# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_bn_niclapsc_100
_database_code_depnum_ccdc_archive 'CCDC 2007019'
loop_
_audit_author_name
_audit_author_address
'Wojciech Nitek'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;

_audit_creation_date             2018-07-26T00:01:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C11 H21 Cl N8 Ni O8'
_chemical_formula_sum            'C11 H21 Cl N8 Ni O8'
_chemical_formula_weight         487.52

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.91300(10)
_cell_length_b                   12.3410(2)
_cell_length_c                   12.6390(2)
_cell_angle_alpha                114.8010(10)
_cell_angle_beta                 93.9460(10)
_cell_angle_gamma                103.7760(10)
_cell_volume                     933.10(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4125
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

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

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.155
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.09
1 -2 0 0.1
0 1 0 0.08
0 0 -1 0.065
0 0 1 0.09


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

_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.59
_shelx_estimated_absorpt_T_max   0.831

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.0695474
_diffrn_orient_matrix_ub_12      0.0775251
_diffrn_orient_matrix_ub_13      0.0748127
_diffrn_orient_matrix_ub_21      0.0204615
_diffrn_orient_matrix_ub_22      -0.0521111
_diffrn_orient_matrix_ub_23      0.0402363
_diffrn_orient_matrix_ub_31      0.1333014
_diffrn_orient_matrix_ub_32      -0.0010967
_diffrn_orient_matrix_ub_33      -0.0258669
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_number            7571
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.091
_diffrn_reflns_theta_max         27.451
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_coverage         0
_reflns_number_total             4237
_reflns_number_gt                4058
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+0.7484P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0390(14)
_refine_ls_number_reflns         4237
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0523
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.41
_refine_diff_density_rms         0.054

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C0 C 0.2403(2) 0.49120(13) -0.06528(12) 0.0120(3) Uani 1 1 d . . . . .
H0 H 0.235 0.4861 -0.1426 0.014 Uiso 1 1 calc R U . . .
C1 C 0.3389(2) 0.60436(13) 0.03361(12) 0.0110(2) Uani 1 1 d . . . . .
H1 H 0.4008 0.6769 0.025 0.013 Uiso 1 1 calc R U . . .
C2 C 0.1496(2) 0.38571(13) -0.05164(11) 0.0110(2) Uani 1 1 d . . . . .
H2 H 0.0834 0.3081 -0.1187 0.013 Uiso 1 1 calc R U . . .
C3 C 0.34419(19) 0.60811(12) 0.14570(11) 0.0088(2) Uani 1 1 d . . . . .
C4 C 0.15857(19) 0.39707(12) 0.06363(11) 0.0087(2) Uani 1 1 d . . . . .
C5 C 0.4486(2) 0.71978(12) 0.25916(11) 0.0095(2) Uani 1 1 d . . . . .
C6 C 0.06487(19) 0.29527(12) 0.09402(11) 0.0090(2) Uani 1 1 d . . . . .
C7 C 0.5522(2) 0.84200(13) 0.26172(12) 0.0142(3) Uani 1 1 d . . . . .
H7A H 0.5567 0.9101 0.3393 0.021 Uiso 1 1 calc R U . . .
H7B H 0.4771 0.8517 0.1993 0.021 Uiso 1 1 calc R U . . .
H7C H 0.6907 0.8443 0.2483 0.021 Uiso 1 1 calc R U . . .
C8 C -0.0411(2) 0.16584(12) -0.00038(12) 0.0136(3) Uani 1 1 d . . . . .
H8A H -0.0069 0.1575 -0.0769 0.02 Uiso 1 1 calc R U . . .
H8B H -0.1882 0.1498 -0.0056 0.02 Uiso 1 1 calc R U . . .
H8C H 0.0022 0.1054 0.0194 0.02 Uiso 1 1 calc R U . . .
C9 C 0.50139(19) 0.74417(12) 0.54795(11) 0.0086(2) Uani 1 1 d . . . . .
C10 C 0.02595(19) 0.27770(12) 0.36344(11) 0.0093(2) Uani 1 1 d . . . . .
N0 N 0.25480(16) 0.50592(10) 0.15809(9) 0.0083(2) Uani 1 1 d . . . . .
N1 N 0.43897(17) 0.69729(10) 0.34976(10) 0.0088(2) Uani 1 1 d . . . . .
N2 N 0.08618(16) 0.32936(10) 0.20712(9) 0.0082(2) Uani 1 1 d . . . . .
N3 N 0.52954(18) 0.78429(11) 0.46164(10) 0.0103(2) Uani 1 1 d . . . . .
N4 N 0.00655(18) 0.24206(11) 0.24328(10) 0.0103(2) Uani 1 1 d . . . . .
N5 N 0.59653(18) 0.82913(11) 0.65733(10) 0.0114(2) Uani 1 1 d . . . . .
N6 N -0.06986(19) 0.18522(11) 0.38815(11) 0.0128(2) Uani 1 1 d . . . . .
O1 O 0.39341(14) 0.63638(8) 0.52144(8) 0.00977(18) Uani 1 1 d . . . . .
O2 O 0.12487(15) 0.38424(9) 0.43827(8) 0.01171(19) Uani 1 1 d . . . . .
O3 O 0.52499(15) 0.46389(9) 0.32281(9) 0.01054(19) Uani 1 1 d . . . . .
O4 O 0.00825(15) 0.56744(9) 0.34871(9) 0.01045(19) Uani 1 1 d . . . . .
Ni1 Ni 0.27089(2) 0.52045(2) 0.32463(2) 0.00736(6) Uani 1 1 d . . . . .
N7 N 0.10065(18) 0.89343(10) 0.37220(10) 0.0116(2) Uani 1 1 d . . . . .
O6 O 0.22242(19) 0.95930(10) 0.46892(10) 0.0250(3) Uani 1 1 d . . . . .
O7 O 0.10082(18) 0.92743(10) 0.29212(9) 0.0207(2) Uani 1 1 d . . . . .
O8 O -0.02381(16) 0.79222(9) 0.35587(9) 0.0160(2) Uani 1 1 d . . . . .
O5 O 0.31399(17) -0.01975(10) -0.14085(9) 0.0156(2) Uani 1 1 d . . . . .
Cl1 Cl 0.48125(5) 0.20891(3) 0.10800(3) 0.01313(8) Uani 1 1 d . . . . .
H3 H 0.600(3) 0.8532(19) 0.4764(16) 0.019(5) Uiso 1 1 d . . . . .
H3A H 0.553(3) 0.450(2) 0.376(2) 0.031(6) Uiso 1 1 d . . . . .
H3B H 0.522(3) 0.402(2) 0.262(2) 0.031(6) Uiso 1 1 d . . . . .
H4 H -0.068(3) 0.1729(18) 0.1971(16) 0.014(4) Uiso 1 1 d . . . . .
H4A H 0.007(3) 0.633(2) 0.3475(19) 0.032(6) Uiso 1 1 d . . . . .
H4B H -0.033(3) 0.572(2) 0.409(2) 0.029(5) Uiso 1 1 d . . . . .
H5A H 0.676(3) 0.8962(19) 0.6677(17) 0.020(5) Uiso 1 1 d . . . . .
H5B H 0.582(3) 0.8105(18) 0.7158(18) 0.022(5) Uiso 1 1 d . . . . .
H6A H -0.051(3) 0.1933(17) 0.4579(18) 0.017(4) Uiso 1 1 d . . . . .
H6B H -0.134(3) 0.117(2) 0.3324(19) 0.023(5) Uiso 1 1 d . . . . .
H1WA H 0.344(3) 0.047(2) -0.075(2) 0.034(6) Uiso 1 1 d . . . . .
H1WB H 0.383(4) -0.060(2) -0.133(2) 0.036(6) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C0 C2 1.3900(19) . ?
C0 C1 1.3936(19) . ?
C0 H0 0.95 . ?
C1 C3 1.3955(18) . ?
C1 H1 0.95 . ?
C2 C4 1.3993(17) . ?
C2 H2 0.95 . ?
C3 N0 1.3435(16) . ?
C3 C5 1.4841(18) . ?
C4 N0 1.3387(17) . ?
C4 C6 1.4823(17) . ?
C5 N1 1.2888(17) . ?
C5 C7 1.4935(18) . ?
C6 N2 1.2957(17) . ?
C6 C8 1.4951(18) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 O1 1.2481(16) . ?
C9 N5 1.3317(17) . ?
C9 N3 1.3818(16) . ?
C10 O2 1.2371(16) . ?
C10 N6 1.3440(17) . ?
C10 N4 1.3790(17) . ?
N0 Ni1 2.0289(11) . ?
N1 N3 1.3522(15) . ?
N1 Ni1 2.0914(11) . ?
N2 N4 1.3557(15) . ?
N2 Ni1 2.1826(11) . ?
N3 H3 0.81(2) . ?
N4 H4 0.815(19) . ?
N5 H5A 0.83(2) . ?
N5 H5B 0.87(2) . ?
N6 H6A 0.84(2) . ?
N6 H6B 0.83(2) . ?
O1 Ni1 2.2581(9) . ?
O3 Ni1 2.0369(10) . ?
O3 H3A 0.79(2) . ?
O3 H3B 0.82(2) . ?
O4 Ni1 2.0383(10) . ?
O4 H4A 0.82(2) . ?
O4 H4B 0.81(2) . ?
N7 O7 1.2478(15) . ?
N7 O6 1.2501(16) . ?
N7 O8 1.2612(15) . ?
O5 H1WA 0.86(2) . ?
O5 H1WB 0.80(3) . ?

