# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sh_113n_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2294433'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_audit_creation_date             2022-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H43 N8 Ni, B F4'
_chemical_formula_sum            'C37 H43 B F4 N8 Ni'
_chemical_formula_weight         745.31
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   11.8809(6)
_cell_length_b                   10.3569(4)
_cell_length_c                   27.9319(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.247(2)
_cell_angle_gamma                90
_cell_volume                     3431.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7067
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.512
_cell_measurement_theta_min      1.717
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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            7067
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.521
_diffrn_reflns_theta_min         1.717
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6390
_reflns_number_total             7067
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+17.0746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1490
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C11(H11a,H11b), C9(H9a,H9b), C8(H8a,H8b), C5(H5a,H5b), C12(H12a,
 H12b), C10(H10a,H10b), C6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C20(H20), C22(H22), C44(H44), C43(H43), C40(H40),
 C42(H42), C41(H41)
2.c Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C28(H28a,H28b,H28c), C27(H27a,H27b,H27c), C32(H32a,H32b,
 H32c), C31(H31a,H31b,H31c), C26(H26a,H26b,H26c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ni01 Ni 0.24588(4) 0.50900(5) 0.51310(2) 0.01724(13) Uani 1 1 d . . . . .
F3 F 0.3509(3) -0.0317(3) 0.38953(13) 0.0583(9) Uani 1 1 d . . . . .
N2 N 0.0832(3) 0.6975(3) 0.55222(12) 0.0211(7) Uani 1 1 d . . . . .
N40 N 0.2468(3) 0.5243(3) 0.44559(11) 0.0169(7) Uani 1 1 d . . . . .
N10 N 0.2452(3) 0.4926(3) 0.57947(11) 0.0191(7) Uani 1 1 d . . . . .
F2 F 0.2325(3) -0.0644(4) 0.44864(13) 0.0608(9) Uani 1 1 d . . . . .
N1 N 0.3956(3) 0.2915(3) 0.54654(12) 0.0198(7) Uani 1 1 d . . . . .
N5 N 0.4850(3) 0.2207(3) 0.49075(11) 0.0190(7) Uani 1 1 d . . . . .
N3 N 0.4644(3) 0.1955(3) 0.53583(12) 0.0224(7) Uani 1 1 d . . . . .
N6 N -0.0125(3) 0.7855(3) 0.49715(13) 0.0248(8) Uani 1 1 d . . . . .
N4 N 0.0021(3) 0.7848(4) 0.54442(12) 0.0279(8) Uani 1 1 d . . . . .
C2 C 0.1230(3) 0.6391(4) 0.51170(14) 0.0181(8) Uani 1 1 d . . . . .
F4 F 0.1637(3) -0.0027(5) 0.37652(14) 0.0871(15) Uani 1 1 d . . . . .
C15 C 0.4185(3) 0.2194(4) 0.63021(14) 0.0215(8) Uani 1 1 d . . . . .
H15 H 0.464759 0.150261 0.620648 0.026 Uiso 1 1 calc R U . . .
C1 C 0.3669(3) 0.3772(4) 0.50974(13) 0.0186(8) Uani 1 1 d . . . . .
C17 C 0.3331(3) 0.3394(4) 0.69262(14) 0.0193(8) Uani 1 1 d . . . . .
H17 H 0.320864 0.353573 0.725526 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3718(3) 0.3033(4) 0.59559(14) 0.0194(8) Uani 1 1 d . . . . .
C3 C 0.4317(3) 0.3272(4) 0.47323(14) 0.0191(8) Uani 1 1 d . . . . .
C20 C 0.1657(3) 0.6018(4) 0.69686(14) 0.0197(8) Uani 1 1 d . . . . .
H20 H 0.181844 0.576392 0.729200 0.024 Uiso 1 1 calc R U . . .
F1 F 0.2662(4) 0.1343(4) 0.4233(2) 0.1063(19) Uani 1 1 d . . . . .
C18 C 0.2857(3) 0.4229(4) 0.65798(14) 0.0197(8) Uani 1 1 d . . . . .
C13 C 0.3040(3) 0.4046(4) 0.60868(14) 0.0189(8) Uani 1 1 d . . . . .
C19 C 0.2115(3) 0.5332(4) 0.65974(14) 0.0189(8) Uani 1 1 d . . . . .
C16 C 0.3986(3) 0.2347(4) 0.67916(14) 0.0199(8) Uani 1 1 d . . . . .
C24 C 0.1893(3) 0.5690(4) 0.61117(14) 0.0183(8) Uani 1 1 d . . . . .
C4 C 0.0548(3) 0.7018(4) 0.47531(15) 0.0211(8) Uani 1 1 d . . . . .
C23 C 0.1141(3) 0.6694(4) 0.60121(14) 0.0215(8) Uani 1 1 d . . . . .
C21 C 0.0960(3) 0.7077(4) 0.68658(14) 0.0213(8) Uani 1 1 d . . . . .
C22 C 0.0699(3) 0.7384(4) 0.63826(15) 0.0239(9) Uani 1 1 d . . . . .
H22 H 0.020393 0.808445 0.630756 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5238(4) 0.2732(4) 0.39546(14) 0.0253(9) Uani 1 1 d . . . . .
H7A H 0.467001 0.212212 0.381293 0.030 Uiso 1 1 calc R U . . .
H7B H 0.560773 0.316059 0.368845 0.030 Uiso 1 1 calc R U . . .
C44 C 0.2988(3) 0.6253(4) 0.42576(15) 0.0219(8) Uani 1 1 d . . . . .
H44 H 0.332794 0.689491 0.446110 0.026 Uiso 1 1 calc R U . . .
C25 C 0.4510(3) 0.1378(4) 0.71570(14) 0.0234(9) Uani 1 1 d . . . . .
C11 C 0.5560(4) 0.1278(4) 0.46554(16) 0.0252(9) Uani 1 1 d . . . . .
H11A H 0.508830 0.056419 0.451965 0.030 Uiso 1 1 calc R U . . .
H11B H 0.614083 0.090671 0.488328 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6116(4) 0.1983(4) 0.42586(15) 0.0264(9) Uani 1 1 d . . . . .
H9A H 0.649706 0.135525 0.405535 0.032 Uiso 1 1 calc R U . . .
H9B H 0.669177 0.258576 0.439852 0.032 Uiso 1 1 calc R U . . .
C8 C -0.0566(4) 0.7712(5) 0.39928(15) 0.0285(10) Uani 1 1 d . . . . .
H8A H -0.043399 0.790125 0.365313 0.034 Uiso 1 1 calc R U . . .
H8B H -0.123845 0.714833 0.399878 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4643(4) 0.3754(4) 0.42484(14) 0.0240(9) Uani 1 1 d . . . . .
H5A H 0.514763 0.450894 0.429648 0.029 Uiso 1 1 calc R U . . .
H5B H 0.395509 0.404701 0.406313 0.029 Uiso 1 1 calc R U . . .
C43 C 0.3040(4) 0.6379(5) 0.37695(16) 0.0325(11) Uani 1 1 d . . . . .
H43 H 0.341264 0.709575 0.363707 0.039 Uiso 1 1 calc R U . . .
C40 C 0.1988(4) 0.4345(4) 0.41669(16) 0.0268(9) Uani 1 1 d . . . . .
H40 H 0.162220 0.363020 0.430433 0.032 Uiso 1 1 calc R U . . .
C29 C 0.0511(4) 0.7933(4) 0.72618(15) 0.0239(9) Uani 1 1 d . . . . .
C30 C 0.0890(4) 0.7454(4) 0.77620(15) 0.0296(10) Uani 1 1 d . . . . .
H30A H 0.058585 0.658673 0.781069 0.044 Uiso 1 1 calc R U . . .
H30B H 0.061161 0.804232 0.800325 0.044 Uiso 1 1 calc R U . . .
H30C H 0.171506 0.742362 0.779310 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4328(4) -0.0001(5) 0.69756(17) 0.0360(11) Uani 1 1 d . . . . .
H28A H 0.351785 -0.017094 0.692660 0.054 Uiso 1 1 calc R U . . .
H28B H 0.465961 -0.060951 0.721241 0.054 Uiso 1 1 calc R U . . .
H28C H 0.468890 -0.010871 0.667124 0.054 Uiso 1 1 calc R U . . .
C42 C 0.2546(4) 0.5456(5) 0.34778(16) 0.0362(11) Uani 1 1 d . . . . .
H42 H 0.257331 0.552300 0.313944 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3987(4) 0.1501(5) 0.76460(15) 0.0315(10) Uani 1 1 d . . . . .
H27A H 0.413329 0.236813 0.777600 0.047 Uiso 1 1 calc R U . . .
H27B H 0.432337 0.085640 0.786745 0.047 Uiso 1 1 calc R U . . .
H27C H 0.317177 0.135866 0.760644 0.047 Uiso 1 1 calc R U . . .
C12 C -0.1024(4) 0.8700(5) 0.47548(17) 0.0355(11) Uani 1 1 d . . . . .
H12A H -0.104051 0.952545 0.493312 0.043 Uiso 1 1 calc R U . . .
H12B H -0.176648 0.827532 0.477425 0.043 Uiso 1 1 calc R U . . .
C32 C -0.0778(4) 0.7994(5) 0.72267(17) 0.0331(11) Uani 1 1 d . . . . .
H32A H -0.103580 0.834287 0.691341 0.050 Uiso 1 1 calc R U . . .
H32B H -0.103804 0.855298 0.748098 0.050 Uiso 1 1 calc R U . . .
H32C H -0.108524 0.712331 0.726341 0.050 Uiso 1 1 calc R U . . .
C41 C 0.2009(4) 0.4429(5) 0.36781(17) 0.0367(11) Uani 1 1 d . . . . .
H41 H 0.165543 0.378538 0.347946 0.044 Uiso 1 1 calc R U . . .
C31 C 0.0968(4) 0.9306(4) 0.72023(18) 0.0356(11) Uani 1 1 d . . . . .
H31A H 0.179412 0.928276 0.721465 0.053 Uiso 1 1 calc R U . . .
H31B H 0.071819 0.985523 0.746155 0.053 Uiso 1 1 calc R U . . .
H31C H 0.068515 0.965751 0.689270 0.053 Uiso 1 1 calc R U . . .
C10 C -0.0802(4) 0.8954(5) 0.42458(17) 0.0378(11) Uani 1 1 d . . . . .
H10A H -0.014636 0.953953 0.422958 0.045 Uiso 1 1 calc R U . . .
H10B H -0.146425 0.938341 0.408454 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5783(4) 0.1612(5) 0.72288(17) 0.0318(10) Uani 1 1 d . . . . .
H26A H 0.614639 0.140330 0.693211 0.048 Uiso 1 1 calc R U . . .
H26B H 0.609429 0.106150 0.748917 0.048 Uiso 1 1 calc R U . . .
H26C H 0.592119 0.252020 0.731089 0.048 Uiso 1 1 calc R U . . .
C6 C 0.0455(4) 0.6986(5) 0.42173(16) 0.0328(11) Uani 1 1 d . . . . .
H6A H 0.041288 0.607399 0.411139 0.039 Uiso 1 1 calc R U . . .
H6B H 0.114846 0.736332 0.409522 0.039 Uiso 1 1 calc R U . . .
B1 B 0.2525(5) 0.0109(6) 0.4084(2) 0.0378(13) 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
Ni01 N40 1.893(3) . ?
Ni01 N10 1.862(3) . ?
Ni01 C2 1.986(4) . ?
Ni01 C1 1.989(4) . ?
F3 B1 1.381(6) . ?
N2 N4 1.330(5) . ?
N2 C2 1.389(5) . ?
N2 C23 1.426(5) . ?
N40 C44 1.349(5) . ?
N40 C40 1.338(5) . ?
N10 C13 1.386(5) . ?
N10 C24 1.385(5) . ?
F2 B1 1.400(7) . ?
N1 N3 1.332(5) . ?
N1 C1 1.386(5) . ?
N1 C14 1.420(5) . ?
N5 N3 1.322(4) . ?
N5 C3 1.349(5) . ?
N5 C11 1.483(5) . ?
N6 N4 1.322(5) . ?
N6 C4 1.348(5) . ?
N6 C12 1.483(5) . ?
C2 C4 1.421(5) . ?
F4 B1 1.348(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(5) . ?
C15 C16 1.410(5) . ?
C1 C3 1.411(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(5) . ?
C17 C16 1.398(5) . ?
C14 C13 1.384(5) . ?
C3 C5 1.512(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.393(5) . ?
C20 C21 1.394(6) . ?
F1 B1 1.351(7) . ?
C18 C13 1.419(5) . ?
C18 C19 1.446(5) . ?
C19 C24 1.417(5) . ?
C16 C25 1.538(5) . ?
C24 C23 1.389(6) . ?
C4 C6 1.495(6) . ?
C23 C22 1.385(6) . ?
C21 C22 1.404(6) . ?
C21 C29 1.537(5) . ?
C22 H22 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C9 1.519(6) . ?
C7 C5 1.536(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.374(6) . ?
C25 C28 1.527(6) . ?
C25 C27 1.537(6) . ?
C25 C26 1.534(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C9 1.510(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C10 1.502(7) . ?
C8 C6 1.531(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C42 1.367(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.370(6) . ?
C29 C30 1.527(6) . ?
C29 C32 1.530(6) . ?
C29 C31 1.535(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.375(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C10 1.484(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 H41 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

