . . .
C10 C 0.23074(15) 0.90010(13) 0.38679(11) 0.0376(3) Uani 1 d . . .
C23 C -0.16637(16) 0.88271(14) 0.05975(13) 0.0441(4) Uani 1 d . . .
H23 H -0.2385 0.9098 0.0870 0.053 Uiso 1 calc . . R
C5 C 0.31983(15) 0.39599(13) 0.05926(12) 0.0387(3) Uani 1 d . . .
H5 H 0.2724 0.3343 0.0200 0.046 Uiso 1 calc . . R
C14 C 0.31297(17) 0.89305(17) 0.54689(12) 0.0473(4) Uani 1 d . . .
H14 H 0.3250 0.8542 0.5933 0.057 Uiso 1 calc . . R
C3 C 0.52276(15) 0.49048(15) 0.12220(13) 0.0447(4) Uani 1 d . . .
H3 H 0.6099 0.4917 0.1249 0.054 Uiso 1 calc . . R
C18 C -0.03702(18) 0.53212(17) 0.38730(13) 0.0502(4) Uani 1 d . . .
H18A H -0.0565 0.4571 0.3911 0.060 Uiso 1 calc . . R
H18B H -0.0580 0.5818 0.4472 0.060 Uiso 1 calc . . R
C4 C 0.44890(16) 0.39923(13) 0.06363(12) 0.0406(3) Uani 1 d . . .
C12 C 0.34566(17) 1.06180(15) 0.49906(14) 0.0494(4) Uani 1 d . . .
H12 H 0.3784 1.1350 0.5131 0.059 Uiso 1 calc . . R
C6 C 0.25937(14) 0.48402(12) 0.11298(11) 0.0335(3) Uani 1 d . . .
C13 C 0.36028(16) 1.00210(16) 0.56686(13) 0.0482(4) Uani 1 d . . .
C22 C -0.13823(18) 0.89649(14) -0.02941(14) 0.0477(4) Uani 1 d . . .
C2 C 0.46612(15) 0.57749(14) 0.17522(13) 0.0439(4) Uani 1 d . . .
H2 H 0.5159 0.6376 0.2146 0.053 Uiso 1 calc . . R
C24 C -0.08664(15) 0.82810(13) 0.10916(12) 0.0374(3) Uani 1 d . . .
C17 C 0.10268(17) 0.54964(15) 0.37762(13) 0.0454(4) Uani 1 d . . .
H17A H 0.1493 0.5366 0.4331 0.054 Uiso 1 calc . . R
H17B H 0.1254 0.4971 0.3199 0.054 Uiso 1 calc . . R
C16 C 0.20126(16) 0.72549(15) 0.44471(12) 0.0437(4) Uani 1 d . . .
H16 H 0.2214 0.6946 0.4954 0.052 Uiso 1 calc . . R
C1 C 0.33314(14) 0.57969(12) 0.17254(11) 0.0332(3) Uani 1 d . . .
C11 C 0.28265(18) 1.01225(14) 0.41142(13) 0.0470(4) Uani 1 d . . .
H11 H 0.2732 1.0529 0.3662 0.056 Uiso 1 calc . . R
C25 C -0.12727(15) 0.81079(14) 0.19946(12) 0.0404(3) Uani 1 d . . .
H25 H -0.2008 0.8417 0.2202 0.049 Uiso 1 calc . . R
C7 C 0.12300(14) 0.47155(12) 0.10502(11) 0.0351(3) Uani 1 d . . .
H7 H 0.0855 0.4076 0.0616 0.042 Uiso 1 calc . . R
C26 C -0.13758(18) 0.75098(16) 0.33952(13) 0.0485(4) Uani 1 d . . .
H26A H -0.2008 0.8039 0.3510 0.058 Uiso 1 calc . . R
H26B H -0.0771 0.7693 0.3956 0.058 Uiso 1 calc . . R
C21 C -0.02986(19) 0.85916(15) -0.07098(13) 0.0481(4) Uani 1 d . . .
H21 H -0.0129 0.8685 -0.1313 0.058 Uiso 1 calc . . R
C9 C -0.13075(16) 0.46427(15) 0.21862(13) 0.0449(4) Uani 1 d . . .