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
C2 C0 C1 120.49(12) . . ?
C2 C0 H0 119.8 . . ?
C1 C0 H0 119.8 . . ?
C0 C1 C3 118.12(12) . . ?
C0 C1 H1 120.9 . . ?
C3 C1 H1 120.9 . . ?
C0 C2 C4 118.14(12) . . ?
C0 C2 H2 120.9 . . ?
C4 C2 H2 120.9 . . ?
N0 C3 C1 120.98(12) . . ?
N0 C3 C5 114.23(11) . . ?
C1 C3 C5 124.77(12) . . ?
N0 C4 C2 120.97(12) . . ?
N0 C4 C6 113.94(11) . . ?
C2 C4 C6 125.08(12) . . ?
N1 C5 C3 112.63(11) . . ?
N1 C5 C7 126.13(12) . . ?
C3 C5 C7 121.23(11) . . ?
N2 C6 C4 113.94(11) . . ?
N2 C6 C8 124.73(12) . . ?
C4 C6 C8 121.33(11) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 N5 124.83(12) . . ?
O1 C9 N3 120.66(12) . . ?
N5 C9 N3 114.51(12) . . ?
O2 C10 N6 125.10(12) . . ?
O2 C10 N4 121.86(12) . . ?
N6 C10 N4 113.03(12) . . ?
C4 N0 C3 121.28(11) . . ?
C4 N0 Ni1 120.60(9) . . ?
C3 N0 Ni1 118.12(9) . . ?
C5 N1 N3 122.80(11) . . ?
C5 N1 Ni1 119.06(9) . . ?
N3 N1 Ni1 118.12(8) . . ?
C6 N2 N4 118.07(11) . . ?
C6 N2 Ni1 116.82(9) . . ?
N4 N2 Ni1 124.90(8) . . ?
N1 N3 C9 114.91(11) . . ?
N1 N3 H3 122.4(13) . . ?
C9 N3 H3 122.5(13) . . ?
N2 N4 C10 118.56(11) . . ?
N2 N4 H4 122.0(13) . . ?
C10 N4 H4 118.7(13) . . ?
C9 N5 H5A 119.8(13) . . ?
C9 N5 H5B 119.0(13) . . ?
H5A N5 H5B 121.0(18) . . ?
C10 N6 H6A 120.4(13) . . ?
C10 N6 H6B 118.6(14) . . ?
H6A N6 H6B 120.3(18) . . ?
C9 O1 Ni1 113.19(8) . . ?
Ni1 O3 H3A 114.7(16) . . ?
Ni1 O3 H3B 114.6(15) . . ?
H3A O3 H3B 106(2) . . ?
Ni1 O4 H4A 115.7(15) . . ?
Ni1 O4 H4B 116.9(15) . . ?
H4A O4 H4B 105(2) . . ?
N0 Ni1 O3 94.56(4) . . ?
N0 Ni1 O4 94.59(4) . . ?
O3 Ni1 O4 170.11(4) . . ?
N0 Ni1 N1 75.82(4) . . ?
O3 Ni1 N1 91.77(4) . . ?
O4 Ni1 N1 94.10(4) . . ?
N0 Ni1 N2 74.49(4) . . ?
O3 Ni1 N2 90.89(4) . . ?
O4 Ni1 N2 87.95(4) . . ?
N1 Ni1 N2 150.31(4) . . ?
N0 Ni1 O1 148.84(4) . . ?
O3 Ni1 O1 84.80(4) . . ?
O4 Ni1 O1 89.30(4) . . ?
N1 Ni1 O1 73.07(4) . . ?
N2 Ni1 O1 136.62(4) . . ?
O7 N7 O6 120.48(12) . . ?
O7 N7 O8 119.88(12) . . ?
O6 N7 O8 119.65(11) . . ?
H1WA O5 H1WB 106(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C0 C1 C3 0.2(2) . . . . ?
C1 C0 C2 C4 0.7(2) . . . . ?
C0 C1 C3 N0 -0.74(19) . . . . ?
C0 C1 C3 C5 177.87(12) . . . . ?
C0 C2 C4 N0 -1.14(19) . . . . ?
C0 C2 C4 C6 178.08(12) . . . . ?
N0 C3 C5 N1 1.75(16) . . . . ?
C1 C3 C5 N1 -176.94(12) . . . . ?
N0 C3 C5 C7 -178.75(12) . . . . ?
C1 C3 C5 C7 2.6(2) . . . . ?
N0 C4 C6 N2 2.00(16) . . . . ?
C2 C4 C6 N2 -177.27(12) . . . . ?
N0 C4 C6 C8 -177.32(12) . . . . ?
C2 C4 C6 C8 3.4(2) . . . . ?
C2 C4 N0 C3 0.67(19) . . . . ?
C6 C4 N0 C3 -178.63(11) . . . . ?
C2 C4 N0 Ni1 -178.94(9) . . . . ?
C6 C4 N0 Ni1 1.75(15) . . . . ?
C1 C3 N0 C4 0.29(19) . . . . ?
C5 C3 N0 C4 -178.45(11) . . . . ?
C1 C3 N0 Ni1 179.92(9) . . . . ?
C5 C3 N0 Ni1 1.17(14) . . . . ?
C3 C5 N1 N3 177.67(11) . . . . ?
C7 C5 N1 N3 -1.8(2) . . . . ?
C3 C5 N1 Ni1 -3.86(15) . . . . ?
C7 C5 N1 Ni1 176.67(10) . . . . ?
C4 C6 N2 N4 -179.50(11) . . . . ?
C8 C6 N2 N4 -0.20(19) . . . . ?
C4 C6 N2 Ni1 -4.53(14) . . . . ?
C8 C6 N2 Ni1 174.76(10) . . . . ?
C5 N1 N3 C9 179.29(12) . . . . ?
Ni1 N1 N3 C9 0.81(15) . . . . ?
O1 C9 N3 N1 -2.41(18) . . . . ?
N5 C9 N3 N1 177.92(11) . . . . ?
C6 N2 N4 C10 -179.14(12) . . . . ?
Ni1 N2 N4 C10 6.34(16) . . . . ?
O2 C10 N4 N2 -4.86(19) . . . . ?
N6 C10 N4 N2 176.03(11) . . . . ?
N5 C9 O1 Ni1 -177.72(10) . . . . ?
N3 C9 O1 Ni1 2.64(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 Cl1 0.95 2.67 3.5301(13) 151.6 2_665
C7 H7A O6 0.98 2.42 3.2369(18) 140.8 2_676
C7 H7B O5 0.98 2.63 3.1688(17) 114.6 2_665
C8 H8A O7 0.98 2.44 3.3309(17) 150.7 2_565
C8 H8B Cl1 0.98 2.86 3.7292(14) 148.2 1_455
N3 H3 O6 0.81(2) 2.13(2) 2.9330(15) 174.5(18) 2_676
O3 H3A O1 0.79(2) 2.05(2) 2.8192(13) 164(2) 2_666
O3 H3B Cl1 0.82(2) 2.29(2) 3.1034(10) 170(2) .
N4 H4 O5 0.815(19) 2.038(19) 2.8006(16) 155.6(17) 2
O4 H4A O8 0.82(2) 1.99(2) 2.7995(14) 173(2) .
O4 H4B O2 0.81(2) 1.97(2) 2.7761(14) 169(2) 2_566
N5 H5A O7 0.83(2) 2.18(2) 3.0038(16) 175.2(18) 2_676
N5 H5B Cl1 0.87(2) 2.40(2) 3.2519(12) 169.7(17) 2_666
N6 H6A O6 0.84(2) 2.521(19) 3.1025(16) 127.2(15) 2_566
N6 H6A O8 0.84(2) 2.30(2) 3.1358(16) 174.8(17) 2_566
N6 H6B O5 0.83(2) 2.30(2) 3.0109(16) 144.3(18) 2
O5 H1WA Cl1 0.86(2) 2.27(2) 3.1132(11) 168(2) .
O5 H1WB Cl1 0.80(3) 2.37(3) 3.1514(12) 167(2) 2_655