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
N40 Ni01 C2 88.25(15) . . ?
N40 Ni01 C1 88.01(14) . . ?
N10 Ni01 N40 179.55(14) . . ?
N10 Ni01 C2 92.12(15) . . ?
N10 Ni01 C1 91.62(15) . . ?
C2 Ni01 C1 176.11(16) . . ?
N4 N2 C2 116.0(3) . . ?
N4 N2 C23 116.1(3) . . ?
C2 N2 C23 127.8(3) . . ?
C44 N40 Ni01 120.2(3) . . ?
C40 N40 Ni01 121.1(3) . . ?
C40 N40 C44 118.7(3) . . ?
C13 N10 Ni01 128.0(3) . . ?
C24 N10 Ni01 127.8(3) . . ?
C24 N10 C13 104.1(3) . . ?
N3 N1 C1 116.1(3) . . ?
N3 N1 C14 116.1(3) . . ?
C1 N1 C14 127.3(3) . . ?
N3 N5 C3 113.5(3) . . ?
N3 N5 C11 117.7(3) . . ?
C3 N5 C11 128.7(3) . . ?
N5 N3 N1 102.4(3) . . ?
N4 N6 C4 113.6(3) . . ?
N4 N6 C12 117.5(3) . . ?
C4 N6 C12 128.8(4) . . ?
N6 N4 N2 102.7(3) . . ?
N2 C2 Ni01 124.2(3) . . ?
N2 C2 C4 100.2(3) . . ?
C4 C2 Ni01 135.5(3) . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
N1 C1 Ni01 123.5(3) . . ?
N1 C1 C3 100.3(3) . . ?
C3 C1 Ni01 135.4(3) . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C15 C14 N1 121.5(4) . . ?
C13 C14 N1 118.1(3) . . ?
C13 C14 C15 120.3(4) . . ?
N5 C3 C1 107.6(3) . . ?
N5 C3 C5 117.1(3) . . ?
C1 C3 C5 134.6(4) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 C19 133.7(4) . . ?
C13 C18 C19 105.4(3) . . ?
N10 C13 C18 112.6(3) . . ?
C14 C13 N10 128.6(4) . . ?
C14 C13 C18 118.8(4) . . ?
C20 C19 C18 133.9(4) . . ?
C20 C19 C24 121.3(4) . . ?
C24 C19 C18 104.8(3) . . ?
C15 C16 C25 119.1(3) . . ?
C17 C16 C15 118.3(4) . . ?
C17 C16 C25 122.5(4) . . ?
N10 C24 C19 113.1(3) . . ?
N10 C24 C23 128.8(4) . . ?
C23 C24 C19 118.1(4) . . ?
N6 C4 C2 107.4(4) . . ?
N6 C4 C6 117.1(4) . . ?
C2 C4 C6 135.4(4) . . ?
C24 C23 N2 118.2(4) . . ?
C22 C23 N2 121.6(4) . . ?
C22 C23 C24 120.2(4) . . ?
C20 C21 C22 118.2(4) . . ?
C20 C21 C29 122.2(4) . . ?
C22 C21 C29 119.6(4) . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
H7A C7 H7B 107.9 . . ?
C9 C7 H7A 109.2 . . ?
C9 C7 H7B 109.2 . . ?
C9 C7 C5 112.0(3) . . ?
C5 C7 H7A 109.2 . . ?
C5 C7 H7B 109.2 . . ?
N40 C44 H44 119.1 . . ?
N40 C44 C43 121.9(4) . . ?
C43 C44 H44 119.1 . . ?
C28 C25 C16 110.3(3) . . ?
C28 C25 C27 108.4(4) . . ?
C28 C25 C26 108.1(4) . . ?
C27 C25 C16 111.5(3) . . ?
C26 C25 C16 110.0(3) . . ?
C26 C25 C27 108.4(4) . . ?
N5 C11 H11A 110.0 . . ?
N5 C11 H11B 110.0 . . ?
N5 C11 C9 108.6(3) . . ?
H11A C11 H11B 108.4 . . ?
C9 C11 H11A 110.0 . . ?
C9 C11 H11B 110.0 . . ?
C7 C9 H9A 109.7 . . ?
C7 C9 H9B 109.7 . . ?
C11 C9 C7 110.0(4) . . ?
C11 C9 H9A 109.7 . . ?
C11 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
H8A C8 H8B 107.8 . . ?
C10 C8 H8A 109.0 . . ?
C10 C8 H8B 109.0 . . ?
C10 C8 C6 113.1(4) . . ?
C6 C8 H8A 109.0 . . ?
C6 C8 H8B 109.0 . . ?
C3 C5 C7 113.5(3) . . ?
C3 C5 H5A 108.9 . . ?
C3 C5 H5B 108.9 . . ?
C7 C5 H5A 108.9 . . ?
C7 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C44 C43 H43 120.6 . . ?
C42 C43 C44 118.9(5) . . ?
C42 C43 H43 120.6 . . ?
N40 C40 H40 119.1 . . ?
N40 C40 C41 121.7(4) . . ?
C41 C40 H40 119.1 . . ?
C30 C29 C21 112.0(3) . . ?
C30 C29 C32 108.3(4) . . ?
C30 C29 C31 108.2(4) . . ?
C32 C29 C21 111.4(3) . . ?
C32 C29 C31 108.3(4) . . ?
C31 C29 C21 108.5(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.5(4) . . ?
C41 C42 H42 120.3 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C12 H12A 109.8 . . ?
N6 C12 H12B 109.8 . . ?
N6 C12 C10 109.4(4) . . ?
H12A C12 H12B 108.2 . . ?
C10 C12 H12A 109.8 . . ?
C10 C12 H12B 109.8 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C40 C41 C42 119.3(4) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C10 H10A 109.6 . . ?
C8 C10 H10B 109.6 . . ?
C12 C10 C8 110.3(4) . . ?
C12 C10 H10A 109.6 . . ?
C12 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C6 C8 114.3(4) . . ?
C4 C6 H6A 108.7 . . ?
C4 C6 H6B 108.7 . . ?
C8 C6 H6A 108.7 . . ?
C8 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
F3 B1 F2 108.3(5) . . ?
F4 B1 F3 111.3(5) . . ?
F4 B1 F2 108.1(5) . . ?
F4 B1 F1 112.3(5) . . ?
F1 B1 F3 109.2(5) . . ?
F1 B1 F2 107.6(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
Ni01 N40 C44 C43 178.2(3) . . . . ?
Ni01 N40 C40 C41 -178.6(3) . . . . ?
Ni01 N10 C13 C14 -4.2(6) . . . . ?
Ni01 N10 C13 C18 178.2(3) . . . . ?
Ni01 N10 C24 C19 -177.1(3) . . . . ?
Ni01 N10 C24 C23 5.3(6) . . . . ?
Ni01 C2 C4 N6 -177.8(3) . . . . ?
Ni01 C2 C4 C6 -0.5(8) . . . . ?
Ni01 C1 C3 N5 -167.7(3) . . . . ?
Ni01 C1 C3 C5 22.2(7) . . . . ?
N2 C2 C4 N6 0.5(4) . . . . ?
N2 C2 C4 C6 177.8(5) . . . . ?
N2 C23 C22 C21 177.2(4) . . . . ?
N40 C44 C43 C42 0.3(6) . . . . ?
N40 C40 C41 C42 0.6(7) . . . . ?
N10 C24 C23 N2 3.4(6) . . . . ?
N10 C24 C23 C22 -177.4(4) . . . . ?
N1 C1 C3 N5 2.3(4) . . . . ?
N1 C1 C3 C5 -167.8(4) . . . . ?
N1 C14 C13 N10 6.8(6) . . . . ?
N1 C14 C13 C18 -175.7(4) . . . . ?
N5 C3 C5 C7 19.0(5) . . . . ?
N5 C11 C9 C7 -50.6(5) . . . . ?
N3 N1 C1 Ni01 168.9(3) . . . . ?
N3 N1 C1 C3 -2.7(4) . . . . ?
N3 N1 C14 C15 0.3(6) . . . . ?
N3 N1 C14 C13 177.7(4) . . . . ?
N3 N5 C3 C1 -1.4(5) . . . . ?
N3 N5 C3 C5 170.7(3) . . . . ?
N3 N5 C11 C9 -154.6(4) . . . . ?
N6 C4 C6 C8 -12.0(6) . . . . ?
N6 C12 C10 C8 49.2(6) . . . . ?
N4 N2 C2 Ni01 178.5(3) . . . . ?
N4 N2 C2 C4 -0.1(5) . . . . ?
N4 N2 C23 C24 173.0(4) . . . . ?
N4 N2 C23 C22 -6.1(6) . . . . ?
N4 N6 C4 C2 -0.8(5) . . . . ?
N4 N6 C4 C6 -178.7(4) . . . . ?
N4 N6 C12 C10 159.5(4) . . . . ?
C2 Ni01 N40 C44 78.9(3) . . . . ?
C2 Ni01 N40 C40 -102.6(3) . . . . ?
C2 Ni01 N10 C13 172.7(3) . . . . ?
C2 Ni01 N10 C24 -10.2(3) . . . . ?
C2 N2 N4 N6 -0.3(5) . . . . ?
C2 N2 C23 C24 -2.8(6) . . . . ?
C2 N2 C23 C22 178.0(4) . . . . ?
C2 C4 C6 C8 170.9(4) . . . . ?
C15 C14 C13 N10 -175.8(4) . . . . ?
C15 C14 C13 C18 1.7(6) . . . . ?
C15 C16 C25 C28 -46.2(5) . . . . ?
C15 C16 C25 C27 -166.7(4) . . . . ?
C15 C16 C25 C26 73.0(5) . . . . ?
C1 Ni01 N40 C44 -102.1(3) . . . . ?
C1 Ni01 N40 C40 76.3(3) . . . . ?
C1 Ni01 N10 C13 -6.3(4) . . . . ?
C1 Ni01 N10 C24 170.9(3) . . . . ?
C1 N1 N3 N5 2.0(4) . . . . ?
C1 N1 C14 C15 -171.1(4) . . . . ?
C1 N1 C14 C13 6.3(6) . . . . ?
C1 C3 C5 C7 -171.7(4) . . . . ?
C17 C18 C13 N10 176.6(4) . . . . ?
C17 C18 C13 C14 -1.3(6) . . . . ?
C17 C18 C19 C20 4.8(8) . . . . ?
C17 C18 C19 C24 -176.0(4) . . . . ?
C17 C16 C25 C28 134.9(4) . . . . ?
C17 C16 C25 C27 14.4(6) . . . . ?
C17 C16 C25 C26 -106.0(5) . . . . ?
C14 N1 N3 N5 -170.4(3) . . . . ?
C14 N1 C1 Ni01 -19.7(6) . . . . ?
C14 N1 C1 C3 168.7(4) . . . . ?
C14 C15 C16 C17 -1.9(6) . . . . ?
C14 C15 C16 C25 179.1(4) . . . . ?
C3 N5 N3 N1 -0.3(4) . . . . ?
C3 N5 C11 C9 29.2(6) . . . . ?
C20 C19 C24 N10 177.9(4) . . . . ?
C20 C19 C24 C23 -4.3(6) . . . . ?
C20 C21 C22 C23 -2.2(6) . . . . ?
C20 C21 C29 C30 -1.7(6) . . . . ?
C20 C21 C29 C32 -123.2(4) . . . . ?
C20 C21 C29 C31 117.7(4) . . . . ?
C18 C17 C16 C15 2.3(6) . . . . ?
C18 C17 C16 C25 -178.7(4) . . . . ?
C18 C19 C24 N10 -1.4(4) . . . . ?
C18 C19 C24 C23 176.4(4) . . . . ?
C13 N10 C24 C19 0.6(4) . . . . ?
C13 N10 C24 C23 -177.0(4) . . . . ?
C13 C18 C19 C20 -177.5(4) . . . . ?
C13 C18 C19 C24 1.6(4) . . . . ?
C19 C20 C21 C22 3.0(6) . . . . ?
C19 C20 C21 C29 -174.9(4) . . . . ?
C19 C18 C13 N10 -1.4(5) . . . . ?
C19 C18 C13 C14 -179.3(4) . . . . ?
C19 C24 C23 N2 -174.1(3) . . . . ?
C19 C24 C23 C22 5.1(6) . . . . ?
C16 C15 C14 N1 177.2(4) . . . . ?
C16 C15 C14 C13 -0.1(6) . . . . ?
C16 C17 C18 C13 -0.8(6) . . . . ?
C16 C17 C18 C19 176.5(4) . . . . ?
C24 N10 C13 C14 178.1(4) . . . . ?
C24 N10 C13 C18 0.5(4) . . . . ?
C24 C23 C22 C21 -2.0(6) . . . . ?
C4 N6 N4 N2 0.7(5) . . . . ?
C4 N6 C12 C10 -24.3(7) . . . . ?
C23 N2 N4 N6 -176.7(3) . . . . ?
C23 N2 C2 Ni01 -5.7(6) . . . . ?
C23 N2 C2 C4 175.8(4) . . . . ?
C21 C20 C19 C18 179.3(4) . . . . ?
C21 C20 C19 C24 0.2(6) . . . . ?
C22 C21 C29 C30 -179.6(4) . . . . ?
C22 C21 C29 C32 59.0(5) . . . . ?
C22 C21 C29 C31 -60.2(5) . . . . ?
C44 N40 C40 C41 -0.2(6) . . . . ?
C44 C43 C42 C41 0.2(7) . . . . ?
C11 N5 N3 N1 -177.0(3) . . . . ?
C11 N5 C3 C1 174.9(4) . . . . ?
C11 N5 C3 C5 -13.0(6) . . . . ?
C9 C7 C5 C3 -43.6(5) . . . . ?
C5 C7 C9 C11 61.1(5) . . . . ?
C43 C42 C41 C40 -0.6(7) . . . . ?
C40 N40 C44 C43 -0.3(6) . . . . ?
C29 C21 C22 C23 175.8(4) . . . . ?
C12 N6 N4 N2 177.4(4) . . . . ?
C12 N6 C4 C2 -177.1(4) . . . . ?
C12 N6 C4 C6 5.1(7) . . . . ?
C10 C8 C6 C4 39.6(6) . . . . ?
C6 C8 C10 C12 -59.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_test4_a
_database_code_depnum_ccdc_archive 'CCDC 2294435'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H53 N7 Ni S, 2(C7 H8)'
_chemical_formula_sum            'C65 H69 N7 Ni S'
_chemical_formula_weight         1039.04
_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'
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'
S S 0.1246 0.1234 '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                   15.78(5)
_cell_length_b                   17.42(5)
_cell_length_c                   20.19(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.02(12)
_cell_angle_gamma                90
_cell_volume                     5408(28)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7964
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1097 before and 0.0649 after correction.
 
For component 2:
 wR2(int) was 0.1080 before and 0.0689 after correction.
 The Ratio of minimum to maximum transmission is 0.93.