H9A H -0.2192 0.4392 0.2055 0.054 Uiso 1 calc . . R
H9B H -0.0855 0.4023 0.2263 0.054 Uiso 1 calc . . R
C27 C -0.19987(17) 0.63459(18) 0.32620(14) 0.0522(4) Uani 1 d . . .
H27A H -0.2408 0.6321 0.3842 0.063 Uiso 1 calc . . R
H27B H -0.2642 0.6189 0.2728 0.063 Uiso 1 calc . . R
N2 N 0.04884(12) 0.53827(11) 0.15079(9) 0.0340(3) Uani 1 d . . .
N4 N -0.07384(13) 0.75824(11) 0.25347(9) 0.0381(3) Uani 1 d . . .
N3 N 0.13650(13) 0.66230(12) 0.37155(10) 0.0386(3) Uani 1 d . . .
N1 N -0.11375(14) 0.55085(13) 0.30742(11) 0.0456(3) Uani 1 d . . .
N5 N 0.50887(15) 0.30989(12) 0.00541(12) 0.0485(4) Uani 1 d . . .
N6 N 0.42771(16) 1.05335(17) 0.65872(13) 0.0608(5) Uani 1 d . . .
N7 N -0.22133(18) 0.95323(14) -0.07817(14) 0.0601(5) Uani 1 d . . .
O1 O 0.28598(10) 0.66565(9) 0.22024(8) 0.0369(2) Uani 1 d . . .
O3 O 0.10677(10) 0.74312(9) 0.10977(8) 0.0380(2) Uani 1 d . . .
O2 O 0.17409(11) 0.85847(9) 0.30335(8) 0.0395(2) Uani 1 d . . .
O5 O 0.44463(14) 0.23395(12) -0.05295(12) 0.0669(4) Uani 1 d . . .
O8 O -0.31005(17) 0.99580(16) -0.03657(15) 0.0813(5) Uani 1 d . . .
O4 O 0.62439(13) 0.31096(12) 0.01383(12) 0.0627(4) Uani 1 d . . .
O6 O 0.4475(2) 0.99858(18) 0.71597(12) 0.0907(6) Uani 1 d . . .
O9 O -0.20000(19) 0.96050(15) -0.15960(13) 0.0795(5) Uani 1 d . . .
O7 O 0.46604(17) 1.15107(14) 0.67727(13) 0.0799(5) Uani 1 d . . .
K1 K 0.34571(3) 0.85338(3) 0.16307(3) 0.04047(10) Uani 1 d . . .
Ni1 Ni 0.104025(16) 0.698843(15) 0.237338(12) 0.03186(8) Uani 1 d . . .
C1A C 0.0183(4) 0.9318(4) 0.6604(4) 0.1410(16) Uani 1 d . . .
H1AA H 0.0246 0.9563 0.6028 0.212 Uiso 1 calc . . GR
H1AB H 0.1009 0.9326 0.6908 0.212 Uiso 1 calc . . GR
H1AC H -0.0307 0.9801 0.7043 0.212 Uiso 1 calc . . GR
C1B C -0.0412(5) 0.8213(4) 0.6357(3) 0.1352(16) Uani 1 d . . .
N9 N -0.0914(8) 0.7348(4) 0.6140(5) 0.249(4) Uani 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
C20 C19 1.434(2) . ?
C20 C21 1.365(3) . ?
C8 C9 1.521(2) . ?
C8 N2 1.4665(19) . ?
C15 C10 1.432(2) . ?
C15 C14 1.389(2) . ?
C15 C16 1.459(2) . ?
C19 C24 1.437(2) . ?
C19 O3 1.2671(18) . ?
C10 C11 1.429(2) . ?
C10 O2 1.2732(18) . ?
C10 K1 3.4250(16) . ?
C23 C22 1.382(3) . ?
C23 C24 1.400(2) . ?
C5 C4 1.376(2) . ?
C5 C6 1.394(2) . ?
C14 C13 1.382(3) . ?
C3 C4 1.397(2) . ?
C3 C2 1.360(2) . ?
C18 C17 1.517(3) . ?
C18 N1 1.448(2) . ?
C4 N5 1.428(2) . ?
C12 C13 1.383(3) . ?
C12 C11 1.364(3) . ?
C6 C1 1.437(2) . ?
C6 C7 1.452(2) . ?