####################################################################### 
# 
# 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_NidapscNCS2
_database_code_depnum_ccdc_archive 'CCDC 2008477'
loop_
_audit_author_name
_audit_author_address
'Mateusz Reczynski'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H15 N9 Ni O2 S2'
_chemical_formula_weight         452.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   7.974(6)
_cell_length_b                   16.537(13)
_cell_length_c                   15.153(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.96(3)
_cell_angle_gamma                90
_cell_volume                     1955(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    118(2)
_cell_measurement_reflns_used    3011
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      25.04

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.235
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6207
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      118(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15234
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.463
_diffrn_reflns_theta_max         25.057
_diffrn_reflns_theta_full        25.057
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3459
_reflns_number_gt                2511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+1.0573P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3459
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C0 C 0.6461(5) 0.2923(3) 0.5099(3) 0.0540(12) Uani 1 1 d . . . . .
H0 H 0.6336 0.2674 0.4524 0.065 Uiso 1 1 calc R U . . .
C01 C 0.4617(5) 0.5697(2) 0.7412(2) 0.0365(9) Uani 1 1 d . . . . .
C1 C 0.5288(5) 0.2766(2) 0.5630(2) 0.0439(10) Uani 1 1 d . . . . .
H1 H 0.4361 0.2405 0.5430 0.053 Uiso 1 1 calc R U . . .
C2 C 0.7818(5) 0.3441(2) 0.5401(2) 0.0456(10) Uani 1 1 d . . . . .
H2 H 0.8637 0.3547 0.5041 0.055 Uiso 1 1 calc R U . . .
C02 C 0.9590(5) 0.2839(2) 0.8813(2) 0.0356(9) Uani 1 1 d . . . . .
C3 C 0.5488(4) 0.3148(2) 0.6464(2) 0.0302(8) Uani 1 1 d . . . . .
C4 C 0.7963(4) 0.3805(2) 0.6241(2) 0.0313(8) Uani 1 1 d . . . . .
C5 C 0.4295(4) 0.3056(2) 0.7091(2) 0.0317(8) Uani 1 1 d . . . . .
C6 C 0.9327(4) 0.4386(2) 0.6652(2) 0.0312(8) Uani 1 1 d . . . . .
C7 C 0.2742(5) 0.2520(3) 0.6861(3) 0.0459(10) Uani 1 1 d . . . . .
H7A H 0.1958 0.2644 0.7262 0.069 Uiso 1 1 calc R U . . .
H7B H 0.3097 0.1953 0.6937 0.069 Uiso 1 1 calc R U . . .
H7C H 0.2160 0.2614 0.6234 0.069 Uiso 1 1 calc R U . . .
C8 C 1.0770(5) 0.4606(3) 0.6208(3) 0.0497(11) Uani 1 1 d . . . . .
H8A H 1.0769 0.4245 0.5696 0.075 Uiso 1 1 calc R U . . .
H8B H 1.1859 0.4553 0.6644 0.075 Uiso 1 1 calc R U . . .
H8C H 1.0629 0.5166 0.5995 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4315(5) 0.4029(2) 0.9163(2) 0.0330(8) Uani 1 1 d . . . . .
C10 C 0.9978(5) 0.5441(2) 0.8719(2) 0.0366(9) Uani 1 1 d . . . . .
N0 N 0.6801(3) 0.36536(16) 0.67494(17) 0.0283(6) Uani 1 1 d . . . . .
N1 N 0.4732(3) 0.34793(16) 0.78114(18) 0.0291(6) Uani 1 1 d . . . . .
N01 N 0.5602(4) 0.5182(2) 0.7490(2) 0.0486(9) Uani 1 1 d . . . . .
N2 N 0.9139(3) 0.46656(17) 0.74208(18) 0.0314(7) Uani 1 1 d . . . . .
N02 N 0.8590(4) 0.3336(2) 0.8649(2) 0.0436(8) Uani 1 1 d . . . . .
N3 N 0.3752(4) 0.35058(17) 0.84501(18) 0.0350(7) Uani 1 1 d . . . . .
H3 H 0.3000 0.3131 0.8476 0.042 Uiso 1 1 d R U . . .
N4 N 1.0266(4) 0.52091(18) 0.78871(19) 0.0376(8) Uani 1 1 d . . . . .
H4 H 1.1087 0.5436 0.7672 0.045 Uiso 1 1 d R U . . .
N5 N 0.3271(4) 0.40934(19) 0.9751(2) 0.0451(8) Uani 1 1 d . . . . .
H5A H 0.3525 0.4467 1.0164 0.054 Uiso 1 1 d R U . . .
H5B H 0.2294 0.3839 0.9637 0.054 Uiso 1 1 d R U . . .
N6 N 1.1061(4) 0.6015(2) 0.9133(2) 0.0522(9) Uani 1 1 d . . . . .
H6A H 1.1157 0.6042 0.9716 0.063 Uiso 1 1 d R U . . .
H6B H 1.1873 0.6181 0.8871 0.063 Uiso 1 1 d R U . . .
O1 O 0.5688(3) 0.43854(16) 0.92476(17) 0.0448(7) Uani 1 1 d . . . . .
O2 O 0.8821(3) 0.51424(17) 0.90287(17) 0.0481(7) Uani 1 1 d . . . . .
S01 S 0.31796(13) 0.64253(6) 0.72799(8) 0.0499(3) Uani 1 1 d . . . . .
S02 S 1.10784(13) 0.21335(7) 0.90581(8) 0.0560(3) Uani 1 1 d . . . . .
Ni1 Ni 0.70387(6) 0.42170(3) 0.79612(3) 0.03275(15) Uani 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
C0 C1 1.378(5) . ?
C0 C2 1.382(5) . ?
C0 H0 0.9500 . ?
C01 N01 1.149(5) . ?
C01 S01 1.645(4) . ?
C1 C3 1.391(5) . ?
C1 H1 0.9500 . ?
C2 C4 1.391(5) . ?
C2 H2 0.9500 . ?
C02 N02 1.136(5) . ?
C02 S02 1.651(4) . ?
C3 N0 1.340(4) . ?
C3 C5 1.486(5) . ?
C4 N0 1.345(4) . ?
C4 C6 1.488(5) . ?
C5 N1 1.283(4) . ?
C5 C7 1.503(5) . ?
C6 N2 1.291(4) . ?
C6 C8 1.493(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O1 1.226(4) . ?
C9 N5 1.344(4) . ?
C9 N3 1.385(4) . ?
C10 O2 1.222(4) . ?
C10 N6 1.347(5) . ?
C10 N4 1.382(4) . ?
N0 Ni1 2.033(3) . ?
N1 N3 1.365(4) . ?
N1 Ni1 2.179(3) . ?
N01 Ni1 2.007(4) . ?
N2 N4 1.361(4) . ?
N2 Ni1 2.143(3) . ?
N02 Ni1 2.051(4) . ?
N3 H3 0.8687 . ?
N4 H4 0.8734 . ?
N5 H5A 0.8733 . ?
N5 H5B 0.8703 . ?
N6 H6A 0.8718 . ?
N6 H6B 0.8717 . ?