Final HKLF 4 output contains 152352 reflections, Rint = 0.1968
 (25941 with I > 3sig(I), Rint = 0.0575)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9661
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.182
_diffrn_reflns_theta_max         25.182
_diffrn_reflns_theta_min         1.891
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7424
_reflns_number_total             9661
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         9661
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.1073
_refine_ls_restrained_S_all      1.165
_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)+45.9682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2301
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5662(19)
 0.4338(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C100-C105
 1.39 with sigma of 0.01
 C100-C101 \\sim C102-C103 \\sim C104-C105
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C106) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C101) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C28A) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: C28(0.67) H28A(0.67) H28B(0.67) H28C(0.67) C26(0.67) H26A(0.67)
 H26B(0.67) H26C(0.67) C27(0.67) H27A(0.67) H27B(0.67) H27C(0.67) C26A(0.33)
 H26D(0.33) H26E(0.33) H26F(0.33) C28A(0.33) H28D(0.33) H28E(0.33) H28F(0.33)
 C27A(0.33) H27D(0.33) H27E(0.33) H27F(0.33)
6.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C7(H7A,H7B), C9(H9A,H9B), C6(H6A,H6B), C5(H5A,H5B), C10(H10A,
 H10B), C8(H8A,H8B), C11(H11A,H11B)
6.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C49(H49), C48(H48), C52(H52), C58(H58), C50(H50), C46(H46),
 C22(H22), C20(H20), C15(H15), C54(H54), C17(H17), C55(H55), C42(H42), C57(H57),
  C44(H44), C56(H56), C201(H201), C45(H45), C204(H204), C43(H43), C203(H203),
 C205(H205), C202(H202), C103(H103), C102(H102), C105(H105), C101(H101),
 C104(H104)
6.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C206(H20A,H20B,
 H20C), C106(H10C,H10D,H10E), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C26A(H26D,H26E,H26F), C28A(H28D,H28E,H28F), C27A(H27D,
 H27E,H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.43229(8) 0.36950(6) 0.63409(6) 0.0236(2) Uani 1 1 d . . . . .
S1 S 0.55419(14) 0.37813(12) 0.71605(11) 0.0260(5) Uani 1 1 d . . . . .
N5 N 0.4625(5) 0.1437(4) 0.5900(4) 0.0283(18) Uani 1 1 d . . . . .
N10 N 0.3104(4) 0.3716(4) 0.6002(3) 0.0247(16) Uani 1 1 d . . . . .
C51 C 0.4151(7) 0.1423(5) 0.7571(5) 0.041(3) Uani 1 1 d . . . . .
H51 H 0.357841 0.121854 0.749028 0.049 Uiso 1 1 calc R U . . .
N4 N 0.3897(5) 0.5928(4) 0.5682(4) 0.0285(18) Uani 1 1 d . . . . .
N2 N 0.3723(5) 0.5257(4) 0.5951(4) 0.0235(16) Uani 1 1 d . . . . .
N3 N 0.3773(5) 0.1414(4) 0.5867(4) 0.0307(18) Uani 1 1 d . . . . .
N6 N 0.4735(5) 0.5864(4) 0.5699(4) 0.0243(16) Uani 1 1 d . . . . .
N1 N 0.3618(5) 0.2141(4) 0.6050(3) 0.0261(16) Uani 1 1 d . . . . .
C2 C 0.4400(6) 0.4756(5) 0.6130(4) 0.0245(18) Uani 1 1 d . . . . .
C12 C 0.5160(7) 0.6459(5) 0.5391(5) 0.034(2) Uani 1 1 d . . . . .
H12A H 0.493786 0.696821 0.548791 0.041 Uiso 1 1 calc R U . . .
H12B H 0.502763 0.638744 0.489148 0.041 Uiso 1 1 calc R U . . .
C49 C 0.5661(8) 0.1267(5) 0.7648(4) 0.040(2) Uani 1 1 d . . . . .
H49 H 0.614174 0.094710 0.762742 0.048 Uiso 1 1 calc R U . . .
C48 C 0.5781(7) 0.2034(5) 0.7766(4) 0.032(2) Uani 1 1 d . . . . .
H48 H 0.634789 0.224219 0.781667 0.038 Uiso 1 1 calc R U . A 1
C1 C 0.4340(6) 0.2613(4) 0.6202(4) 0.0227(17) Uani 1 1 d . . . . .
C13 C 0.2566(6) 0.3105(5) 0.6020(5) 0.029(2) Uani 1 1 d . . . . .
C24 C 0.2610(5) 0.4348(5) 0.6001(4) 0.0248(18) Uani 1 1 d . . . . .
C53 C 0.4485(6) 0.3741(5) 0.8144(4) 0.028(2) Uani 1 1 d . . . . .
C47 C 0.5104(6) 0.2517(5) 0.7816(4) 0.0271(19) Uani 1 1 d . . . . .
C14 C 0.2757(6) 0.2339(5) 0.6055(4) 0.029(2) Uani 1 1 d . . . . .
C52 C 0.4276(6) 0.2201(5) 0.7702(4) 0.0270(19) Uani 1 1 d . . . . .
H52 H 0.379134 0.252004 0.771493 0.032 Uiso 1 1 calc R U . . .
C58 C 0.4312(8) 0.3550(5) 0.8766(4) 0.036(2) Uani 1 1 d . . . . .
H58 H 0.469622 0.321515 0.906188 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6422(6) 0.1502(5) 0.6076(5) 0.038(2) Uani 1 1 d . . . . .
H7A H 0.655006 0.125635 0.653004 0.046 Uiso 1 1 calc R U . . .
H7B H 0.698199 0.161209 0.595225 0.046 Uiso 1 1 calc R U . . .
C50 C 0.4819(7) 0.0949(6) 0.7555(5) 0.040(3) Uani 1 1 d . . . . .
H50 H 0.472713 0.041377 0.748306 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4986(6) 0.2123(5) 0.6091(4) 0.0260(19) Uani 1 1 d . . . . .
C41 C 0.6082(6) 0.3537(5) 0.8528(5) 0.031(2) Uani 1 1 d . . . . .
C19 C 0.1730(6) 0.4192(5) 0.6015(4) 0.028(2) Uani 1 1 d . . . . .
C23 C 0.2854(6) 0.5108(5) 0.5997(5) 0.031(2) Uani 1 1 d . . . . .
C46 C 0.6478(6) 0.2986(5) 0.8986(5) 0.032(2) Uani 1 1 d . . . . .
H46 H 0.627409 0.247101 0.894630 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1421(6) 0.5529(6) 0.6061(5) 0.036(2) Uani 1 1 d . . . . .
C16 C 0.1263(7) 0.2037(7) 0.6076(5) 0.045(3) Uani 1 1 d . . . . .
C9 C 0.5892(6) 0.0959(5) 0.5560(5) 0.039(2) Uani 1 1 d . . . . .
H9A H 0.623784 0.049158 0.553066 0.046 Uiso 1 1 calc R U . . .
H9B H 0.576289 0.120861 0.510785 0.046 Uiso 1 1 calc R U . . .
C22 C 0.2259(6) 0.5691(5) 0.6035(5) 0.033(2) Uani 1 1 d . . . . .
H22 H 0.244134 0.621121 0.604229 0.040 Uiso 1 1 calc R U . . .
C20 C 0.1163(6) 0.4765(6) 0.6054(5) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.058378 0.464420 0.607751 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2121(6) 0.1812(6) 0.6085(5) 0.035(2) Uani 1 1 d . . . . .
H15 H 0.226358 0.128185 0.611395 0.042 Uiso 1 1 calc R U . . .
C40 C 0.5277(6) 0.3362(5) 0.7942(5) 0.030(2) Uani 1 1 d . . . . .
C4 C 0.5082(6) 0.5192(5) 0.5964(4) 0.0222(18) Uani 1 1 d . . . . .
C6 C 0.6037(6) 0.5066(5) 0.6064(5) 0.032(2) Uani 1 1 d . . . . .
H6A H 0.614353 0.453123 0.593877 0.038 Uiso 1 1 calc R U . . .
H6B H 0.631737 0.513736 0.655021 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1713(6) 0.3352(6) 0.6033(4) 0.032(2) Uani 1 1 d . . . . .
C54 C 0.3920(6) 0.4240(5) 0.7736(5) 0.034(2) Uani 1 1 d . . . . .
H54 H 0.403646 0.439818 0.731519 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1056(7) 0.2818(6) 0.6056(5) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.048233 0.298316 0.605700 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5936(6) 0.2245(5) 0.6105(5) 0.031(2) Uani 1 1 d . . . . .
H5A H 0.620980 0.252388 0.652579 0.038 Uiso 1 1 calc R U . . .
H5B H 0.598703 0.257002 0.571379 0.038 Uiso 1 1 calc R U . . .
C55 C 0.3186(6) 0.4516(6) 0.7926(5) 0.036(2) Uani 1 1 d . . . . .
H55 H 0.279409 0.484152 0.762539 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6126(7) 0.6427(5) 0.5666(5) 0.034(2) Uani 1 1 d . . . . .
H10A H 0.626889 0.661333 0.614082 0.041 Uiso 1 1 calc R U . . .
H10B H 0.642026 0.676470 0.539277 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6448(6) 0.5613(6) 0.5640(5) 0.035(2) Uani 1 1 d . . . . .
H8A H 0.708784 0.560403 0.580929 0.042 Uiso 1 1 calc R U . . .
H8B H 0.631526 0.543474 0.516264 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6363(7) 0.4290(6) 0.8629(5) 0.043(3) Uani 1 1 d . . . . .
H42 H 0.607684 0.468227 0.833486 0.052 Uiso 1 1 calc R U . . .
C57 C 0.3601(6) 0.3833(6) 0.8965(5) 0.039(2) Uani 1 1 d . . . . .
H57 H 0.349932 0.369355 0.939486 0.047 Uiso 1 1 calc R U . . .
C44 C 0.7475(7) 0.3921(7) 0.9590(6) 0.050(3) Uani 1 1 d . . . . .
H44 H 0.796087 0.404844 0.994545 0.060 Uiso 1 1 calc R U . . .
C56 C 0.3021(7) 0.4326(6) 0.8541(5) 0.039(2) Uani 1 1 d . . . . .
H56 H 0.252508 0.452272 0.867678 0.047 Uiso 1 1 calc R U . . .
C201 C 0.1542(7) 0.2202(7) 0.2937(7) 0.057(3) Uani 1 1 d . . . . .
H201 H 0.162440 0.221979 0.248585 0.068 Uiso 1 1 calc R U . . .
C45 C 0.7175(7) 0.3192(6) 0.9500(5) 0.043(3) Uani 1 1 d . . . . .
H45 H 0.745504 0.280550 0.980402 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5042(7) 0.0732(6) 0.5743(5) 0.039(2) Uani 1 1 d . . . . .
H11A H 0.466030 0.046191 0.535641 0.047 Uiso 1 1 calc R U . . .
H11B H 0.515672 0.038446 0.614098 0.047 Uiso 1 1 calc R U . . .
C29 C 0.0776(7) 0.6170(6) 0.6101(6) 0.044(3) Uani 1 1 d . . . . .
C200 C 0.1079(8) 0.1625(8) 0.3110(7) 0.060(3) Uani 1 1 d . . . . .
C25 C 0.0576(8) 0.1425(7) 0.6108(6) 0.053(3) Uani 1 1 d . . . . .
C100 C 0.8157(10) 0.3708(8) 0.6990(9) 0.082(4) Uani 1 1 d D U . B 1
C204 C 0.1345(9) 0.2134(9) 0.4225(6) 0.063(4) Uani 1 1 d . . . . .
H204 H 0.128211 0.210570 0.468134 0.075 Uiso 1 1 calc R U . . .
C43 C 0.7053(7) 0.4470(6) 0.9150(5) 0.042(3) Uani 1 1 d . . . . .
H43 H 0.724361 0.498799 0.920882 0.051 Uiso 1 1 calc R U . . .
C203 C 0.1805(8) 0.2732(8) 0.4055(7) 0.066(4) Uani 1 1 d . . . . .
H203 H 0.205355 0.311072 0.437903 0.079 Uiso 1 1 calc R U . . .
C205 C 0.0973(9) 0.1582(9) 0.3795(7) 0.070(4) Uani 1 1 d . . . . .
H205 H 0.065129 0.117877 0.393909 0.084 Uiso 1 1 calc R U . . .
C31 C 0.1155(10) 0.6984(7) 0.6054(8) 0.073(4) Uani 1 1 d . . . . .
H31A H 0.164959 0.706591 0.643961 0.110 Uiso 1 1 calc R U . . .
H31B H 0.070595 0.736929 0.606560 0.110 Uiso 1 1 calc R U . . .
H31C H 0.135011 0.703264 0.562842 0.110 Uiso 1 1 calc R U . . .
C202 C 0.1901(8) 0.2768(8) 0.3378(7) 0.068(4) Uani 1 1 d . . . . .
H202 H 0.221011 0.317941 0.323133 0.082 Uiso 1 1 calc R U . . .
C30 C -0.0012(8) 0.6089(8) 0.5505(7) 0.077(4) Uani 1 1 d . . . . .
H30A H 0.016943 0.617246 0.507683 0.116 Uiso 1 1 calc R U . . .
H30B H -0.045179 0.647103 0.554881 0.116 Uiso 1 1 calc R U . . .
H30C H -0.025742 0.557274 0.550651 0.116 Uiso 1 1 calc R U . . .
C32 C 0.0502(11) 0.6146(9) 0.6771(7) 0.091(5) Uani 1 1 d . . . . .
H32A H 0.022367 0.565194 0.681663 0.137 Uiso 1 1 calc R U . . .
H32B H 0.009006 0.656312 0.678595 0.137 Uiso 1 1 calc R U . . .
H32C H 0.101453 0.620759 0.714472 0.137 Uiso 1 1 calc R U . . .
C206 C 0.0675(9) 0.1010(9) 0.2622(8) 0.081(4) Uani 1 1 d . . . . .
H20A H 0.024573 0.124047 0.224742 0.122 Uiso 1 1 calc R U . . .
H20B H 0.038683 0.063422 0.285802 0.122 Uiso 1 1 calc R U . . .
H20C H 0.112700 0.075378 0.244084 0.122 Uiso 1 1 calc R U . . .
C103 C 0.8380(13) 0.4396(11) 0.5853(11) 0.113(6) Uani 1 1 d D U . B 1
H103 H 0.841699 0.462529 0.543351 0.136 Uiso 1 1 calc R U . B 1
C102 C 0.8221(12) 0.3650(11) 0.5845(11) 0.109(6) Uani 1 1 d D U . B 1
H102 H 0.818280 0.337225 0.543426 0.131 Uiso 1 1 calc R U . B 1
C105 C 0.8331(10) 0.4468(8) 0.6917(9) 0.089(5) Uani 1 1 d D U . B 1
H105 H 0.834044 0.477365 0.730784 0.107 Uiso 1 1 calc R U . B 1
C101 C 0.8109(14) 0.3257(14) 0.6426(11) 0.139(8) Uani 1 1 d D U . B 1
H101 H 0.800738 0.271992 0.642774 0.167 Uiso 1 1 calc R U . B 1
C104 C 0.8490(15) 0.4851(14) 0.6384(11) 0.141(8) Uani 1 1 d D U . B 1
H104 H 0.865879 0.537529 0.638840 0.169 Uiso 1 1 calc R U . B 1
C106 C 0.8057(18) 0.3497(16) 0.7659(15) 0.195(12) Uani 1 1 d . U . B 1
H10C H 0.830194 0.390149 0.798343 0.293 Uiso 1 1 calc R U . B 1
H10D H 0.836369 0.301331 0.779686 0.293 Uiso 1 1 calc R U . B 1
H10E H 0.743827 0.343312 0.765169 0.293 Uiso 1 1 calc R U . B 1
C28 C -0.0299(11) 0.1800(10) 0.6192(9) 0.055(4) Uani 0.67 1 d . U P C 1
H28A H -0.075509 0.140746 0.613028 0.082 Uiso 0.67 1 calc R U P C 1
H28B H -0.047074 0.220465 0.585110 0.082 Uiso 0.67 1 calc R U P C 1
H28C H -0.021788 0.202260 0.664819 0.082 Uiso 0.67 1 calc R U P C 1
C26 C 0.0882(13) 0.0961(12) 0.6765(11) 0.068(6) Uani 0.67 1 d . U P C 1
H26A H 0.093982 0.130333 0.715798 0.102 Uiso 0.67 1 calc R U P C 1
H26B H 0.144569 0.072435 0.676716 0.102 Uiso 0.67 1 calc R U P C 1
H26C H 0.045511 0.055938 0.678968 0.102 Uiso 0.67 1 calc R U P C 1
C27 C 0.0410(14) 0.0926(12) 0.5523(10) 0.069(5) Uani 0.67 1 d . U P C 1
H27A H -0.001571 0.053405 0.557514 0.103 Uiso 0.67 1 calc R U P C 1
H27B H 0.095320 0.067586 0.548363 0.103 Uiso 0.67 1 calc R U P C 1
H27C H 0.018094 0.122816 0.511254 0.103 Uiso 0.67 1 calc R U P C 1
C26A C 0.036(2) 0.137(2) 0.6725(18) 0.054(9) Uani 0.33 1 d . U P C 2
H26D H 0.005995 0.184358 0.681063 0.081 Uiso 0.33 1 calc R U P C 2
H26E H 0.088512 0.130362 0.708358 0.081 Uiso 0.33 1 calc R U P C 2
H26F H -0.002996 0.093196 0.672322 0.081 Uiso 0.33 1 calc R U P C 2
C28A C -0.016(3) 0.144(3) 0.546(2) 0.076(12) Uani 0.33 1 d . U P C 2
H28D H -0.055343 0.100019 0.546883 0.114 Uiso 0.33 1 calc R U P C 2
H28E H 0.008412 0.140108 0.505877 0.114 Uiso 0.33 1 calc R U P C 2
H28F H -0.049231 0.191654 0.544486 0.114 Uiso 0.33 1 calc R U P C 2
C27A C 0.091(2) 0.055(2) 0.5915(19) 0.051(9) Uani 0.33 1 d . U P C 2
H27D H 0.144721 0.041247 0.624177 0.076 Uiso 0.33 1 calc R U P C 2
H27E H 0.101632 0.055924 0.545570 0.076 Uiso 0.33 1 calc R U P C 2
H27F H 0.045852 0.016966 0.593606 0.076 Uiso 0.33 1 calc R U P C 2