C13 N6 1.435(2) . ?
C22 C21 1.388(3) . ?
C22 N7 1.434(2) . ?
C2 C1 1.423(2) . ?
C24 C25 1.454(2) . ?
C17 N3 1.466(2) . ?
C16 N3 1.274(2) . ?
C1 O1 1.2715(18) . ?
C1 K1 3.4755(15) . ?
C25 N4 1.275(2) . ?
C7 N2 1.274(2) . ?
C26 C27 1.530(3) . ?
C26 N4 1.465(2) . ?
C9 N1 1.437(2) . ?
C27 N1 1.427(2) . ?
N2 Ni1 2.1036(13) . ?
N4 Ni1 2.0920(13) . ?
N3 Ni1 2.1071(13) . ?
N5 O5 1.232(2) . ?
N5 O4 1.234(2) . ?
N5 K1 3.2777(15) 2_665 ?
N6 O6 1.219(3) . ?
N6 O7 1.226(3) . ?
N6 K1 3.3360(17) 2_676 ?
N7 O8 1.228(3) . ?
N7 O9 1.228(3) . ?
N7 K1 3.3073(17) 2_575 ?
O1 K1 2.7455(12) . ?
O1 Ni1 2.0325(11) . ?
O3 K1 2.7946(12) . ?
O3 Ni1 2.0481(11) . ?
O2 K1 2.7944(12) . ?
O2 Ni1 2.0555(11) . ?
O5 K1 2.9259(14) 2_665 ?
O8 K1 2.9738(16) 2_575 ?
O4 K1 2.8741(15) 2_665 ?
O6 K1 2.9513(17) 2_676 ?
O9 K1 2.9038(17) 2_575 ?
O7 K1 2.9732(18) 2_676 ?
K1 N5 3.2777(15) 2_665 ?
K1 N6 3.3360(17) 2_676 ?
K1 N7 3.3073(17) 2_575 ?
K1 O5 2.9259(14) 2_665 ?
K1 O8 2.9737(17) 2_575 ?
K1 O4 2.8741(15) 2_665 ?
K1 O6 2.9512(17) 2_676 ?
K1 O9 2.9037(17) 2_575 ?
K1 O7 2.9732(18) 2_676 ?
C1A C1B 1.437(7) . ?
C1B N9 1.140(7) . ?

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
C21 C20 C19 121.64(17) . . ?
N2 C8 C9 109.77(13) . . ?
C10 C15 C16 123.90(14) . . ?
C14 C15 C10 119.37(16) . . ?
C14 C15 C16 116.72(16) . . ?
C20 C19 C24 117.11(14) . . ?
O3 C19 C20 118.85(15) . . ?
O3 C19 C24 124.04(14) . . ?
C15 C10 K1 128.95(10) . . ?
C11 C10 C15 117.03(15) . . ?
C11 C10 K1 90.65(10) . . ?
O2 C10 C15 123.85(15) . . ?
O2 C10 C11 119.12(15) . . ?
O2 C10 K1 50.54(8) . . ?
C22 C23 C24 120.23(17) . . ?
C4 C5 C6 120.79(14) . . ?
C13 C14 C15 120.97(18) . . ?
C2 C3 C4 119.43(15) . . ?
N1 C18 C17 113.00(14) . . ?
C5 C4 C3 120.95(15) . . ?
C5 C4 N5 119.85(15) . . ?
C3 C4 N5 119.17(15) . . ?
C11 C12 C13 119.31(17) . . ?
C5 C6 C1 119.39(14) . . ?
C5 C6 C7 116.55(13) . . ?
C1 C6 C7 124.06(13) . . ?
C14 C13 C12 121.05(16) . . ?
C14 C13 N6 119.37(19) . . ?
C12 C13 N6 119.57(18) . . ?
C23 C22 C21 121.25(16) . . ?
C23 C22 N7 119.02(18) . . ?
C21 C22 N7 119.71(18) . . ?
C3 C2 C1 122.20(15) . . ?
C19 C24 C25 123.54(14) . . ?
C23 C24 C19 119.75(15) . . ?
C23 C24 C25 116.70(15) . . ?
N3 C17 C18 110.88(15) . . ?
N3 C16 C15 127.77(16) . . ?
C6 C1 K1 130.25(10) . . ?