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
C1 C0 C2 120.2(4) . . ?
C1 C0 H0 119.9 . . ?
C2 C0 H0 119.9 . . ?
N01 C01 S01 178.7(4) . . ?
C0 C1 C3 118.7(4) . . ?
C0 C1 H1 120.6 . . ?
C3 C1 H1 120.6 . . ?
C0 C2 C4 118.8(4) . . ?
C0 C2 H2 120.6 . . ?
C4 C2 H2 120.6 . . ?
N02 C02 S02 178.7(4) . . ?
N0 C3 C1 120.7(3) . . ?
N0 C3 C5 114.7(3) . . ?
C1 C3 C5 124.5(3) . . ?
N0 C4 C2 120.5(3) . . ?
N0 C4 C6 114.3(3) . . ?
C2 C4 C6 125.2(3) . . ?
N1 C5 C3 113.0(3) . . ?
N1 C5 C7 125.8(3) . . ?
C3 C5 C7 121.2(3) . . ?
N2 C6 C4 113.4(3) . . ?
N2 C6 C8 124.2(3) . . ?
C4 C6 C8 122.3(3) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 N5 123.8(3) . . ?
O1 C9 N3 121.3(3) . . ?
N5 C9 N3 114.9(3) . . ?
O2 C10 N6 124.6(3) . . ?
O2 C10 N4 121.3(3) . . ?
N6 C10 N4 114.1(3) . . ?
C3 N0 C4 121.0(3) . . ?
C3 N0 Ni1 119.9(2) . . ?
C4 N0 Ni1 119.0(2) . . ?
C5 N1 N3 121.7(3) . . ?
C5 N1 Ni1 118.0(2) . . ?
N3 N1 Ni1 120.2(2) . . ?
C01 N01 Ni1 162.7(3) . . ?
C6 N2 N4 121.2(3) . . ?
C6 N2 Ni1 117.8(2) . . ?
N4 N2 Ni1 121.0(2) . . ?
C02 N02 Ni1 161.3(3) . . ?
N1 N3 C9 115.6(3) . . ?
N1 N3 H3 120.8 . . ?
C9 N3 H3 121.7 . . ?
N2 N4 C10 116.1(3) . . ?
N2 N4 H4 123.7 . . ?
C10 N4 H4 120.0 . . ?
C9 N5 H5A 116.6 . . ?
C9 N5 H5B 118.9 . . ?
H5A N5 H5B 123.3 . . ?
C10 N6 H6A 114.9 . . ?
C10 N6 H6B 118.4 . . ?
H6A N6 H6B 121.8 . . ?
N01 Ni1 N0 95.93(13) . . ?
N01 Ni1 N02 170.16(13) . . ?
N0 Ni1 N02 93.86(13) . . ?
N01 Ni1 N2 91.30(13) . . ?
N0 Ni1 N2 75.39(11) . . ?
N02 Ni1 N2 90.20(13) . . ?
N01 Ni1 N1 90.04(13) . . ?
N0 Ni1 N1 74.36(11) . . ?
N02 Ni1 N1 93.56(13) . . ?
N2 Ni1 N1 149.69(11) . . ?

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
C2 C0 C1 C3 0.9(6) . . . . ?
C1 C0 C2 C4 -0.6(6) . . . . ?
C0 C1 C3 N0 -0.4(6) . . . . ?
C0 C1 C3 C5 178.0(4) . . . . ?
C0 C2 C4 N0 0.0(6) . . . . ?
C0 C2 C4 C6 -178.8(4) . . . . ?
N0 C3 C5 N1 -0.2(5) . . . . ?
C1 C3 C5 N1 -178.8(3) . . . . ?
N0 C3 C5 C7 179.0(3) . . . . ?
C1 C3 C5 C7 0.4(6) . . . . ?
N0 C4 C6 N2 -1.7(4) . . . . ?
C2 C4 C6 N2 177.1(4) . . . . ?
N0 C4 C6 C8 177.6(3) . . . . ?
C2 C4 C6 C8 -3.5(6) . . . . ?
C1 C3 N0 C4 -0.2(5) . . . . ?
C5 C3 N0 C4 -178.8(3) . . . . ?
C1 C3 N0 Ni1 179.0(3) . . . . ?
C5 C3 N0 Ni1 0.4(4) . . . . ?
C2 C4 N0 C3 0.5(5) . . . . ?
C6 C4 N0 C3 179.4(3) . . . . ?
C2 C4 N0 Ni1 -178.8(3) . . . . ?
C6 C4 N0 Ni1 0.2(4) . . . . ?
C3 C5 N1 N3 176.8(3) . . . . ?
C7 C5 N1 N3 -2.4(6) . . . . ?
C3 C5 N1 Ni1 0.0(4) . . . . ?
C7 C5 N1 Ni1 -179.2(3) . . . . ?
C4 C6 N2 N4 -179.5(3) . . . . ?
C8 C6 N2 N4 1.2(5) . . . . ?
C4 C6 N2 Ni1 2.4(4) . . . . ?
C8 C6 N2 Ni1 -176.9(3) . . . . ?
C5 N1 N3 C9 -175.8(3) . . . . ?
Ni1 N1 N3 C9 0.9(4) . . . . ?
O1 C9 N3 N1 -6.3(5) . . . . ?
N5 C9 N3 N1 175.3(3) . . . . ?
C6 N2 N4 C10 -177.4(3) . . . . ?
Ni1 N2 N4 C10 0.6(4) . . . . ?
O2 C10 N4 N2 3.3(5) . . . . ?
N6 C10 N4 N2 -176.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 S02 0.95 2.91 3.741(4) 146.6 4_565
N4 H4 S01 0.87 2.50 3.343(3) 163.7 1_655
N3 H3 S02 0.87 2.53 3.370(3) 162.5 1_455
N6 H6A N02 0.87 2.65 3.483(5) 160.1 3_767
N6 H6B S01 0.87 2.85 3.629(4) 150.2 1_655
N5 H5A O1 0.87 2.13 2.966(4) 158.9 3_667
N5 H5A O2 0.87 2.52 3.013(4) 116.3 3_667
C2 H2 S02 0.95 2.91 3.741(4) 146.6 4_565
N4 H4 S01 0.87 2.50 3.343(3) 163.7 1_655
N3 H3 S02 0.87 2.53 3.370(3) 162.5 1_455
N6 H6A N02 0.87 2.65 3.483(5) 160.1 3_767
N6 H6B S01 0.87 2.85 3.629(4) 150.2 1_655
N5 H5A O1 0.87 2.13 2.966(4) 158.9 3_667
N5 H5A O2 0.87 2.52 3.013(4) 116.3 3_667

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_bn_mr_pr26-11_100
_database_code_depnum_ccdc_archive 'CCDC 2007020'
loop_
_audit_author_name
_audit_author_address
'Wojciech Nitek'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;

_audit_creation_date             2021-03-14T13:04:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C30 H56 N22 Ni2 O17 W'
_chemical_formula_sum            'C30 H56 N22 Ni2 O17 W'
_chemical_formula_weight         1298.23

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8160(3)
_cell_length_b                   15.6140(4)
_cell_length_c                   15.7050(3)
_cell_angle_alpha                92.041(2)
_cell_angle_beta                 94.641(2)
_cell_angle_gamma                104.223(2)
_cell_volume                     2558.31(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    77964
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

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

_exptl_crystal_description       yellow
_exptl_crystal_colour            prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             1312
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.04
1 0 1 0.065
0 -1 1 0.08
0 1 -1 0.05
-1 2 1 0.163
1 -2 -1 0.093
1 1 0 0.07
-1 -1 0 0.07


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

_exptl_absorpt_coefficient_mu    3.057
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.9148
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.73

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.0659657
_diffrn_orient_matrix_ub_12      -0.0026612
_diffrn_orient_matrix_ub_13      -0.0404346
_diffrn_orient_matrix_ub_21      -0.0646029
_diffrn_orient_matrix_ub_22      -0.0459822
_diffrn_orient_matrix_ub_23      -0.0370386
_diffrn_orient_matrix_ub_31      -0.0255235
_diffrn_orient_matrix_ub_32      0.0475237
_diffrn_orient_matrix_ub_33      -0.0329825
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_number            39778
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.607
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_Friedel_coverage         0
_reflns_number_total             11588
_reflns_number_gt                9692
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+9.8277P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00119(19)
_refine_ls_number_reflns         11588
_refine_ls_number_parameters     672
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.083
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.157