_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 S1 2.243(6) . ?
Ni1 N10 1.892(9) . ?
Ni1 C2 1.906(10) . ?
Ni1 C1 1.907(10) . ?
S1 C40 1.870(10) . ?
N5 N3 1.332(12) . ?
N5 C3 1.342(11) . ?
N5 C11 1.462(12) . ?
N10 C13 1.366(11) . ?
N10 C24 1.347(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(13) . ?
C51 C50 1.345(15) . ?
N4 N2 1.343(10) . ?
N4 N6 1.319(11) . ?
N2 C2 1.365(11) . ?
N2 C23 1.419(12) . ?
N3 N1 1.356(10) . ?
N6 C12 1.450(12) . ?
N6 C4 1.351(11) . ?
N1 C1 1.382(11) . ?
N1 C14 1.404(12) . ?
C2 C4 1.418(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C10 1.502(13) . ?
C49 H49 0.9500 . ?
C49 C48 1.362(13) . ?
C49 C50 1.412(16) . ?
C48 H48 0.9500 . ?
C48 C47 1.381(13) . ?
C1 C3 1.385(13) . ?
C13 C14 1.366(13) . ?
C13 C18 1.420(13) . ?
C24 C19 1.422(13) . ?
C24 C23 1.379(13) . ?
C53 C58 1.385(13) . ?
C53 C40 1.547(13) . ?
C53 C54 1.378(13) . ?
C47 C52 1.390(13) . ?
C47 C40 1.507(13) . ?
C14 C15 1.373(13) . ?
C52 H52 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.365(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C9 1.512(13) . ?
C7 C5 1.512(13) . ?
C50 H50 0.9500 . ?
C3 C5 1.508(13) . ?
C41 C46 1.380(13) . ?
C41 C40 1.559(13) . ?
C41 C42 1.384(13) . ?
C19 C20 1.354(13) . ?
C19 C18 1.464(13) . ?
C23 C22 1.397(13) . ?
C46 H46 0.9500 . ?
C46 C45 1.379(14) . ?
C21 C22 1.365(14) . ?
C21 C20 1.390(15) . ?
C21 C29 1.525(14) . ?
C16 C15 1.404(15) . ?
C16 C17 1.398(16) . ?
C16 C25 1.533(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C11 1.521(15) . ?
C22 H22 0.9500 . ?
C20 H20 0.9500 . ?
C15 H15 0.9500 . ?
C4 C6 1.491(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.519(13) . ?
C18 C17 1.402(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(14) . ?
C17 H17 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C55 H55 0.9500 . ?
C55 C56 1.366(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C8 1.510(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C42 H42 0.9500 . ?
C42 C43 1.371(14) . ?
C57 H57 0.9500 . ?
C57 C56 1.398(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.355(16) . ?
C44 C43 1.371(15) . ?
C56 H56 0.9500 . ?
C201 H201 0.9500 . ?
C201 C200 1.335(18) . ?
C201 C202 1.363(17) . ?
C45 H45 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C29 C31 1.551(17) . ?
C29 C30 1.530(16) . ?
C29 C32 1.511(17) . ?
C200 C205 1.433(19) . ?
C200 C206 1.497(18) . ?
C25 C28 1.57(2) . ?
C25 C26 1.53(2) . ?
C25 C27 1.44(2) . ?
C25 C26A 1.37(4) . ?
C25 C28A 1.54(4) . ?
C25 C27A 1.69(4) . ?
C100 C105 1.367(10) . ?
C100 C101 1.371(17) . ?
C100 C106 1.44(3) . ?
C204 H204 0.9500 . ?
C204 C203 1.357(19) . ?
C204 C205 1.339(18) . ?
C43 H43 0.9500 . ?
C203 H203 0.9500 . ?
C203 C202 1.411(19) . ?
C205 H205 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C202 H202 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C206 H20A 0.9800 . ?
C206 H20B 0.9800 . ?
C206 H20C 0.9800 . ?
C103 H103 0.9500 . ?
C103 C102 1.323(17) . ?
C103 C104 1.31(3) . ?
C102 H102 0.9500 . ?
C102 C101 1.40(3) . ?
C105 H105 0.9500 . ?
C105 C104 1.338(17) . ?
C101 H101 0.9500 . ?
C104 H104 0.9500 . ?
C106 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?