C2 C1 C6 117.22(13) . . ?
C2 C1 K1 92.83(10) . . ?
O1 C1 C6 123.57(13) . . ?
O1 C1 C2 119.18(13) . . ?
O1 C1 K1 45.83(8) . . ?
C12 C11 C10 122.26(18) . . ?
N4 C25 C24 127.60(15) . . ?
N2 C7 C6 127.41(14) . . ?
N4 C26 C27 110.70(14) . . ?
C20 C21 C22 119.94(17) . . ?
N1 C9 C8 112.79(14) . . ?
N1 C27 C26 113.36(15) . . ?
C8 N2 Ni1 119.41(10) . . ?
C7 N2 C8 115.52(13) . . ?
C7 N2 Ni1 124.81(10) . . ?
C25 N4 C26 116.10(14) . . ?
C25 N4 Ni1 125.29(11) . . ?
C26 N4 Ni1 118.23(11) . . ?
C17 N3 Ni1 118.52(10) . . ?
C16 N3 C17 115.93(14) . . ?
C16 N3 Ni1 124.61(12) . . ?
C9 N1 C18 117.99(15) . . ?
C27 N1 C18 119.38(15) . . ?
C27 N1 C9 119.66(15) . . ?
C4 N5 K1 165.66(12) . 2_665 ?
O5 N5 C4 119.52(15) . . ?
O5 N5 O4 121.26(15) . . ?
O5 N5 K1 62.73(9) . 2_665 ?
O4 N5 C4 119.22(15) . . ?
O4 N5 K1 60.32(9) . 2_665 ?
C13 N6 K1 163.55(12) . 2_676 ?
O6 N6 C13 119.48(19) . . ?
O6 N6 O7 121.40(18) . . ?
O6 N6 K1 61.31(11) . 2_676 ?
O7 N6 C13 119.1(2) . . ?
O7 N6 K1 62.38(11) . 2_676 ?
C22 N7 K1 162.39(12) . 2_575 ?
O8 N7 C22 119.25(19) . . ?
O8 N7 K1 63.67(10) . 2_575 ?
O9 N7 C22 119.1(2) . . ?
O9 N7 O8 121.64(18) . . ?
O9 N7 K1 60.38(11) . 2_575 ?
C1 O1 K1 114.76(10) . . ?
C1 O1 Ni1 130.88(10) . . ?
Ni1 O1 K1 93.59(4) . . ?
C19 O3 K1 116.39(10) . . ?
C19 O3 Ni1 130.60(10) . . ?
Ni1 O3 K1 91.82(4) . . ?
C10 O2 K1 108.86(10) . . ?
C10 O2 Ni1 130.35(11) . . ?
Ni1 O2 K1 91.67(4) . . ?
N5 O5 K1 95.29(10) . 2_665 ?
N7 O8 K1 94.60(12) . 2_575 ?
N5 O4 K1 97.79(11) . 2_665 ?
N6 O6 K1 97.44(13) . 2_676 ?
N7 O9 K1 98.04(14) . 2_575 ?
N6 O7 K1 96.19(14) . 2_676 ?
N5 K1 N6 102.66(4) 2_665 2_676 ?
N5 K1 N7 110.17(5) 2_665 2_575 ?
N7 K1 N6 114.83(5) 2_575 2_676 ?
O1 K1 N5 84.84(4) . 2_665 ?
O1 K1 N6 93.20(5) . 2_676 ?
O1 K1 N7 142.94(4) . 2_575 ?
O1 K1 O3 60.62(3) . . ?
O1 K1 O2 60.41(3) . . ?
O1 K1 O5 95.34(4) . 2_665 ?
O1 K1 O8 153.05(4) . 2_575 ?
O1 K1 O4 80.29(4) . 2_665 ?
O1 K1 O6 114.45(5) . 2_676 ?
O1 K1 O9 130.43(5) . 2_575 ?
O1 K1 O7 72.66(4) . 2_676 ?
O3 K1 N5 96.62(4) . 2_665 ?
O3 K1 N6 145.91(4) . 2_676 ?
O3 K1 N7 83.56(4) . 2_575 ?
O3 K1 O5 118.58(4) . 2_665 ?
O3 K1 O8 93.89(4) . 2_575 ?
O3 K1 O4 75.70(4) . 2_665 ?