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0452(5) 0.2697(3) 0.1249(3) 0.0188(9) Uani 1 1 d . . . . .
C2 C -0.1039(6) 0.1966(3) 0.3489(3) 0.0277(12) Uani 1 1 d . . . . .
C3 C -0.1079(5) 0.3512(3) 0.2796(3) 0.0216(10) Uani 1 1 d . . . . .
C4 C 0.1023(6) 0.3161(4) 0.3858(3) 0.0317(12) Uani 1 1 d . . . . .
C5 C 0.1209(5) 0.3994(3) 0.2380(3) 0.0219(10) Uani 1 1 d . . . . .
C6 C 0.2161(5) 0.2615(3) 0.2628(3) 0.0255(11) Uani 1 1 d . . . . .
C7 C 0.0302(6) 0.1313(3) 0.2477(4) 0.0270(11) Uani 1 1 d . . . . .
C8 C -0.1586(5) 0.2031(4) 0.1854(4) 0.0252(11) Uani 1 1 d . . . . .
C10 C 0.4526(5) 0.5341(4) 0.1143(4) 0.0309(12) Uani 1 1 d . . . . .
H10 H 0.50996 0.579408 0.150208 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4668(5) 0.4491(4) 0.1149(4) 0.0291(12) Uani 1 1 d . . . . .
H11 H 0.533713 0.435289 0.150496 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3553(5) 0.5547(4) 0.0620(4) 0.0285(12) Uani 1 1 d . . . . .
H12 H 0.346556 0.613723 0.060613 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3811(5) 0.3834(4) 0.0621(3) 0.0243(11) Uani 1 1 d . . . . .
C14 C 0.2708(5) 0.4862(3) 0.0113(3) 0.0220(10) Uani 1 1 d . . . . .
C15 C 0.3843(5) 0.2886(4) 0.0542(3) 0.0243(11) Uani 1 1 d . . . . .
C16 C 0.1612(5) 0.4957(3) -0.0474(3) 0.0224(10) Uani 1 1 d . . . . .
C17 C 0.4856(6) 0.2542(4) 0.1002(4) 0.0319(12) Uani 1 1 d . . . . .
H17A H 0.557196 0.303866 0.121915 0.048 Uiso 1 1 calc R U . . .
H17B H 0.515796 0.215339 0.060913 0.048 Uiso 1 1 calc R U . . .
H17C H 0.450635 0.220818 0.148205 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1388(6) 0.5838(3) -0.0662(4) 0.0273(11) Uani 1 1 d . . . . .
H18A H 0.193995 0.629195 -0.025842 0.041 Uiso 1 1 calc R U . . .
H18B H 0.048868 0.582646 -0.060471 0.041 Uiso 1 1 calc R U . . .
H18C H 0.158746 0.597432 -0.12476 0.041 Uiso 1 1 calc R U . . .
C19 C 0.1634(5) 0.1126(3) -0.0642(3) 0.0235(10) Uani 1 1 d . . . . .
C20 C -0.0649(13) 0.4322(9) 0.5953(7) 0.113(6) Uani 1 1 d . U . . .
H20 H -0.015587 0.48971 0.614606 0.135 Uiso 1 1 calc R U . . .
C21 C -0.1788(11) 0.4231(6) 0.5389(6) 0.088(4) Uani 1 1 d . U . . .
H21 H -0.207637 0.472821 0.520618 0.105 Uiso 1 1 calc R U . . .
C22 C -0.0268(10) 0.3629(10) 0.6209(7) 0.105(5) Uani 1 1 d . U . . .
H22 H 0.048448 0.371132 0.659033 0.127 Uiso 1 1 calc R U . . .
C23 C -0.2459(9) 0.3348(5) 0.5120(5) 0.060(3) Uani 1 1 d . . . . .
C24 C -0.0958(7) 0.2772(8) 0.5928(5) 0.074(4) Uani 1 1 d . . . . .
C25 C -0.3621(8) 0.3104(4) 0.4510(4) 0.0435(17) Uani 1 1 d . . . . .
C26 C -0.0595(7) 0.1945(9) 0.6140(5) 0.075(3) Uani 1 1 d . U . . .
C27 C -0.4324(10) 0.3757(4) 0.4162(5) 0.062(2) Uani 1 1 d . . . . .
H27A H -0.394871 0.43419 0.444906 0.093 Uiso 1 1 calc R U . . .
H27B H -0.522962 0.356399 0.426619 0.093 Uiso 1 1 calc R U . . .
H27C H -0.425254 0.379046 0.354559 0.093 Uiso 1 1 calc R U . . .
C28 C 0.0590(8) 0.1974(11) 0.6708(6) 0.114(5) Uani 1 1 d . U . . .
H28A H 0.123757 0.252079 0.663029 0.171 Uiso 1 1 calc R U . . .
H28B H 0.092104 0.146284 0.656054 0.171 Uiso 1 1 calc R U . . .
H28C H 0.039048 0.195923 0.73054 0.171 Uiso 1 1 calc R U . . .
C29 C -0.5281(6) 0.1023(4) 0.3577(4) 0.0283(12) Uani 1 1 d . . . . .
C30 C -0.1968(8) -0.0250(7) 0.5358(4) 0.058(2) Uani 1 1 d . . . . .
C40 C -0.0938(5) 0.3367(3) -0.1614(3) 0.0208(10) Uani 1 1 d . . . . .
N1 N 0.0603(4) 0.2749(3) 0.0530(3) 0.0206(8) Uani 1 1 d . . . . .
N2 N -0.1721(6) 0.1602(3) 0.3955(3) 0.0379(13) Uani 1 1 d . . . . .
N3 N -0.1733(5) 0.3986(3) 0.2900(3) 0.0326(11) Uani 1 1 d . . . . .
N4 N 0.1501(6) 0.3422(5) 0.4533(3) 0.0536(17) Uani 1 1 d . . . . .
N5 N 0.1752(5) 0.4716(3) 0.2267(3) 0.0305(10) Uani 1 1 d . . . . .
N6 N 0.3214(5) 0.2567(3) 0.2671(3) 0.0352(11) Uani 1 1 d . . . . .
N7 N 0.0358(6) 0.0584(4) 0.2433(5) 0.0523(17) Uani 1 1 d . . . . .
N8 N -0.2530(5) 0.1659(3) 0.1441(4) 0.0381(12) Uani 1 1 d . . . . .
N10 N 0.2864(4) 0.4034(3) 0.0132(3) 0.0187(8) Uani 1 1 d . . . . .
N11 N 0.2897(4) 0.2421(3) 0.0037(3) 0.0222(9) Uani 1 1 d . . . . .
N12 N 0.0891(4) 0.4210(3) -0.0798(3) 0.0192(8) Uani 1 1 d . . . . .
N13 N 0.2704(5) 0.1535(3) -0.0105(4) 0.0281(10) Uani 1 1 d . . . . .
N14 N -0.0153(4) 0.4199(3) -0.1347(3) 0.0217(9) Uani 1 1 d . . . . .
N15 N 0.1398(5) 0.0251(3) -0.0760(4) 0.0399(13) Uani 1 1 d . . . . .
H15A H 0.176944 0.006418 -0.051087 0.048 Uiso 1 1 d R U . . .
H15B H 0.069745 -0.000368 -0.106622 0.048 Uiso 1 1 d R U . . .
N16 N -0.1989(4) 0.3393(3) -0.2111(3) 0.0240(9) Uani 1 1 d . . . . .
H16A H -0.236743 0.298383 -0.233419 0.029 Uiso 1 1 d R U . . .
H16B H -0.211296 0.389088 -0.227898 0.029 Uiso 1 1 d R U . . .
N20 N -0.2034(5) 0.2657(4) 0.5407(3) 0.0466(17) Uani 1 1 d . . . . .
N21 N -0.3962(5) 0.2266(3) 0.4304(3) 0.0320(11) Uani 1 1 d . . . . .
N22 N -0.1379(5) 0.1262(6) 0.5770(3) 0.057(2) Uani 1 1 d . . . . .
N23 N -0.5005(6) 0.1921(3) 0.3740(3) 0.0338(11) Uani 1 1 d . . . . .