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
N10 Ni1 S1 154.1(2) . . ?
N10 Ni1 C2 90.6(3) . . ?
N10 Ni1 C1 90.7(4) . . ?
C2 Ni1 S1 90.7(3) . . ?
C2 Ni1 C1 157.2(3) . . ?
C1 Ni1 S1 97.9(3) . . ?
C40 S1 Ni1 106.2(4) . . ?
N3 N5 C3 113.5(8) . . ?
N3 N5 C11 117.6(8) . . ?
C3 N5 C11 128.9(8) . . ?
C13 N10 Ni1 124.2(6) . . ?
C24 N10 Ni1 123.8(6) . . ?
C24 N10 C13 105.9(7) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C50 C51 C52 121.7(10) . . ?
N6 N4 N2 102.1(7) . . ?
N4 N2 C2 116.4(7) . . ?
N4 N2 C23 118.4(7) . . ?
C2 N2 C23 125.1(7) . . ?
N5 N3 N1 101.5(7) . . ?
N4 N6 C12 119.1(8) . . ?
N4 N6 C4 113.6(8) . . ?
C4 N6 C12 127.1(8) . . ?
N3 N1 C1 115.2(8) . . ?
N3 N1 C14 117.7(7) . . ?
C1 N1 C14 127.1(7) . . ?
N2 C2 Ni1 126.4(7) . . ?
N2 C2 C4 100.7(7) . . ?
C4 C2 Ni1 131.4(7) . . ?
N6 C12 H12A 109.6 . . ?
N6 C12 H12B 109.6 . . ?
N6 C12 C10 110.2(8) . . ?
H12A C12 H12B 108.1 . . ?
C10 C12 H12A 109.6 . . ?
C10 C12 H12B 109.6 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.8(10) . . ?
C50 C49 H49 120.1 . . ?
C49 C48 H48 118.9 . . ?
C49 C48 C47 122.1(10) . . ?
C47 C48 H48 118.9 . . ?
N1 C1 Ni1 125.6(7) . . ?
N1 C1 C3 101.4(7) . . ?
C3 C1 Ni1 131.9(7) . . ?
N10 C13 C18 111.2(8) . . ?
C14 C13 N10 129.1(9) . . ?
C14 C13 C18 119.6(8) . . ?
N10 C24 C19 114.3(8) . . ?
N10 C24 C23 128.4(8) . . ?
C23 C24 C19 117.3(8) . . ?
C58 C53 C40 118.2(8) . . ?
C54 C53 C58 117.4(10) . . ?
C54 C53 C40 124.3(8) . . ?
C48 C47 C52 117.4(8) . . ?
C48 C47 C40 119.6(8) . . ?
C52 C47 C40 122.8(8) . . ?
C13 C14 N1 116.3(8) . . ?
C13 C14 C15 120.0(9) . . ?
C15 C14 N1 123.7(9) . . ?
C51 C52 C47 120.5(9) . . ?
C51 C52 H52 119.8 . . ?
C47 C52 H52 119.8 . . ?
C53 C58 H58 119.2 . . ?
C57 C58 C53 121.5(10) . . ?
C57 C58 H58 119.2 . . ?
H7A C7 H7B 108.1 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 C9 110.7(8) . . ?
C51 C50 C49 118.4(9) . . ?
C51 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
N5 C3 C1 108.3(8) . . ?
N5 C3 C5 119.1(8) . . ?
C1 C3 C5 132.4(8) . . ?
C46 C41 C40 122.8(8) . . ?
C46 C41 C42 118.6(9) . . ?
C42 C41 C40 118.4(8) . . ?
C24 C19 C18 102.4(7) . . ?
C20 C19 C24 121.5(9) . . ?
C20 C19 C18 136.0(9) . . ?
C24 C23 N2 116.9(8) . . ?
C24 C23 C22 120.4(9) . . ?
C22 C23 N2 122.8(8) . . ?
C41 C46 H46 120.4 . . ?
C45 C46 C41 119.2(9) . . ?
C45 C46 H46 120.4 . . ?
C22 C21 C20 118.8(9) . . ?
C22 C21 C29 121.0(10) . . ?
C20 C21 C29 120.2(9) . . ?
C15 C16 C25 119.6(11) . . ?
C17 C16 C15 119.4(10) . . ?
C17 C16 C25 121.0(11) . . ?
C7 C9 H9A 109.2 . . ?
C7 C9 H9B 109.2 . . ?
C7 C9 C11 112.2(9) . . ?
H9A C9 H9B 107.9 . . ?
C11 C9 H9A 109.2 . . ?
C11 C9 H9B 109.2 . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.4(9) . . ?
C21 C22 H22 119.3 . . ?
C19 C20 C21 120.6(9) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C14 C15 C16 121.7(10) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C53 C40 S1 113.8(6) . . ?
C53 C40 C41 106.6(8) . . ?
C47 C40 S1 107.7(6) . . ?
C47 C40 C53 109.6(8) . . ?
C47 C40 C41 113.9(7) . . ?
C41 C40 S1 105.4(6) . . ?
N6 C4 C2 107.2(8) . . ?
N6 C4 C6 119.2(8) . . ?
C2 C4 C6 133.5(8) . . ?
C4 C6 H6A 109.1 . . ?
C4 C6 H6B 109.1 . . ?
C4 C6 C8 112.3(8) . . ?
H6A C6 H6B 107.9 . . ?
C8 C6 H6A 109.1 . . ?
C8 C6 H6B 109.1 . . ?
C13 C18 C19 106.3(8) . . ?
C17 C18 C13 120.8(9) . . ?
C17 C18 C19 133.0(9) . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.5(9) . . ?
C55 C54 H54 119.2 . . ?
C16 C17 C18 118.4(10) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C7 C5 H5A 109.0 . . ?
C7 C5 H5B 109.0 . . ?
C3 C5 C7 113.0(8) . . ?
C3 C5 H5A 109.0 . . ?
C3 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(10) . . ?
C56 C55 H55 119.7 . . ?
C12 C10 H10A 109.6 . . ?
C12 C10 H10B 109.6 . . ?
C12 C10 C8 110.1(8) . . ?
H10A C10 H10B 108.2 . . ?
C8 C10 H10A 109.6 . . ?
C8 C10 H10B 109.6 . . ?
C6 C8 H8A 109.1 . . ?
C6 C8 H8B 109.1 . . ?
C10 C8 C6 112.3(8) . . ?
C10 C8 H8A 109.1 . . ?
C10 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(9) . . ?
C43 C42 H42 119.9 . . ?
C58 C57 H57 119.7 . . ?
C58 C57 C56 120.7(9) . . ?
C56 C57 H57 119.7 . . ?
C45 C44 H44 121.2 . . ?
C45 C44 C43 117.5(10) . . ?
C43 C44 H44 121.2 . . ?
C55 C56 C57 118.2(9) . . ?
C55 C56 H56 120.9 . . ?
C57 C56 H56 120.9 . . ?
C200 C201 H201 118.4 . . ?
C200 C201 C202 123.1(14) . . ?
C202 C201 H201 118.4 . . ?
C46 C45 H45 118.6 . . ?
C44 C45 C46 122.8(10) . . ?
C44 C45 H45 118.6 . . ?
N5 C11 C9 107.3(8) . . ?
N5 C11 H11A 110.2 . . ?
N5 C11 H11B 110.2 . . ?
C9 C11 H11A 110.2 . . ?
C9 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C21 C29 C31 113.3(9) . . ?
C21 C29 C30 109.0(10) . . ?
C30 C29 C31 107.0(11) . . ?
C32 C29 C21 110.9(9) . . ?
C32 C29 C31 105.8(11) . . ?
C32 C29 C30 110.9(12) . . ?
C201 C200 C205 118.7(12) . . ?
C201 C200 C206 123.0(13) . . ?
C205 C200 C206 118.3(14) . . ?
C16 C25 C28 111.3(12) . . ?
C16 C25 C26 108.4(11) . . ?
C16 C25 C28A 111.2(19) . . ?
C16 C25 C27A 111.0(15) . . ?
C26 C25 C28 103.8(13) . . ?
C27 C25 C16 112.5(13) . . ?
C27 C25 C28 109.7(13) . . ?
C27 C25 C26 110.8(15) . . ?
C26A C25 C16 114.3(18) . . ?
C26A C25 C28A 118(3) . . ?
C26A C25 C27A 108(2) . . ?
C28A C25 C27A 92(2) . . ?
C105 C100 C101 116.1(19) . . ?
C105 C100 C106 114.5(18) . . ?
C101 C100 C106 129.5(19) . . ?
C203 C204 H204 117.7 . . ?
C205 C204 H204 117.7 . . ?
C205 C204 C203 124.6(14) . . ?
C42 C43 C44 121.7(10) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C204 C203 H203 121.3 . . ?
C204 C203 C202 117.4(13) . . ?
C202 C203 H203 121.3 . . ?
C200 C205 H205 121.3 . . ?
C204 C205 C200 117.3(14) . . ?
C204 C205 H205 121.3 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C201 C202 C203 118.7(14) . . ?
C201 C202 H202 120.7 . . ?
C203 C202 H202 120.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C200 C206 H20A 109.5 . . ?
C200 C206 H20B 109.5 . . ?
C200 C206 H20C 109.5 . . ?
H20A C206 H20B 109.5 . . ?
H20A C206 H20C 109.5 . . ?
H20B C206 H20C 109.5 . . ?
C102 C103 H103 116.8 . . ?
C104 C103 H103 116.8 . . ?
C104 C103 C102 126(2) . . ?
C103 C102 H102 119.1 . . ?
C103 C102 C101 122(2) . . ?
C101 C102 H102 119.1 . . ?
C100 C105 H105 114.8 . . ?
C104 C105 C100 130(2) . . ?
C104 C105 H105 114.8 . . ?
C100 C101 C102 115(2) . . ?
C100 C101 H101 122.5 . . ?
C102 C101 H101 122.5 . . ?
C103 C104 C105 110(2) . . ?
C103 C104 H104 125.0 . . ?
C105 C104 H104 125.0 . . ?
C100 C106 H10C 109.5 . . ?
C100 C106 H10D 109.5 . . ?
C100 C106 H10E 109.5 . . ?
H10C C106 H10D 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 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 S1 C40 C53 -55.4(7) . . . . ?
Ni1 S1 C40 C47 66.3(6) . . . . ?
Ni1 S1 C40 C41 -171.8(5) . . . . ?
Ni1 N10 C13 C14 -23.9(14) . . . . ?
Ni1 N10 C13 C18 153.1(6) . . . . ?
Ni1 N10 C24 C19 -153.6(6) . . . . ?
Ni1 N10 C24 C23 25.4(13) . . . . ?
Ni1 C2 C4 N6 165.2(6) . . . . ?
Ni1 C2 C4 C6 -19.1(14) . . . . ?
Ni1 C1 C3 N5 -168.7(6) . . . . ?
Ni1 C1 C3 C5 6.8(14) . . . . ?
S1 Ni1 N10 C13 -83.9(9) . . . . ?
S1 Ni1 N10 C24 64.7(9) . . . . ?
N5 N3 N1 C1 -0.5(9) . . . . ?
N5 N3 N1 C14 178.2(7) . . . . ?
N5 C3 C5 C7 -15.4(12) . . . . ?
N10 C13 C14 N1 -2.2(14) . . . . ?
N10 C13 C14 C15 178.3(9) . . . . ?
N10 C13 C18 C19 0.6(10) . . . . ?
N10 C13 C18 C17 -179.7(8) . . . . ?
N10 C24 C19 C20 176.3(8) . . . . ?
N10 C24 C19 C18 0.6(10) . . . . ?
N10 C24 C23 N2 3.8(14) . . . . ?
N10 C24 C23 C22 -176.5(9) . . . . ?
N4 N2 C2 Ni1 -165.9(6) . . . . ?
N4 N2 C2 C4 1.8(9) . . . . ?
N4 N2 C23 C24 154.0(8) . . . . ?
N4 N2 C23 C22 -25.7(12) . . . . ?
N4 N6 C12 C10 160.6(8) . . . . ?
N4 N6 C4 C2 1.1(10) . . . . ?
N4 N6 C4 C6 -175.4(8) . . . . ?
N2 N4 N6 C12 174.5(7) . . . . ?
N2 N4 N6 C4 0.0(9) . . . . ?
N2 C2 C4 N6 -1.6(8) . . . . ?
N2 C2 C4 C6 174.1(9) . . . . ?
N2 C23 C22 C21 178.3(9) . . . . ?
N3 N5 C3 C1 0.2(10) . . . . ?
N3 N5 C3 C5 -176.0(8) . . . . ?
N3 N5 C11 C9 159.6(8) . . . . ?
N3 N1 C1 Ni1 169.9(6) . . . . ?
N3 N1 C1 C3 0.7(9) . . . . ?
N3 N1 C14 C13 -159.3(8) . . . . ?
N3 N1 C14 C15 20.1(12) . . . . ?
N6 N4 N2 C2 -1.2(9) . . . . ?
N6 N4 N2 C23 -178.2(7) . . . . ?
N6 C12 C10 C8 48.6(11) . . . . ?
N6 C4 C6 C8 -18.9(12) . . . . ?
N1 C1 C3 N5 -0.5(8) . . . . ?
N1 C1 C3 C5 175.0(9) . . . . ?
N1 C14 C15 C16 -178.8(9) . . . . ?
C2 Ni1 N10 C13 -176.9(7) . . . . ?
C2 Ni1 N10 C24 -28.2(7) . . . . ?
C2 N2 C23 C24 -22.7(13) . . . . ?
C2 N2 C23 C22 157.6(9) . . . . ?
C2 C4 C6 C8 165.8(9) . . . . ?
C12 N6 C4 C2 -172.9(8) . . . . ?
C12 N6 C4 C6 10.6(13) . . . . ?
C12 C10 C8 C6 -60.6(11) . . . . ?
C49 C48 C47 C52 -3.5(13) . . . . ?
C49 C48 C47 C40 -179.5(8) . . . . ?
C48 C49 C50 C51 1.6(14) . . . . ?
C48 C47 C52 C51 2.4(12) . . . . ?
C48 C47 C40 S1 69.0(9) . . . . ?
C48 C47 C40 C53 -166.8(7) . . . . ?
C48 C47 C40 C41 -47.5(11) . . . . ?
C1 Ni1 N10 C13 25.9(8) . . . . ?
C1 Ni1 N10 C24 174.6(7) . . . . ?
C1 N1 C14 C13 19.3(12) . . . . ?
C1 N1 C14 C15 -161.2(8) . . . . ?
C1 C3 C5 C7 169.5(9) . . . . ?
C13 N10 C24 C19 -0.2(10) . . . . ?
C13 N10 C24 C23 178.8(9) . . . . ?
C13 C14 C15 C16 0.6(14) . . . . ?
C13 C18 C17 C16 1.1(14) . . . . ?
C24 N10 C13 C14 -177.2(9) . . . . ?
C24 N10 C13 C18 -0.2(10) . . . . ?
C24 C19 C20 C21 1.9(14) . . . . ?
C24 C19 C18 C13 -0.6(10) . . . . ?
C24 C19 C18 C17 179.7(10) . . . . ?
C24 C23 C22 C21 -1.4(14) . . . . ?
C53 C58 C57 C56 0.2(16) . . . . ?
C53 C54 C55 C56 2.8(15) . . . . ?
C14 N1 C1 Ni1 -8.8(11) . . . . ?
C14 N1 C1 C3 -178.0(8) . . . . ?
C14 C13 C18 C19 177.8(8) . . . . ?
C14 C13 C18 C17 -2.5(14) . . . . ?
C52 C51 C50 C49 -2.6(15) . . . . ?
C52 C47 C40 S1 -106.8(8) . . . . ?
C52 C47 C40 C53 17.4(11) . . . . ?
C52 C47 C40 C41 136.7(8) . . . . ?
C58 C53 C40 S1 -170.8(7) . . . . ?
C58 C53 C40 C47 68.6(11) . . . . ?
C58 C53 C40 C41 -55.1(11) . . . . ?
C58 C53 C54 C55 -2.7(14) . . . . ?
C58 C57 C56 C55 -0.1(15) . . . . ?
C7 C9 C11 N5 48.9(10) . . . . ?
C50 C51 C52 C47 0.6(14) . . . . ?
C50 C49 C48 C47 1.5(13) . . . . ?
C3 N5 N3 N1 0.2(9) . . . . ?
C3 N5 C11 C9 -21.9(13) . . . . ?
C41 C46 C45 C44 2.0(16) . . . . ?
C41 C42 C43 C44 -0.9(18) . . . . ?
C19 C24 C23 N2 -177.1(8) . . . . ?
C19 C24 C23 C22 2.6(13) . . . . ?
C19 C18 C17 C16 -179.4(10) . . . . ?
C23 N2 C2 Ni1 10.9(12) . . . . ?
C23 N2 C2 C4 178.6(8) . . . . ?
C23 C24 C19 C20 -2.9(13) . . . . ?
C23 C24 C19 C18 -178.6(8) . . . . ?
C46 C41 C40 S1 -131.7(8) . . . . ?
C46 C41 C40 C53 107.1(10) . . . . ?
C46 C41 C40 C47 -13.8(13) . . . . ?
C46 C41 C42 C43 3.6(16) . . . . ?
C9 C7 C5 C3 42.7(12) . . . . ?
C22 C21 C20 C19 -0.7(14) . . . . ?
C22 C21 C29 C31 4.2(14) . . . . ?
C22 C21 C29 C30 123.2(11) . . . . ?
C22 C21 C29 C32 -114.5(13) . . . . ?
C20 C19 C18 C13 -175.4(10) . . . . ?
C20 C19 C18 C17 5.0(19) . . . . ?
C20 C21 C22 C23 0.4(14) . . . . ?
C20 C21 C29 C31 -176.1(10) . . . . ?
C20 C21 C29 C30 -57.1(14) . . . . ?
C20 C21 C29 C32 65.2(14) . . . . ?
C15 C16 C17 C18 1.2(14) . . . . ?
C15 C16 C25 C28 172.2(11) . . . . ?
C15 C16 C25 C26 58.7(15) . . . . ?
C15 C16 C25 C27 -64.2(16) . . . . ?
C15 C16 C25 C26A 105(2) . . . . ?
C15 C16 C25 C28A -118(2) . . . . ?
C15 C16 C25 C27A -17.2(18) . . . . ?
C40 C53 C58 C57 -176.8(9) . . . . ?
C40 C53 C54 C55 175.2(9) . . . . ?
C40 C47 C52 C51 178.3(8) . . . . ?
C40 C41 C46 C45 -178.4(9) . . . . ?
C40 C41 C42 C43 178.1(10) . . . . ?
C4 N6 C12 C10 -25.7(13) . . . . ?
C4 C6 C8 C10 44.1(11) . . . . ?
C18 C13 C14 N1 -178.9(8) . . . . ?
C18 C13 C14 C15 1.6(14) . . . . ?
C18 C19 C20 C21 175.9(10) . . . . ?
C54 C53 C58 C57 1.2(14) . . . . ?
C54 C53 C40 S1 11.3(12) . . . . ?
C54 C53 C40 C47 -109.4(10) . . . . ?
C54 C53 C40 C41 127.0(9) . . . . ?
C54 C55 C56 C57 -1.3(15) . . . . ?
C17 C16 C15 C14 -2.0(15) . . . . ?
C17 C16 C25 C28 -6.0(15) . . . . ?
C17 C16 C25 C26 -119.5(13) . . . . ?
C17 C16 C25 C27 117.6(14) . . . . ?
C17 C16 C25 C26A -73(2) . . . . ?
C17 C16 C25 C28A 64(2) . . . . ?
C17 C16 C25 C27A 164.6(15) . . . . ?
C5 C7 C9 C11 -62.3(11) . . . . ?
C42 C41 C46 C45 -4.1(15) . . . . ?
C42 C41 C40 S1 54.1(10) . . . . ?
C42 C41 C40 C53 -67.2(11) . . . . ?
C42 C41 C40 C47 171.9(9) . . . . ?
C201 C200 C205 C204 0(2) . . . . ?
C45 C44 C43 C42 -1.3(18) . . . . ?
C11 N5 N3 N1 178.9(7) . . . . ?
C11 N5 C3 C1 -178.3(8) . . . . ?
C11 N5 C3 C5 5.4(13) . . . . ?
C29 C21 C22 C23 -179.9(9) . . . . ?
C29 C21 C20 C19 179.6(9) . . . . ?
C200 C201 C202 C203 2.1(19) . . . . ?
C25 C16 C15 C14 179.8(9) . . . . ?
C25 C16 C17 C18 179.3(9) . . . . ?
C100 C105 C104 C103 6(3) . . . . ?
C204 C203 C202 C201 -1.0(19) . . . . ?
C43 C44 C45 C46 0.8(17) . . . . ?
C203 C204 C205 C200 1(2) . . . . ?
C205 C204 C203 C202 0(2) . . . . ?
C202 C201 C200 C205 -1.8(19) . . . . ?
C202 C201 C200 C206 179.1(12) . . . . ?
C206 C200 C205 C204 179.5(12) . . . . ?
C103 C102 C101 C100 1(3) . . . . ?
C102 C103 C104 C105 -6(3) . . . . ?
C105 C100 C101 C102 -2(3) . . . . ?
C101 C100 C105 C104 -2(3) . . . . ?
C104 C103 C102 C101 3(4) . . . . ?
C106 C100 C105 C104 177(2) . . . . ?
C106 C100 C101 C102 179(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5662(19)
2 0.4338(19)

####################################################################### 
# 
# 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_sh_092n_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2294434'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_audit_creation_date             2022-09-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 N10 Ni, C H2 Cl2'
_chemical_formula_sum            'C33 H40 Cl2 N10 Ni'
_chemical_formula_weight         706.36
_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'
Cl Cl 0.1484 0.1585 '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'

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

_cell_length_a                   7.7265(16)
_cell_length_b                   13.252(2)
_cell_length_c                   16.223(3)
_cell_angle_alpha                77.721(7)
_cell_angle_beta                 85.348(7)
_cell_angle_gamma                79.973(7)
_cell_volume                     1596.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2439
_cell_measurement_temperature    103.00
_cell_measurement_theta_max      27.279
_cell_measurement_theta_min      2.241
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1083 before and 0.0859 after correction.
 The Ratio of minimum to maximum transmission is 0.76.