O3 K1 O6 159.14(5) . 2_676 ?
O3 K1 O9 80.14(5) . 2_575 ?
O3 K1 O7 130.53(5) . 2_676 ?
O2 K1 N5 144.18(4) . 2_665 ?
O2 K1 N6 88.62(4) . 2_676 ?
O2 K1 N7 94.91(5) . 2_575 ?
O2 K1 O3 60.23(3) . . ?
O2 K1 O5 153.87(4) . 2_665 ?
O2 K1 O8 116.61(5) . 2_575 ?
O2 K1 O4 130.86(4) . 2_665 ?
O2 K1 O6 99.24(5) . 2_676 ?
O2 K1 O9 74.67(5) . 2_575 ?
O2 K1 O7 83.84(5) . 2_676 ?
O5 K1 N5 21.98(4) 2_665 2_665 ?
O5 K1 N6 82.84(5) 2_665 2_676 ?
O5 K1 N7 111.10(5) 2_665 2_575 ?
O5 K1 O8 89.37(6) 2_665 2_575 ?
O5 K1 O6 81.31(6) 2_665 2_676 ?
O5 K1 O7 79.21(5) 2_665 2_676 ?
O8 K1 N5 90.04(5) 2_575 2_665 ?
O8 K1 N6 113.73(6) 2_575 2_676 ?
O8 K1 N7 21.73(5) 2_575 2_575 ?
O4 K1 N5 21.89(4) 2_665 2_665 ?
O4 K1 N6 124.08(4) 2_665 2_676 ?
O4 K1 N7 101.00(5) 2_665 2_575 ?
O4 K1 O5 43.48(4) 2_665 2_665 ?
O4 K1 O8 85.14(6) 2_665 2_575 ?
O4 K1 O6 124.68(5) 2_665 2_676 ?
O4 K1 O9 120.03(5) 2_665 2_575 ?
O4 K1 O7 112.93(5) 2_665 2_676 ?
O6 K1 N5 103.23(6) 2_676 2_665 ?
O6 K1 N6 21.25(5) 2_676 2_676 ?
O6 K1 N7 95.43(6) 2_676 2_575 ?
O6 K1 O8 92.48(6) 2_676 2_575 ?
O6 K1 O7 42.19(6) 2_676 2_676 ?
O9 K1 N5 131.61(5) 2_575 2_665 ?
O9 K1 N6 106.22(5) 2_575 2_676 ?
O9 K1 N7 21.58(5) 2_575 2_575 ?
O9 K1 O5 131.44(5) 2_575 2_665 ?
O9 K1 O8 42.79(6) 2_575 2_575 ?
O9 K1 O6 91.25(6) 2_575 2_676 ?
O9 K1 O7 124.35(5) 2_575 2_676 ?
O7 K1 N5 94.41(5) 2_676 2_665 ?
O7 K1 N6 21.43(5) 2_676 2_676 ?
O7 K1 N7 135.94(5) 2_676 2_575 ?
O7 K1 O8 134.21(6) 2_676 2_575 ?
N2 Ni1 N3 98.84(5) . . ?
N2 Ni1 K1 118.29(4) . . ?
N4 Ni1 N2 98.59(5) . . ?
N4 Ni1 N3 100.01(5) . . ?
N4 Ni1 K1 119.90(4) . . ?
N3 Ni1 K1 117.21(4) . . ?
O1 Ni1 N2 88.62(5) . . ?
O1 Ni1 N4 170.87(5) . . ?
O1 Ni1 N3 84.29(5) . . ?
O1 Ni1 O3 86.52(4) . . ?
O1 Ni1 O2 85.97(4) . . ?
O1 Ni1 K1 51.18(3) . . ?
O3 Ni1 N2 85.89(5) . . ?
O3 Ni1 N4 88.40(5) . . ?
O3 Ni1 N3 169.55(5) . . ?
O3 Ni1 O2 86.22(5) . . ?
O3 Ni1 K1 52.59(3) . . ?
O2 Ni1 N2 170.69(5) . . ?
O2 Ni1 N4 86.12(5) . . ?
O2 Ni1 N3 88.17(5) . . ?
O2 Ni1 K1 52.59(3) . . ?
N9 C1B C1A 177.7(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.500 414.9 13.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