N24 N -0.1155(7) 0.0441(7) 0.5871(4) 0.078(3) Uani 1 1 d . . . . .
N25 N -0.6308(5) 0.0687(3) 0.3019(3) 0.0394(13) Uani 1 1 d . . . . .
H25A H -0.663667 0.100848 0.278186 0.047 Uiso 1 1 d R U . . .
H25B H -0.660862 0.008972 0.285534 0.047 Uiso 1 1 d R U . . .
N26 N -0.1754(10) -0.1059(7) 0.5429(4) 0.106(4) Uani 1 1 d . U . . .
H26A H -0.222153 -0.15042 0.511772 0.128 Uiso 1 1 d R U . . .
H26B H -0.114282 -0.112986 0.578306 0.128 Uiso 1 1 d R U . . .
Ni1 Ni 0.15498(6) 0.30287(4) -0.05218(4) 0.01707(13) Uani 1 1 d . . . . .
Ni2 Ni -0.28981(7) 0.14462(5) 0.48888(4) 0.02665(16) Uani 1 1 d . . . . .
W1 W 0.01802(2) 0.26598(2) 0.25873(2) 0.01768(7) Uani 1 1 d . . . . .
O11 O 0.0953(3) 0.1573(2) -0.1007(2) 0.0232(7) Uani 1 1 d . . . . .
O12 O -0.0666(4) 0.2692(2) -0.1375(2) 0.0243(8) Uani 1 1 d . . . . .
O13 O 0.2377(4) 0.3204(2) -0.1636(2) 0.0311(9) Uani 1 1 d . . . . .
H13A H 0.266282 0.287277 -0.184957 0.047 Uiso 1 1 d R U . . .
H13B H 0.246265 0.36003 -0.189505 0.047 Uiso 1 1 d R U . . .
O21 O -0.4626(4) 0.0566(2) 0.3939(3) 0.0283(8) Uani 1 1 d . . . . .
O22 O -0.2822(4) -0.0099(3) 0.4867(3) 0.0349(10) Uani 1 1 d . . . . .
O23 O -0.4225(3) 0.1177(2) 0.5773(2) 0.0213(7) Uani 1 1 d . . . . .
H23A H -0.367837 0.127566 0.621186 0.032 Uiso 1 1 d R U . . .
H23B H -0.461937 0.072181 0.572412 0.032 Uiso 1 1 d R U . . .
O1W O 0.3235(4) 0.8521(3) 0.2601(2) 0.0313(9) Uani 1 1 d . . . . .
H1WA H 0.380632 0.857658 0.225448 0.047 Uiso 1 1 d R U . . .
H1WB H 0.253022 0.867184 0.249956 0.047 Uiso 1 1 d R U . . .
O2W O 0.1490(4) 0.9270(3) 0.1782(3) 0.0320(9) Uani 1 1 d . . . . .
H2WA H 0.088974 0.893012 0.155176 0.048 Uiso 1 1 d R U . . .
H2WB H 0.108264 0.963585 0.19841 0.048 Uiso 1 1 d R U . . .
O3W O 0.2666(7) 0.7907(4) 0.0327(4) 0.084(2) Uani 1 1 d . . . . .
O4W O 0.4808(6) 0.8507(4) 0.1303(3) 0.0584(16) Uani 1 1 d . . . . .
O5W O 0.6626(6) 0.8032(4) 0.2423(4) 0.0658(17) Uani 1 1 d . . . . .
O6W O 0.6019(7) 0.7731(5) 0.4127(4) 0.0513(18) Uani 0.75 1 d . . P . .
O7W O 0.3336(5) 0.0165(3) 0.0789(4) 0.0624(17) Uani 1 1 d . . . . .
O8W O 0.6543(6) 0.6070(4) 0.4150(3) 0.0589(14) Uani 1 1 d . . . . .
O9W O 0.7148(4) 0.5411(3) 0.2618(2) 0.0330(9) Uani 1 1 d . . . . .
O10W O 0.3920(18) 0.4995(12) 0.3838(12) 0.041(4) Uiso 0.25 1 d . . P . .
O11W O -0.1565(8) -0.0395(6) 0.3362(5) 0.0347(18) Uiso 0.5 1 d . . P A 1
O13W O 0.4199(7) -0.0210(5) -0.0651(5) 0.0268(16) Uiso 0.5 1 d . . P B 1
O12W O -0.2730(8) -0.0350(5) 0.3076(5) 0.0315(17) Uiso 0.5 1 d . . P C 2
O14W O 0.4256(8) -0.0139(6) -0.1723(6) 0.0367(19) Uiso 0.5 1 d . . P D 2
H13 H 0.283(7) 0.126(5) 0.020(5) 0.03(2) Uiso 1 1 d . . . . .
H14 H -0.031(6) 0.471(4) -0.156(4) 0.021(14) Uiso 1 1 d . . . . .
H23 H -0.542(6) 0.224(5) 0.348(4) 0.033(18) Uiso 1 1 d . . . . .
H24 H -0.065(10) 0.037(7) 0.625(7) 0.09(3) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.156(6) . ?
C1 W1 2.147(5) . ?
C2 N2 1.147(7) . ?
C2 W1 2.151(5) . ?
C3 N3 1.159(7) . ?
C3 W1 2.159(5) . ?
C4 N4 1.155(8) . ?
C4 W1 2.161(6) . ?
C5 N5 1.164(7) . ?
C5 W1 2.156(5) . ?
C6 N6 1.157(8) . ?
C6 W1 2.157(6) . ?
C7 N7 1.155(8) . ?
C7 W1 2.140(5) . ?
C8 N8 1.173(8) . ?
C8 W1 2.140(6) . ?
C10 C11 1.374(9) . ?
C10 C12 1.390(9) . ?
C10 H10 0.95 . ?
C11 C13 1.395(8) . ?
C11 H11 0.95 . ?
C12 C14 1.398(7) . ?
C12 H12 0.95 . ?
C13 N10 1.336(7) . ?
C13 C15 1.491(8) . ?
C14 N10 1.346(7) . ?
C14 C16 1.482(8) . ?
C15 N11 1.290(7) . ?
C15 C17 1.482(7) . ?
C16 N12 1.294(7) . ?
C16 C18 1.490(7) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 O11 1.252(6) . ?
C19 N15 1.331(7) . ?
C19 N13 1.378(7) . ?
C20 C22 1.31(2) . ?
C20 C21 1.43(2) . ?
C20 H20 0.95 . ?
C21 C23 1.422(9) . ?
C21 H21 0.95 . ?
C22 C24 1.399(14) . ?
C22 H22 0.95 . ?
C23 N20 1.350(12) . ?
C23 C25 1.479(12) . ?
C24 N20 1.337(10) . ?
C24 C26 1.481(16) . ?
C25 N21 1.290(7) . ?
C25 C27 1.508(11) . ?
C26 N22 1.275(11) . ?
C26 C28 1.491(11) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 O21 1.243(6) . ?
C29 N25 1.342(7) . ?
C29 N23 1.371(7) . ?
C30 O22 1.228(7) . ?
C30 N26 1.347(12) . ?
C30 N24 1.394(13) . ?
C40 O12 1.226(6) . ?
C40 N16 1.336(7) . ?
C40 N14 1.395(6) . ?
N1 Ni1 2.019(4) . ?
N2 Ni2 2.002(5) . ?
N10 Ni1 2.022(4) . ?
N11 N13 1.355(6) . ?
N11 Ni1 2.081(4) . ?
N12 N14 1.361(6) . ?
N12 Ni1 2.179(4) . ?
N13 H13 0.69(7) . ?
N14 H14 0.92(6) . ?
N15 H15A 0.6628 . ?
N15 H15B 0.8618 . ?
N16 H16A 0.7282 . ?
N16 H16B 0.8678 . ?
N20 Ni2 2.002(6) . ?
N21 N23 1.361(7) . ?
N21 Ni2 2.108(5) . ?
N22 N24 1.374(12) . ?
N22 Ni2 2.142(6) . ?
N23 H23 0.85(7) . ?
N24 H24 0.81(11) . ?
N25 H25A 0.7733 . ?
N25 H25B 0.9279 . ?
N26 H26A 0.86 . ?
N26 H26B 0.86 . ?
Ni1 O13 2.026(4) . ?
Ni1 O11 2.289(4) . ?
Ni2 O23 2.057(3) . ?
Ni2 O21 2.397(4) . ?
O13 H13A 0.7471 . ?
O13 H13B 0.7435 . ?
O23 H23A 0.8549 . ?
O23 H23B 0.7311 . ?
O1W H1WA 0.8464 . ?
O1W H1WB 0.8569 . ?
O2W H2WA 0.7826 . ?
O2W H2WB 0.8687 . ?