Final HKLF 4 output contains 41783 reflections, Rint = 0.0975
 (10413 with I > 3sig(I), Rint = 0.0508)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5579
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      103.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5098
_reflns_number_total             5579
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5579
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.226
_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)+(0.0022P)²+3.8208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6966(12)
 0.3034(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C8A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(H6BC)=Sof(H6BD)=Sof(H12C)=Sof(H12D)=Sof(C10A)=Sof(H10C)=Sof(H10D)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=1-FVAR(1)
 Sof(H6AA)=Sof(H6AB)=Sof(H12A)=Sof(H12B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6AA,H6AB), C6(H6BC,H6BD), C11(H11A,H11B), C5(H5A,H5B), C9(H9A,H9B),
 C7(H7A,H7B), C12(H12A,H12B), C12(H12C,H12D), C100(H10E,H10F), C8(H8A,H8B),
 C10(H10A,H10B), C10A(H10C,H10D), C8A(H8AA,H8AB)
5.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C15(H15), C22(H22), C17(H17)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.43177(8) 0.77991(5) 0.50090(5) 0.01425(16) Uani 1 1 d . . . . .
Cl11 Cl 0.0661(2) 0.63037(14) 0.86784(10) 0.0396(4) Uani 1 1 d . . . . .
Cl10 Cl -0.1420(2) 0.79547(14) 0.94494(11) 0.0394(4) Uani 1 1 d . . . . .
N6 N 0.7606(6) 0.5162(4) 0.4548(3) 0.0173(11) Uani 1 1 d . . . . .
N10 N 0.4602(6) 0.7550(3) 0.6174(3) 0.0145(10) Uani 1 1 d . . . . .
N2 N 0.6253(6) 0.5661(3) 0.5586(3) 0.0161(10) Uani 1 1 d . . . . .
N5 N 0.1995(6) 1.0909(3) 0.4687(3) 0.0151(10) Uani 1 1 d . . . . .
N1 N 0.3057(5) 0.9744(3) 0.5651(3) 0.0130(10) Uani 1 1 d . . . . .
N3 N 0.2359(6) 1.0761(4) 0.5489(3) 0.0174(11) Uani 1 1 d . . . . .
N12 N 0.2204(7) 0.7755(4) 0.3788(3) 0.0254(11) Uani 1 1 d . . . . .
N4 N 0.7331(6) 0.4833(4) 0.5370(3) 0.0182(11) Uani 1 1 d . . . . .
N11 N 0.3676(6) 0.7872(4) 0.3881(3) 0.0257(12) Uani 1 1 d . . . . .
N13 N 0.0803(8) 0.7663(5) 0.3642(3) 0.0370(13) Uani 1 1 d . . . . .
C13 C 0.4083(6) 0.8234(4) 0.6712(3) 0.0116(11) Uani 1 1 d . . . . .
C24 C 0.5117(7) 0.6598(4) 0.6683(3) 0.0143(11) Uani 1 1 d . . . . .
C19 C 0.4877(6) 0.6635(4) 0.7556(3) 0.0124(11) Uani 1 1 d . . . . .
C6 C 0.7084(7) 0.6656(4) 0.3360(3) 0.0152(12) Uani 1 1 d . . . . .
H6AA H 0.723034 0.739026 0.333321 0.018 Uiso 0.661(18) 1 calc R U P A 1
H6AB H 0.605664 0.666290 0.303083 0.018 Uiso 0.661(18) 1 calc R U P A 1
H6BC H 0.781905 0.720237 0.334463 0.018 Uiso 0.339(18) 1 calc R U P A 2
H6BD H 0.594361 0.700623 0.311958 0.018 Uiso 0.339(18) 1 calc R U P A 2
C18 C 0.4219(6) 0.7729(4) 0.7568(3) 0.0142(11) Uani 1 1 d . . . . .
C21 C 0.5951(7) 0.4783(4) 0.7942(3) 0.0152(11) Uani 1 1 d . . . . .
C3 C 0.2445(7) 1.0045(4) 0.4338(3) 0.0153(12) Uani 1 1 d . . . . .
C14 C 0.3402(7) 0.9294(4) 0.6514(3) 0.0143(11) Uani 1 1 d . . . . .
C23 C 0.5856(7) 0.5645(4) 0.6464(3) 0.0145(11) Uani 1 1 d . . . . .
C20 C 0.5293(7) 0.5737(4) 0.8163(3) 0.0158(11) Uani 1 1 d . . . . .
H20 H 0.512569 0.577425 0.874364 0.019 Uiso 1 1 calc R U . . .
C15 C 0.2993(7) 0.9846(4) 0.7144(3) 0.0140(11) Uani 1 1 d . . . . .
H15 H 0.256174 1.057498 0.700027 0.017 Uiso 1 1 calc R U . . .
C22 C 0.6245(7) 0.4766(4) 0.7077(3) 0.0173(12) Uani 1 1 d . . . . .
H22 H 0.672837 0.412414 0.691401 0.021 Uiso 1 1 calc R U . . .
C4 C 0.6766(7) 0.6142(4) 0.4250(3) 0.0163(12) Uani 1 1 d . . . . .
C16 C 0.3192(7) 0.9368(4) 0.8002(3) 0.0173(12) Uani 1 1 d . . . . .
C17 C 0.3781(7) 0.8300(4) 0.8201(4) 0.0171(12) Uani 1 1 d . . . . .
H17 H 0.388549 0.795477 0.877527 0.021 Uiso 1 1 calc R U . . .
C2 C 0.5829(6) 0.6501(4) 0.4933(4) 0.0154(11) Uani 1 1 d . . . . .
C1 C 0.3166(6) 0.9237(4) 0.4993(4) 0.0149(10) Uani 1 1 d . . . . .
C11 C 0.1180(7) 1.1967(4) 0.4272(3) 0.0200(12) Uani 1 1 d . . . . .
H11A H 0.208853 1.242634 0.412394 0.024 Uiso 1 1 calc R U . . .
H11B H 0.028699 1.226877 0.466329 0.024 Uiso 1 1 calc R U . . .
C29 C 0.6328(8) 0.3797(4) 0.8633(3) 0.0203(12) Uani 1 1 d . . . . .
C25 C 0.2757(7) 1.0061(4) 0.8664(3) 0.0193(12) Uani 1 1 d . . . . .
C5 C 0.2037(7) 1.0107(4) 0.3442(3) 0.0208(13) Uani 1 1 d . . . . .
H5A H 0.103863 0.973187 0.343291 0.025 Uiso 1 1 calc R U . . .
H5B H 0.306864 0.975218 0.315259 0.025 Uiso 1 1 calc R U . . .
C30 C 0.7070(7) 0.2813(4) 0.8277(4) 0.0215(13) Uani 1 1 d . . . . .
H30A H 0.624253 0.270891 0.788812 0.032 Uiso 1 1 calc R U . . .
H30B H 0.723861 0.220282 0.874247 0.032 Uiso 1 1 calc R U . . .
H30C H 0.820144 0.290201 0.797506 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0331(7) 1.1910(4) 0.3490(4) 0.0232(13) Uani 1 1 d . . . . .
H9A H 0.001073 1.262450 0.314983 0.028 Uiso 1 1 calc R U . . .
H9B H -0.076291 1.160701 0.364789 0.028 Uiso 1 1 calc R U . . .
C7 C 0.1568(8) 1.1239(5) 0.2961(4) 0.0237(14) Uani 1 1 d . . . . .
H7A H 0.265957 1.154398 0.280288 0.028 Uiso 1 1 calc R U . . .
H7B H 0.099884 1.124454 0.243432 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4049(9) 1.0844(5) 0.8524(4) 0.0278(14) Uani 1 1 d . . . . .
H26A H 0.525704 1.046400 0.855694 0.042 Uiso 1 1 calc R U . . .
H26B H 0.382057 1.126836 0.895946 0.042 Uiso 1 1 calc R U . . .
H26C H 0.389679 1.130130 0.796551 0.042 Uiso 1 1 calc R U . . .
C27 C 0.0884(8) 1.0658(5) 0.8569(4) 0.0307(15) Uani 1 1 d . . . . .
H27A H 0.078852 1.111479 0.800790 0.046 Uiso 1 1 calc R U . . .
H27B H 0.060308 1.108318 0.900237 0.046 Uiso 1 1 calc R U . . .
H27C H 0.005714 1.016034 0.863436 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2918(8) 0.9420(4) 0.9562(3) 0.0233(13) Uani 1 1 d . . . . .
H28A H 0.212909 0.889758 0.965682 0.035 Uiso 1 1 calc R U . . .
H28B H 0.259326 0.988472 0.996520 0.035 Uiso 1 1 calc R U . . .
H28C H 0.413376 0.906568 0.964184 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8731(7) 0.4455(4) 0.4074(4) 0.0213(13) Uani 1 1 d . U . . .
H12A H 0.832264 0.376872 0.419648 0.026 Uiso 0.661(18) 1 calc R U P A 1
H12B H 0.995331 0.434507 0.425662 0.026 Uiso 0.661(18) 1 calc R U P A 1
H12C H 0.803884 0.399043 0.388591 0.026 Uiso 0.339(18) 1 calc R U P A 2
H12D H 0.968549 0.401957 0.442399 0.026 Uiso 0.339(18) 1 calc R U P A 2
C32 C 0.4627(9) 0.3598(5) 0.9146(4) 0.0353(17) Uani 1 1 d . . . . .
H32A H 0.410910 0.422011 0.936989 0.053 Uiso 1 1 calc R U . . .
H32B H 0.488674 0.299989 0.961560 0.053 Uiso 1 1 calc R U . . .
H32C H 0.379399 0.344590 0.878235 0.053 Uiso 1 1 calc R U . . .
C31 C 0.7685(9) 0.3948(5) 0.9221(4) 0.0359(17) Uani 1 1 d . . . . .
H31A H 0.876456 0.409434 0.889096 0.054 Uiso 1 1 calc R U . . .
H31B H 0.795149 0.330973 0.965369 0.054 Uiso 1 1 calc R U . . .
H31C H 0.720269 0.453615 0.949361 0.054 Uiso 1 1 calc R U . . .
C100 C -0.1392(9) 0.6776(6) 0.9103(5) 0.0481(19) Uani 1 1 d . . . . .
H10E H -0.173096 0.624076 0.958561 0.058 Uiso 1 1 calc R U . . .
H10F H -0.227784 0.689303 0.867031 0.058 Uiso 1 1 calc R U . . .
C8 C 0.8744(14) 0.6072(7) 0.2975(6) 0.022(3) Uani 0.661(18) 1 d . . P A 1
H8A H 0.883560 0.635481 0.236026 0.027 Uiso 0.661(18) 1 calc R U P A 1
H8B H 0.979704 0.618909 0.322865 0.027 Uiso 0.661(18) 1 calc R U P A 1
C10 C 0.8696(13) 0.4901(7) 0.3129(5) 0.019(3) Uani 0.661(18) 1 d . . P A 1
H10A H 0.761352 0.477920 0.290457 0.022 Uiso 0.661(18) 1 calc R U P A 1
H10B H 0.972377 0.454921 0.283533 0.022 Uiso 0.661(18) 1 calc R U P A 1
C10A C 0.950(3) 0.5191(16) 0.3301(12) 0.024(5) Uani 0.339(18) 1 d . U P A 2
H10C H 1.023318 0.562528 0.349920 0.029 Uiso 0.339(18) 1 calc R U P A 2
H10D H 1.024753 0.476664 0.293400 0.029 Uiso 0.339(18) 1 calc R U P A 2
C8A C 0.800(3) 0.5889(15) 0.2807(12) 0.023(5) Uani 0.339(18) 1 d . U P A 2
H8AA H 0.716312 0.546371 0.267939 0.028 Uiso 0.339(18) 1 calc R U P A 2
H8AB H 0.846484 0.627762 0.226739 0.028 Uiso 0.339(18) 1 calc R U P A 2


_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 N10 1.872(4) . ?
Ni1 N11 1.913(5) . ?
Ni1 C2 1.925(5) . ?
Ni1 C1 1.954(5) . ?
Cl11 C100 1.745(7) . ?
Cl10 C100 1.765(8) . ?
N6 N4 1.324(6) . ?
N6 C4 1.353(7) . ?
N6 C12 1.462(7) . ?
N10 C13 1.377(6) . ?
N10 C24 1.366(7) . ?
N2 N4 1.348(6) . ?
N2 C23 1.430(7) . ?
N2 C2 1.376(7) . ?
N5 N3 1.319(6) . ?
N5 C3 1.364(7) . ?
N5 C11 1.474(7) . ?
N1 N3 1.340(6) . ?
N1 C14 1.428(7) . ?
N1 C1 1.367(7) . ?
N12 N11 1.200(7) . ?
N12 N13 1.158(7) . ?
C13 C18 1.411(7) . ?
C13 C14 1.390(7) . ?
C24 C19 1.424(7) . ?
C24 C23 1.398(7) . ?
C19 C18 1.454(7) . ?
C19 C20 1.382(7) . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 C4 1.480(7) . ?
C6 C8 1.538(10) . ?
C6 C8A 1.543(19) . ?
C18 C17 1.388(7) . ?
C21 C20 1.389(7) . ?
C21 C22 1.407(7) . ?
C21 C29 1.532(7) . ?
C3 C1 1.410(8) . ?
C3 C5 1.495(7) . ?
C14 C15 1.366(7) . ?
C23 C22 1.368(7) . ?
C20 H20 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.410(7) . ?
C22 H22 0.9500 . ?
C4 C2 1.398(8) . ?
C16 C17 1.386(7) . ?
C16 C25 1.538(7) . ?
C17 H17 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C9 1.497(8) . ?
C29 C30 1.538(7) . ?
C29 C32 1.530(8) . ?
C29 C31 1.538(8) . ?
C25 C26 1.533(8) . ?
C25 C27 1.527(8) . ?
C25 C28 1.525(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.533(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C7 1.528(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C10 1.521(10) . ?
C12 C10A 1.559(19) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C100 H10E 0.9900 . ?
C100 H10F 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C10 1.525(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C8A 1.51(3) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?