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
N1 C1 W1 177.6(4) . . ?
N2 C2 W1 177.9(6) . . ?
N3 C3 W1 178.3(5) . . ?
N4 C4 W1 178.3(6) . . ?
N5 C5 W1 179.2(5) . . ?
N6 C6 W1 177.4(5) . . ?
N7 C7 W1 178.6(6) . . ?
N8 C8 W1 177.2(5) . . ?
C11 C10 C12 120.9(5) . . ?
C11 C10 H10 119.6 . . ?
C12 C10 H10 119.6 . . ?
C10 C11 C13 118.7(5) . . ?
C10 C11 H11 120.7 . . ?
C13 C11 H11 120.7 . . ?
C10 C12 C14 118.2(5) . . ?
C10 C12 H12 120.9 . . ?
C14 C12 H12 120.9 . . ?
N10 C13 C11 120.1(5) . . ?
N10 C13 C15 114.5(5) . . ?
C11 C13 C15 125.4(5) . . ?
N10 C14 C12 119.9(5) . . ?
N10 C14 C16 114.5(4) . . ?
C12 C14 C16 125.6(5) . . ?
N11 C15 C17 125.4(5) . . ?
N11 C15 C13 112.0(5) . . ?
C17 C15 C13 122.6(5) . . ?
N12 C16 C14 113.6(4) . . ?
N12 C16 C18 124.3(5) . . ?
C14 C16 C18 122.1(5) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O11 C19 N15 123.0(5) . . ?
O11 C19 N13 120.6(5) . . ?
N15 C19 N13 116.4(5) . . ?
C22 C20 C21 121.6(9) . . ?
C22 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C23 C21 C20 115.6(12) . . ?
C23 C21 H21 122.2 . . ?
C20 C21 H21 122.2 . . ?
C20 C22 C24 120.8(12) . . ?
C20 C22 H22 119.6 . . ?
C24 C22 H22 119.6 . . ?
N20 C23 C21 120.6(9) . . ?
N20 C23 C25 114.7(6) . . ?
C21 C23 C25 124.7(10) . . ?
N20 C24 C22 119.6(13) . . ?
N20 C24 C26 114.7(7) . . ?
C22 C24 C26 125.8(10) . . ?
N21 C25 C23 112.3(7) . . ?
N21 C25 C27 123.7(7) . . ?
C23 C25 C27 124.0(7) . . ?
N22 C26 C24 112.2(7) . . ?
N22 C26 C28 127.3(12) . . ?
C24 C26 C28 120.5(10) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O21 C29 N25 123.6(5) . . ?
O21 C29 N23 121.3(5) . . ?
N25 C29 N23 115.0(5) . . ?
O22 C30 N26 123.4(9) . . ?
O22 C30 N24 119.7(8) . . ?
N26 C30 N24 116.9(7) . . ?
O12 C40 N16 125.2(5) . . ?
O12 C40 N14 120.8(5) . . ?
N16 C40 N14 114.0(4) . . ?
C1 N1 Ni1 158.2(4) . . ?
C2 N2 Ni2 158.0(5) . . ?
C13 N10 C14 122.3(4) . . ?
C13 N10 Ni1 117.9(3) . . ?
C14 N10 Ni1 119.6(4) . . ?
C15 N11 N13 122.3(5) . . ?
C15 N11 Ni1 119.3(4) . . ?
N13 N11 Ni1 118.3(3) . . ?
C16 N12 N14 119.8(4) . . ?
C16 N12 Ni1 116.7(3) . . ?
N14 N12 Ni1 123.2(3) . . ?
N11 N13 C19 115.6(5) . . ?
N11 N13 H13 124(6) . . ?
C19 N13 H13 111(6) . . ?
N12 N14 C40 116.3(4) . . ?
N12 N14 H14 122(4) . . ?
C40 N14 H14 121(4) . . ?
C19 N15 H15A 114.9 . . ?
C19 N15 H15B 115.8 . . ?
H15A N15 H15B 128 . . ?
C40 N16 H16A 118.5 . . ?
C40 N16 H16B 121 . . ?
H16A N16 H16B 118.4 . . ?
C24 N20 C23 121.8(8) . . ?
C24 N20 Ni2 119.4(7) . . ?
C23 N20 Ni2 118.1(5) . . ?
C25 N21 N23 120.5(6) . . ?
C25 N21 Ni2 118.3(5) . . ?
N23 N21 Ni2 121.1(4) . . ?
C26 N22 N24 119.6(8) . . ?
C26 N22 Ni2 118.4(8) . . ?
N24 N22 Ni2 121.5(5) . . ?
N21 N23 C29 115.3(5) . . ?
N21 N23 H23 122(5) . . ?
C29 N23 H23 122(5) . . ?
N22 N24 C30 115.5(6) . . ?
N22 N24 H24 121(8) . . ?
C30 N24 H24 123(8) . . ?
C29 N25 H25A 118.8 . . ?
C29 N25 H25B 124.2 . . ?
H25A N25 H25B 116.7 . . ?
C30 N26 H26A 120.3 . . ?
C30 N26 H26B 119.7 . . ?
H26A N26 H26B 120 . . ?
N1 Ni1 N10 91.10(17) . . ?
N1 Ni1 O13 174.39(17) . . ?
N10 Ni1 O13 94.49(16) . . ?
N1 Ni1 N11 86.78(17) . . ?
N10 Ni1 N11 76.03(17) . . ?
O13 Ni1 N11 94.14(17) . . ?
N1 Ni1 N12 95.99(16) . . ?
N10 Ni1 N12 75.11(17) . . ?
O13 Ni1 N12 85.88(15) . . ?
N11 Ni1 N12 151.05(17) . . ?
N1 Ni1 O11 91.25(15) . . ?
N10 Ni1 O11 148.72(15) . . ?
O13 Ni1 O11 83.75(14) . . ?
N11 Ni1 O11 72.97(15) . . ?
N12 Ni1 O11 135.53(15) . . ?
N20 Ni2 N2 91.0(2) . . ?
N20 Ni2 O23 94.67(17) . . ?
N2 Ni2 O23 174.09(17) . . ?
N20 Ni2 N21 76.2(3) . . ?
N2 Ni2 N21 91.5(2) . . ?
O23 Ni2 N21 88.44(17) . . ?
N20 Ni2 N22 74.8(3) . . ?
N2 Ni2 N22 89.9(2) . . ?
O23 Ni2 N22 93.09(18) . . ?
N21 Ni2 N22 151.0(3) . . ?
N20 Ni2 O21 146.4(2) . . ?
N2 Ni2 O21 91.33(18) . . ?
O23 Ni2 O21 83.07(14) . . ?
N21 Ni2 O21 70.27(15) . . ?
N22 Ni2 O21 138.7(2) . . ?
C7 W1 C8 78.0(2) . . ?
C7 W1 C1 86.26(19) . . ?
C8 W1 C1 70.52(19) . . ?
C7 W1 C2 73.9(2) . . ?
C8 W1 C2 74.5(2) . . ?
C1 W1 C2 142.7(2) . . ?
C7 W1 C5 142.5(2) . . ?
C8 W1 C5 121.67(19) . . ?
C1 W1 C5 73.44(18) . . ?
C2 W1 C5 138.85(19) . . ?
C7 W1 C6 70.2(2) . . ?
C8 W1 C6 137.5(2) . . ?
C1 W1 C6 79.75(19) . . ?
C2 W1 C6 120.4(2) . . ?
C5 W1 C6 75.21(19) . . ?
C7 W1 C3 144.6(2) . . ?
C8 W1 C3 74.9(2) . . ?
C1 W1 C3 105.37(19) . . ?
C2 W1 C3 77.2(2) . . ?
C5 W1 C3 72.4(2) . . ?
C6 W1 C3 144.0(2) . . ?
C7 W1 C4 106.0(2) . . ?
C8 W1 C4 143.6(2) . . ?
C1 W1 C4 144.8(2) . . ?
C2 W1 C4 72.2(2) . . ?
C5 W1 C4 77.4(2) . . ?
C6 W1 C4 74.1(2) . . ?
C3 W1 C4 83.7(2) . . ?
C19 O11 Ni1 112.1(3) . . ?
Ni1 O13 H13A 124.3 . . ?
Ni1 O13 H13B 127 . . ?
H13A O13 H13B 108.7 . . ?
C29 O21 Ni2 112.0(3) . . ?
Ni2 O23 H23A 95.7 . . ?
Ni2 O23 H23B 112.8 . . ?
H23A O23 H23B 113.5 . . ?
H1WA O1W H1WB 123.8 . . ?
H2WA O2W H2WB 96.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C10 C11 C13 -0.4(8) . . . . ?
C11 C10 C12 C14 1.4(8) . . . . ?
C10 C11 C13 N10 -1.0(8) . . . . ?
C10 C11 C13 C15 179.1(5) . . . . ?
C10 C12 C14 N10 -1.1(7) . . . . ?
C10 C12 C14 C16 179.4(5) . . . . ?
N10 C13 C15 N11 -3.0(6) . . . . ?
C11 C13 C15 N11 176.9(5) . . . . ?
N10 C13 C15 C17 177.1(5) . . . . ?
C11 C13 C15 C17 -3.0(8) . . . . ?
N10 C14 C16 N12 7.8(6) . . . . ?
C12 C14 C16 N12 -172.7(5) . . . . ?
N10 C14 C16 C18 -172.2(4) . . . . ?
C12 C14 C16 C18 7.3(8) . . . . ?
C22 C20 C21 C23 -0.9(13) . . . . ?
C21 C20 C22 C24 1.0(15) . . . . ?
C20 C21 C23 N20 1.4(10) . . . . ?
C20 C21 C23 C25 -177.1(7) . . . . ?
C20 C22 C24 N20 -1.5(13) . . . . ?
C20 C22 C24 C26 177.0(9) . . . . ?
N20 C23 C25 N21 -5.4(8) . . . . ?
C21 C23 C25 N21 173.1(6) . . . . ?
N20 C23 C25 C27 174.9(6) . . . . ?
C21 C23 C25 C27 -6.6(10) . . . . ?
N20 C24 C26 N22 0.9(9) . . . . ?
C22 C24 C26 N22 -177.7(7) . . . . ?
N20 C24 C26 C28 179.4(7) . . . . ?
C22 C24 C26 C28 0.8(12) . . . . ?
C11 C13 N10 C14 1.3(7) . . . . ?
C15 C13 N10 C14 -178.8(4) . . . . ?
C11 C13 N10 Ni1 -173.7(4) . . . . ?
C15 C13 N10 Ni1 6.2(6) . . . . ?
C12 C14 N10 C13 -0.2(7) . . . . ?
C16 C14 N10 C13 179.4(4) . . . . ?
C12 C14 N10 Ni1 174.7(4) . . . . ?
C16 C14 N10 Ni1 -5.8(5) . . . . ?
C17 C15 N11 N13 2.4(8) . . . . ?
C13 C15 N11 N13 -177.4(5) . . . . ?
C17 C15 N11 Ni1 178.4(4) . . . . ?
C13 C15 N11 Ni1 -1.5(6) . . . . ?
C14 C16 N12 N14 179.8(4) . . . . ?
C18 C16 N12 N14 -0.2(7) . . . . ?
C14 C16 N12 Ni1 -6.3(5) . . . . ?
C18 C16 N12 Ni1 173.7(4) . . . . ?
C15 N11 N13 C19 178.3(5) . . . . ?
Ni1 N11 N13 C19 2.3(6) . . . . ?
O11 C19 N13 N11 4.3(8) . . . . ?
N15 C19 N13 N11 -177.1(5) . . . . ?
C16 N12 N14 C40 -175.1(4) . . . . ?
Ni1 N12 N14 C40 11.5(6) . . . . ?
O12 C40 N14 N12 -1.7(7) . . . . ?
N16 C40 N14 N12 176.2(4) . . . . ?
C22 C24 N20 C23 2.0(9) . . . . ?
C26 C24 N20 C23 -176.6(6) . . . . ?
C22 C24 N20 Ni2 172.4(5) . . . . ?
C26 C24 N20 Ni2 -6.3(7) . . . . ?
C21 C23 N20 C24 -2.0(9) . . . . ?
C25 C23 N20 C24 176.6(5) . . . . ?
C21 C23 N20 Ni2 -172.4(5) . . . . ?
C25 C23 N20 Ni2 6.1(7) . . . . ?
C23 C25 N21 N23 -179.3(5) . . . . ?
C27 C25 N21 N23 0.4(9) . . . . ?
C23 C25 N21 Ni2 2.4(7) . . . . ?
C27 C25 N21 Ni2 -177.9(5) . . . . ?
C24 C26 N22 N24 177.5(6) . . . . ?
C28 C26 N22 N24 -0.9(12) . . . . ?
C24 C26 N22 Ni2 4.5(8) . . . . ?
C28 C26 N22 Ni2 -173.9(7) . . . . ?
C25 N21 N23 C29 -179.5(6) . . . . ?
Ni2 N21 N23 C29 -1.2(7) . . . . ?
O21 C29 N23 N21 1.4(9) . . . . ?
N25 C29 N23 N21 -179.9(5) . . . . ?
C26 N22 N24 C30 -172.1(7) . . . . ?
Ni2 N22 N24 C30 0.7(9) . . . . ?
O22 C30 N24 N22 -0.8(10) . . . . ?
N26 C30 N24 N22 178.5(7) . . . . ?
N15 C19 O11 Ni1 173.7(5) . . . . ?
N13 C19 O11 Ni1 -7.9(6) . . . . ?
N25 C29 O21 Ni2 -179.5(5) . . . . ?
N23 C29 O21 Ni2 -0.9(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C17 H17C N6 0.98 2.55 3.287(8) 132.2 . yes
C18 H18A O3W 0.98 2.56 3.445(8) 149.7 . yes
C18 H18C N3 0.98 2.61 3.577(8) 167.3 2_565 yes
C28 H28B O11W^a 0.98 1.96 2.913(17) 162.6 2_556 yes
N15 H15A O7W 0.66 2.52 3.110(8) 149.4 . yes
N15 H15B N7 0.86 2.39 3.154(8) 148.7 2 yes
N16 H16A O1W 0.73 2.31 3.004(6) 158.5 2_565 yes
N16 H16B N5 0.87 2.11 2.921(6) 154.9 2_565 yes
N25 H25A N6 0.77 2.49 3.162(7) 146.4 1_455 yes
N25 H25B O1W 0.93 2.43 3.329(6) 163 1_445 yes
N25 H25B O2W 0.93 2.59 3.271(6) 130.7 1_445 yes
N26 H26A O6W 0.86 2.4 3.200(13) 155.8 1_445 yes
O13 H13A O5W 0.75 1.99 2.735(6) 178.4 2_665 yes
O13 H13B O9W 0.74 1.93 2.672(5) 173.3 2_665 yes
O23 H23A N22 0.85 2.64 3.049(6) 110.7 . yes
O23 H23A O1W 0.85 1.88 2.667(5) 151.9 2_566 yes
O23 H23B O21 0.73 2.08 2.770(5) 157.4 2_456 yes
O1W H1WA O4W 0.85 1.93 2.761(6) 166.8 . yes
O1W H1WB O2W 0.86 1.95 2.718(6) 148.9 . yes
O2W H2WA O11 0.78 2.06 2.802(5) 159.2 2_565 yes
O2W H2WA O12 0.78 2.49 3.002(5) 124.7 2_565 yes
O2W H2WB N7 0.87 1.97 2.836(7) 172.7 1_565 yes
N13 H13 O7W 0.69(7) 2.14(8) 2.792(7) 161(8) . yes
N14 H14 N5 0.92(6) 2.22(6) 3.025(6) 145(5) 2_565 yes
N23 H23 N6 0.85(7) 2.04(7) 2.845(7) 159(6) 1_455 yes
N24 H24 N7 0.81(11) 2.63(11) 3.318(10) 144(10) 2_556 yes
N24 H24 O11W^a 0.81(11) 2.41(11) 3.106(10) 145(10) 2_556 yes