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
N10 Ni1 N11 168.4(2) . . ?
N10 Ni1 C2 90.7(2) . . ?
N10 Ni1 C1 91.9(2) . . ?
N11 Ni1 C2 87.7(2) . . ?
N11 Ni1 C1 91.8(2) . . ?
C2 Ni1 C1 169.2(2) . . ?
N4 N6 C4 113.7(5) . . ?
N4 N6 C12 118.4(5) . . ?
C4 N6 C12 127.9(5) . . ?
C13 N10 Ni1 127.7(4) . . ?
C24 N10 Ni1 126.0(4) . . ?
C24 N10 C13 105.6(4) . . ?
N4 N2 C23 117.9(4) . . ?
N4 N2 C2 115.4(4) . . ?
C2 N2 C23 126.1(5) . . ?
N3 N5 C3 114.6(5) . . ?
N3 N5 C11 117.7(5) . . ?
C3 N5 C11 127.7(5) . . ?
N3 N1 C14 115.7(4) . . ?
N3 N1 C1 116.3(4) . . ?
C1 N1 C14 127.6(5) . . ?
N5 N3 N1 101.5(4) . . ?
N13 N12 N11 175.6(6) . . ?
N6 N4 N2 102.0(5) . . ?
N12 N11 Ni1 117.3(4) . . ?
N10 C13 C18 112.2(4) . . ?
N10 C13 C14 128.7(5) . . ?
C14 C13 C18 119.1(5) . . ?
N10 C24 C19 112.4(4) . . ?
N10 C24 C23 129.5(5) . . ?
C23 C24 C19 118.1(5) . . ?
C24 C19 C18 104.5(4) . . ?
C20 C19 C24 120.3(5) . . ?
C20 C19 C18 135.2(5) . . ?
H6AA C6 H6AB 108.1 . . ?
H6BC C6 H6BD 107.8 . . ?
C4 C6 H6AA 109.6 . . ?
C4 C6 H6AB 109.6 . . ?
C4 C6 H6BC 108.9 . . ?
C4 C6 H6BD 108.9 . . ?
C4 C6 C8 110.4(5) . . ?
C4 C6 C8A 113.2(8) . . ?
C8 C6 H6AA 109.6 . . ?
C8 C6 H6AB 109.6 . . ?
C8A C6 H6BC 108.9 . . ?
C8A C6 H6BD 108.9 . . ?
C13 C18 C19 105.3(5) . . ?
C17 C18 C13 120.3(5) . . ?
C17 C18 C19 134.4(5) . . ?
C20 C21 C22 117.7(5) . . ?
C20 C21 C29 119.7(5) . . ?
C22 C21 C29 122.5(5) . . ?
N5 C3 C1 105.6(5) . . ?
N5 C3 C5 119.5(5) . . ?
C1 C3 C5 134.8(5) . . ?
C13 C14 N1 117.4(5) . . ?
C15 C14 N1 122.6(5) . . ?
C15 C14 C13 119.8(5) . . ?
C24 C23 N2 116.6(5) . . ?
C22 C23 N2 122.9(5) . . ?
C22 C23 C24 120.3(5) . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 121.9(5) . . ?
C16 C15 H15 119.0 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.1(5) . . ?
C23 C22 H22 119.0 . . ?
N6 C4 C6 120.0(5) . . ?
N6 C4 C2 107.3(5) . . ?
C2 C4 C6 132.5(5) . . ?
C15 C16 C25 118.2(5) . . ?
C17 C16 C15 118.1(5) . . ?
C17 C16 C25 123.6(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
N2 C2 Ni1 126.7(4) . . ?
N2 C2 C4 101.6(4) . . ?
C4 C2 Ni1 131.8(4) . . ?
N1 C1 Ni1 125.4(4) . . ?
N1 C1 C3 101.9(4) . . ?
C3 C1 Ni1 132.3(4) . . ?
N5 C11 H11A 109.7 . . ?
N5 C11 H11B 109.7 . . ?
N5 C11 C9 109.7(4) . . ?
H11A C11 H11B 108.2 . . ?
C9 C11 H11A 109.7 . . ?
C9 C11 H11B 109.7 . . ?
C21 C29 C30 112.8(4) . . ?
C21 C29 C31 109.5(5) . . ?
C30 C29 C31 107.8(5) . . ?
C32 C29 C21 109.6(5) . . ?
C32 C29 C30 107.7(5) . . ?
C32 C29 C31 109.4(5) . . ?
C26 C25 C16 108.7(4) . . ?
C27 C25 C16 109.9(5) . . ?
C27 C25 C26 109.2(5) . . ?
C28 C25 C16 111.9(4) . . ?
C28 C25 C26 108.4(5) . . ?
C28 C25 C27 108.7(5) . . ?
C3 C5 H5A 109.1 . . ?
C3 C5 H5B 109.1 . . ?
C3 C5 C7 112.3(5) . . ?
H5A C5 H5B 107.9 . . ?
C7 C5 H5A 109.1 . . ?
C7 C5 H5B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C9 H9A 109.4 . . ?
C11 C9 H9B 109.4 . . ?
C11 C9 C7 111.0(5) . . ?
H9A C9 H9B 108.0 . . ?
C7 C9 H9A 109.4 . . ?
C7 C9 H9B 109.4 . . ?
C5 C7 H7A 109.3 . . ?
C5 C7 H7B 109.3 . . ?
C9 C7 C5 111.7(5) . . ?
C9 C7 H7A 109.3 . . ?
C9 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C12 H12A 109.4 . . ?
N6 C12 H12B 109.4 . . ?
N6 C12 H12C 110.8 . . ?
N6 C12 H12D 110.8 . . ?
N6 C12 C10 111.0(5) . . ?
N6 C12 C10A 104.8(8) . . ?
H12A C12 H12B 108.0 . . ?
H12C C12 H12D 108.9 . . ?
C10 C12 H12A 109.4 . . ?
C10 C12 H12B 109.4 . . ?
C10A C12 H12C 110.8 . . ?
C10A C12 H12D 110.8 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl11 C100 Cl10 112.9(4) . . ?
Cl11 C100 H10E 109.0 . . ?
Cl11 C100 H10F 109.0 . . ?
Cl10 C100 H10E 109.0 . . ?
Cl10 C100 H10F 109.0 . . ?
H10E C100 H10F 107.8 . . ?
C6 C8 H8A 109.4 . . ?
C6 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C8 C6 111.2(8) . . ?
C10 C8 H8A 109.4 . . ?
C10 C8 H8B 109.4 . . ?
C12 C10 C8 109.0(8) . . ?
C12 C10 H10A 109.9 . . ?
C12 C10 H10B 109.9 . . ?
C8 C10 H10A 109.9 . . ?
C8 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C12 C10A H10C 109.8 . . ?
C12 C10A H10D 109.8 . . ?
H10C C10A H10D 108.2 . . ?
C8A C10A C12 109.5(17) . . ?
C8A C10A H10C 109.8 . . ?
C8A C10A H10D 109.8 . . ?
C6 C8A H8AA 110.3 . . ?
C6 C8A H8AB 110.3 . . ?
C10A C8A C6 107.1(17) . . ?
C10A C8A H8AA 110.3 . . ?
C10A C8A H8AB 110.3 . . ?
H8AA C8A H8AB 108.6 . . ?

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 N10 C13 C18 169.2(3) . . . . ?
Ni1 N10 C13 C14 -7.5(7) . . . . ?
Ni1 N10 C24 C19 -168.4(3) . . . . ?
Ni1 N10 C24 C23 13.4(8) . . . . ?
N6 C4 C2 Ni1 -179.3(4) . . . . ?
N6 C4 C2 N2 0.6(5) . . . . ?
N6 C12 C10 C8 41.1(9) . . . . ?
N6 C12 C10A C8A -57.3(19) . . . . ?
N10 C13 C18 C19 -0.1(6) . . . . ?
N10 C13 C18 C17 178.9(4) . . . . ?
N10 C13 C14 N1 5.1(8) . . . . ?
N10 C13 C14 C15 -178.8(5) . . . . ?
N10 C24 C19 C18 -2.5(6) . . . . ?
N10 C24 C19 C20 178.6(4) . . . . ?
N10 C24 C23 N2 4.7(8) . . . . ?
N10 C24 C23 C22 -178.4(5) . . . . ?
N2 C23 C22 C21 175.6(5) . . . . ?
N5 C3 C1 Ni1 -173.6(4) . . . . ?
N5 C3 C1 N1 -0.5(5) . . . . ?
N5 C3 C5 C7 14.7(7) . . . . ?
N5 C11 C9 C7 -47.1(6) . . . . ?
N1 C14 C15 C16 174.0(5) . . . . ?
N3 N5 C3 C1 0.8(6) . . . . ?
N3 N5 C3 C5 177.8(5) . . . . ?
N3 N5 C11 C9 -161.2(5) . . . . ?
N3 N1 C14 C13 178.4(4) . . . . ?
N3 N1 C14 C15 2.4(7) . . . . ?
N3 N1 C1 Ni1 173.8(3) . . . . ?
N3 N1 C1 C3 0.1(6) . . . . ?
N4 N6 C4 C6 174.0(5) . . . . ?
N4 N6 C4 C2 -0.6(6) . . . . ?
N4 N6 C12 C10 172.3(6) . . . . ?
N4 N6 C12 C10A -153.7(10) . . . . ?
N4 N2 C23 C24 164.5(4) . . . . ?
N4 N2 C23 C22 -12.3(7) . . . . ?
N4 N2 C2 Ni1 179.4(4) . . . . ?
N4 N2 C2 C4 -0.5(5) . . . . ?
N11 Ni1 N10 C13 -107.8(10) . . . . ?
N11 Ni1 N10 C24 60.9(12) . . . . ?
C13 N10 C24 C19 2.4(5) . . . . ?
C13 N10 C24 C23 -175.9(5) . . . . ?
C13 C18 C17 C16 0.6(8) . . . . ?
C13 C14 C15 C16 -1.9(8) . . . . ?
C24 N10 C13 C18 -1.4(5) . . . . ?
C24 N10 C13 C14 -178.1(5) . . . . ?
C24 C19 C18 C13 1.5(5) . . . . ?
C24 C19 C18 C17 -177.3(6) . . . . ?
C24 C19 C20 C21 0.0(8) . . . . ?
C24 C23 C22 C21 -1.0(8) . . . . ?
C19 C24 C23 N2 -173.5(4) . . . . ?
C19 C24 C23 C22 3.4(8) . . . . ?
C19 C18 C17 C16 179.2(5) . . . . ?
C6 C4 C2 Ni1 7.1(9) . . . . ?
C6 C4 C2 N2 -173.1(6) . . . . ?
C6 C8 C10 C12 -64.4(11) . . . . ?
C18 C13 C14 N1 -171.5(4) . . . . ?
C18 C13 C14 C15 4.7(7) . . . . ?
C18 C19 C20 C21 -178.5(5) . . . . ?
C3 N5 N3 N1 -0.7(5) . . . . ?
C3 N5 C11 C9 19.4(7) . . . . ?
C3 C5 C7 C9 -43.5(6) . . . . ?
C14 N1 N3 N5 -172.5(4) . . . . ?
C14 N1 C1 Ni1 -14.3(7) . . . . ?
C14 N1 C1 C3 172.0(5) . . . . ?
C14 C13 C18 C19 177.0(4) . . . . ?
C14 C13 C18 C17 -4.0(7) . . . . ?
C14 C15 C16 C17 -1.6(8) . . . . ?
C14 C15 C16 C25 178.0(5) . . . . ?
C23 N2 N4 N6 -171.7(4) . . . . ?
C23 N2 C2 Ni1 -9.5(7) . . . . ?
C23 N2 C2 C4 170.6(5) . . . . ?
C23 C24 C19 C18 176.0(4) . . . . ?
C23 C24 C19 C20 -2.9(7) . . . . ?
C20 C19 C18 C13 -179.9(6) . . . . ?
C20 C19 C18 C17 1.4(10) . . . . ?
C20 C21 C22 C23 -1.9(8) . . . . ?
C20 C21 C29 C30 -179.3(5) . . . . ?
C20 C21 C29 C32 60.6(6) . . . . ?
C20 C21 C29 C31 -59.3(7) . . . . ?
C15 C16 C17 C18 2.2(8) . . . . ?
C15 C16 C25 C26 -64.2(6) . . . . ?
C15 C16 C25 C27 55.3(6) . . . . ?
C15 C16 C25 C28 176.1(5) . . . . ?
C22 C21 C20 C19 2.4(8) . . . . ?
C22 C21 C29 C30 0.7(7) . . . . ?
C22 C21 C29 C32 -119.3(6) . . . . ?
C22 C21 C29 C31 120.7(6) . . . . ?
C4 N6 N4 N2 0.2(6) . . . . ?
C4 N6 C12 C10 -7.4(9) . . . . ?
C4 N6 C12 C10A 26.7(12) . . . . ?
C4 C6 C8 C10 50.2(10) . . . . ?
C4 C6 C8A C10A -45(2) . . . . ?
C17 C16 C25 C26 115.4(6) . . . . ?
C17 C16 C25 C27 -125.2(6) . . . . ?
C17 C16 C25 C28 -4.3(7) . . . . ?
C2 Ni1 N10 C13 170.0(4) . . . . ?
C2 Ni1 N10 C24 -21.3(4) . . . . ?
C2 N2 N4 N6 0.2(6) . . . . ?
C2 N2 C23 C24 -6.4(7) . . . . ?
C2 N2 C23 C22 176.8(5) . . . . ?
C1 Ni1 N10 C13 0.4(4) . . . . ?
C1 Ni1 N10 C24 169.2(4) . . . . ?
C1 N1 N3 N5 0.4(5) . . . . ?
C1 N1 C14 C13 6.4(7) . . . . ?
C1 N1 C14 C15 -169.6(5) . . . . ?
C1 C3 C5 C7 -169.3(5) . . . . ?
C11 N5 N3 N1 179.8(4) . . . . ?
C11 N5 C3 C1 -179.8(5) . . . . ?
C11 N5 C3 C5 -2.8(8) . . . . ?
C11 C9 C7 C5 61.9(6) . . . . ?
C29 C21 C20 C19 -177.6(5) . . . . ?
C29 C21 C22 C23 178.1(5) . . . . ?
C25 C16 C17 C18 -177.3(5) . . . . ?
C5 C3 C1 Ni1 10.1(9) . . . . ?
C5 C3 C1 N1 -176.8(5) . . . . ?
C12 N6 N4 N2 -179.4(4) . . . . ?
C12 N6 C4 C6 -6.3(8) . . . . ?
C12 N6 C4 C2 179.1(5) . . . . ?
C12 C10A C8A C6 69(2) . . . . ?
C8 C6 C4 N6 -15.4(8) . . . . ?
C8 C6 C4 C2 157.6(7) . . . . ?
C8A C6 C4 N6 14.9(13) . . . . ?
C8A C6 C4 C2 -172.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6966(12)
2 0.3034(12)

####################################################################### 
# 
# 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_sh_089n_0m
_database_code_depnum_ccdc_archive 'CCDC 2294436'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_audit_creation_date             2022-08-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 Cl N7 Ni, C H2 Cl2'
_chemical_formula_sum            'C33 H40 Cl3 N7 Ni'
_chemical_formula_weight         699.78
_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'
Cl Cl 0.1484 0.1585 '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'

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

_cell_length_a                   7.6503(5)
_cell_length_b                   13.2697(8)
_cell_length_c                   16.4268(11)
_cell_angle_alpha                77.840(3)
_cell_angle_beta                 86.166(3)
_cell_angle_gamma                79.990(3)
_cell_volume                     1604.58(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3826
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1271 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.9163.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41628
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_min         2.538
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5130
_reflns_number_total             6590
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.036
_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)+(0.0368P)²+1.6784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C5(H5A,H5B), C12(H12A,H12B), C6(H6A,H6B), C10(H10A,H10B),
 C8(H8A,H8B), C9(H9A,H9B), C7(H7A,H7B), C100(H10C,H10D)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C22(H22), C17(H17), C20(H20)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C31(H31A,H31B,
 H31C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.59560(5) 0.21329(3) 0.49340(2) 0.02067(10) Uani 1 1 d . . . . .
Cl1 Cl 0.72422(11) 0.21924(6) 0.60780(5) 0.03442(19) Uani 1 1 d . . . . .
Cl2 Cl 0.93943(14) 0.37217(9) 0.13316(6) 0.0577(3) Uani 1 1 d . . . . .
Cl3 Cl 1.14284(16) 0.20582(9) 0.05939(7) 0.0633(3) Uani 1 1 d . . . . .
N1 N 0.3873(3) 0.42520(16) 0.43985(14) 0.0190(5) Uani 1 1 d . . . . .
N2 N 0.7108(3) 0.01898(16) 0.42808(14) 0.0202(5) Uani 1 1 d . . . . .
N5 N 0.2538(3) 0.46845(18) 0.54397(14) 0.0229(5) Uani 1 1 d . . . . .
N6 N 0.8107(3) -0.10167(17) 0.52345(14) 0.0209(5) Uani 1 1 d . . . . .
N10 N 0.5501(3) 0.23871(16) 0.38035(14) 0.0194(5) Uani 1 1 d . . . . .
N3 N 0.2758(3) 0.50428(17) 0.46329(14) 0.0241(5) Uani 1 1 d . . . . .
N4 N 0.7757(3) -0.08306(17) 0.44370(14) 0.0226(5) Uani 1 1 d . . . . .
C13 C 0.4970(3) 0.3357(2) 0.33018(16) 0.0192(5) Uani 1 1 d . . . . .
C18 C 0.5190(3) 0.3326(2) 0.24410(16) 0.0196(5) Uani 1 1 d . . . . .
C3 C 0.3448(4) 0.3713(2) 0.57135(17) 0.0206(6) Uani 1 1 d . . . . .
C2 C 0.7013(3) 0.0685(2) 0.49524(16) 0.0206(6) Uani 1 1 d . . . . .
C1 C 0.4405(4) 0.3405(2) 0.50290(17) 0.0214(6) Uani 1 1 d . . . . .
C15 C 0.3802(4) 0.5196(2) 0.29343(17) 0.0219(6) Uani 1 1 d . . . . .
H15 H 0.3310 0.5831 0.3103 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5862(3) 0.2248(2) 0.24116(16) 0.0192(5) Uani 1 1 d . . . . .
C14 C 0.4234(3) 0.4291(2) 0.35340(16) 0.0193(5) Uani 1 1 d . . . . .
C22 C 0.7131(4) 0.0132(2) 0.28021(17) 0.0232(6) Uani 1 1 d . . . . .
H22 H 0.7583 -0.0595 0.2935 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4763(4) 0.4240(2) 0.18461(17) 0.0230(6) Uani 1 1 d . . . . .
H17 H 0.4939 0.4220 0.1271 0.028 Uiso 1 1 calc R U . . .
C24 C 0.6034(3) 0.1730(2) 0.32539(16) 0.0194(5) Uani 1 1 d . . . . .
C16 C 0.4081(4) 0.5186(2) 0.20830(17) 0.0220(6) Uani 1 1 d . . . . .
C23 C 0.6726(4) 0.0675(2) 0.34380(16) 0.0197(5) Uani 1 1 d . . . . .
C4 C 0.7693(3) -0.0158(2) 0.55845(17) 0.0207(6) Uani 1 1 d . . . . .
C21 C 0.6894(4) 0.0626(2) 0.19597(17) 0.0233(6) Uani 1 1 d . . . . .
C11 C 0.1348(4) 0.5342(2) 0.59279(19) 0.0287(7) Uani 1 1 d . . . . .
H11A H 0.0137 0.5482 0.5709 0.034 Uiso 1 1 calc R U . . .
H11B H 0.1766 0.6020 0.5872 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3146(4) 0.3153(2) 0.65821(18) 0.0295(7) Uani 1 1 d . . . . .
H5A H 0.4136 0.3187 0.6929 0.035 Uiso 1 1 calc R U . . .
H5B H 0.3119 0.2408 0.6587 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8868(4) -0.2084(2) 0.56330(18) 0.0249(6) Uani 1 1 d . . . . .
H12A H 0.9782 -0.2385 0.5256 0.030 Uiso 1 1 calc R U . . .
H12B H 0.7927 -0.2526 0.5746 0.030 Uiso 1 1 calc R U . . .
C20 C 0.6277(4) 0.1696(2) 0.17721(17) 0.0219(6) Uani 1 1 d . . . . .
H20 H 0.6140 0.2050 0.1208 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8055(4) -0.0254(2) 0.64838(17) 0.0262(6) Uani 1 1 d . . . . .
H6A H 0.7007 0.0106 0.6756 0.031 Uiso 1 1 calc R U . . .
H6B H 0.9075 0.0098 0.6526 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9689(4) -0.2070(2) 0.64357(18) 0.0279(6) Uani 1 1 d . . . . .
H10A H 1.0823 -0.1796 0.6311 0.033 Uiso 1 1 calc R U . . .
H10B H 0.9954 -0.2792 0.6764 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7086(5) 0.0613(2) 0.04141(18) 0.0381(8) Uani 1 1 d . . . . .
H30A H 0.5861 0.0981 0.0346 0.057 Uiso 1 1 calc R U . . .
H30B H 0.7366 0.0155 0.0010 0.057 Uiso 1 1 calc R U . . .
H30C H 0.7900 0.1123 0.0319 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7291(4) -0.0044(2) 0.13002(18) 0.0297(7) Uani 1 1 d . . . . .
C8 C 0.8465(4) -0.1396(2) 0.69463(18) 0.0303(7) Uani 1 1 d . . . . .
H8A H 0.9027 -0.1427 0.7478 0.036 Uiso 1 1 calc R U . . .
H8B H 0.7340 -0.1678 0.7079 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1297(5) 0.4810(3) 0.6839(2) 0.0381(8) Uani 1 1 d . . . . .
H9A H 0.2305 0.4955 0.7119 0.046 Uiso 1 1 calc R U . . .
H9B H 0.0183 0.5102 0.7109 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3693(4) 0.6182(2) 0.14003(18) 0.0273(6) Uani 1 1 d . . . . .
C27 C 0.2903(4) 0.7145(2) 0.17558(19) 0.0341(7) Uani 1 1 d . . . . .
H27A H 0.1781 0.7031 0.2056 0.051 Uiso 1 1 calc R U . . .
H27B H 0.2685 0.7756 0.1300 0.051 Uiso 1 1 calc R U . . .
H27C H 0.3737 0.7265 0.2139 0.051 Uiso 1 1 calc R U . . .
C7 C 0.1401(5) 0.3640(3) 0.6945(2) 0.0420(8) Uani 1 1 d . . . . .
H7A H 0.0399 0.3492 0.6663 0.050 Uiso 1 1 calc R U . . .
H7B H 0.1297 0.3324 0.7545 0.050 Uiso 1 1 calc R U . . .
C32 C 0.5995(6) -0.0827(3) 0.1431(2) 0.0471(10) Uani 1 1 d . . . . .
H32A H 0.6146 -0.1278 0.1985 0.071 Uiso 1 1 calc R U . . .
H32B H 0.6236 -0.1256 0.1005 0.071 Uiso 1 1 calc R U . . .
H32C H 0.4775 -0.0449 0.1386 0.071 Uiso 1 1 calc R U . . .
C31 C 0.9189(5) -0.0635(3) 0.1372(2) 0.0493(10) Uani 1 1 d . . . . .
H31A H 1.0020 -0.0135 0.1285 0.074 Uiso 1 1 calc R U . . .
H31B H 0.9427 -0.1068 0.0949 0.074 Uiso 1 1 calc R U . . .
H31C H 0.9339 -0.1082 0.1927 0.074 Uiso 1 1 calc R U . . .
C28 C 0.5433(5) 0.6398(3) 0.0938(2) 0.0558(12) Uani 1 1 d . . . . .
H28A H 0.6258 0.6509 0.1329 0.084 Uiso 1 1 calc R U . . .
H28B H 0.5196 0.7024 0.0496 0.084 Uiso 1 1 calc R U . . .
H28C H 0.5959 0.5799 0.0691 0.084 Uiso 1 1 calc R U . . .
C26 C 0.2382(7) 0.6035(3) 0.0799(3) 0.0667(14) Uani 1 1 d . . . . .
H26A H 0.2887 0.5445 0.0538 0.100 Uiso 1 1 calc R U . . .
H26B H 0.2137 0.6671 0.0367 0.100 Uiso 1 1 calc R U . . .
H26C H 0.1274 0.5895 0.1102 0.100 Uiso 1 1 calc R U . . .
C100 C 1.1444(6) 0.3217(3) 0.0924(3) 0.0615(12) Uani 1 1 d . . . . .
H10C H 1.1798 0.3742 0.0447 0.074 Uiso 1 1 calc R U . . .
H10D H 1.2346 0.3093 0.1354 0.074 Uiso 1 1 calc R U . . .


_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 Cl1 2.2007(8) . ?
Ni1 N10 1.862(2) . ?
Ni1 C2 1.946(3) . ?
Ni1 C1 1.916(3) . ?
Cl2 C100 1.743(4) . ?
Cl3 C100 1.737(4) . ?
N1 N3 1.339(3) . ?
N1 C1 1.381(3) . ?
N1 C14 1.420(3) . ?
N2 N4 1.335(3) . ?
N2 C2 1.390(3) . ?
N2 C23 1.424(3) . ?
N5 N3 1.320(3) . ?
N5 C3 1.355(3) . ?
N5 C11 1.467(3) . ?
N6 N4 1.318(3) . ?
N6 C4 1.362(3) . ?
N6 C12 1.466(3) . ?
N10 C13 1.384(3) . ?
N10 C24 1.378(3) . ?
C13 C18 1.421(4) . ?
C13 C14 1.388(4) . ?
C18 C19 1.444(4) . ?
C18 C17 1.392(4) . ?
C3 C1 1.395(4) . ?
C3 C5 1.487(4) . ?
C2 C4 1.407(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(4) . ?
C15 C16 1.403(4) . ?
C19 C24 1.413(4) . ?
C19 C20 1.393(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(4) . ?
C22 C21 1.410(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.397(4) . ?
C24 C23 1.385(4) . ?
C16 C25 1.542(4) . ?
C4 C6 1.496(4) . ?
C21 C20 1.392(4) . ?
C21 C29 1.525(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C9 1.515(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.521(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C10 1.503(4) . ?
C20 H20 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.534(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C8 1.516(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.534(4) . ?
C29 C32 1.531(5) . ?
C29 C31 1.525(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C7 1.514(5) . ?
C25 C27 1.528(4) . ?
C25 C28 1.528(5) . ?
C25 C26 1.517(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?

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
N10 Ni1 Cl1 158.69(7) . . ?
N10 Ni1 C2 92.68(10) . . ?
N10 Ni1 C1 89.75(10) . . ?
C2 Ni1 Cl1 93.66(8) . . ?
C1 Ni1 Cl1 89.14(8) . . ?
C1 Ni1 C2 165.61(11) . . ?
N3 N1 C1 115.5(2) . . ?
N3 N1 C14 118.5(2) . . ?
C1 N1 C14 125.5(2) . . ?
N4 N2 C2 116.0(2) . . ?
N4 N2 C23 117.2(2) . . ?
C2 N2 C23 126.7(2) . . ?
N3 N5 C3 113.9(2) . . ?
N3 N5 C11 118.5(2) . . ?
C3 N5 C11 127.6(2) . . ?
N4 N6 C4 113.7(2) . . ?
N4 N6 C12 118.1(2) . . ?
C4 N6 C12 128.2(2) . . ?
C13 N10 Ni1 125.93(18) . . ?
C24 N10 Ni1 127.57(18) . . ?
C24 N10 C13 104.6(2) . . ?
N5 N3 N1 102.1(2) . . ?
N6 N4 N2 102.5(2) . . ?
N10 C13 C18 112.1(2) . . ?
N10 C13 C14 128.8(2) . . ?
C14 C13 C18 119.1(2) . . ?
C13 C18 C19 105.4(2) . . ?
C17 C18 C13 119.8(2) . . ?
C17 C18 C19 134.8(3) . . ?
N5 C3 C1 107.0(2) . . ?
N5 C3 C5 119.8(2) . . ?
C1 C3 C5 132.7(2) . . ?
N2 C2 Ni1 125.05(19) . . ?
N2 C2 C4 100.7(2) . . ?
C4 C2 Ni1 133.9(2) . . ?
N1 C1 Ni1 127.5(2) . . ?
N1 C1 C3 101.5(2) . . ?
C3 C1 Ni1 130.9(2) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(2) . . ?
C16 C15 H15 119.5 . . ?
C24 C19 C18 105.0(2) . . ?
C20 C19 C18 134.3(2) . . ?
C20 C19 C24 120.7(2) . . ?
C13 C14 N1 116.7(2) . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 N1 122.7(2) . . ?
C23 C22 H22 119.1 . . ?
C23 C22 C21 121.8(2) . . ?
C21 C22 H22 119.1 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.9(2) . . ?
C16 C17 H17 119.6 . . ?
N10 C24 C19 112.9(2) . . ?
N10 C24 C23 127.8(2) . . ?
C23 C24 C19 119.2(2) . . ?
C15 C16 C25 122.5(2) . . ?
C17 C16 C15 118.7(2) . . ?
C17 C16 C25 118.8(2) . . ?
C22 C23 N2 121.4(2) . . ?
C22 C23 C24 119.7(2) . . ?
C24 C23 N2 118.8(2) . . ?
N6 C4 C2 107.2(2) . . ?
N6 C4 C6 119.3(2) . . ?
C2 C4 C6 133.5(2) . . ?
C22 C21 C29 118.3(2) . . ?
C20 C21 C22 118.5(2) . . ?
C20 C21 C29 123.2(2) . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
N5 C11 C9 110.8(2) . . ?
H11A C11 H11B 108.1 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C3 C5 H5A 109.6 . . ?
C3 C5 H5B 109.6 . . ?
C3 C5 C7 110.4(3) . . ?
H5A C5 H5B 108.1 . . ?
C7 C5 H5A 109.6 . . ?
C7 C5 H5B 109.6 . . ?
N6 C12 H12A 109.8 . . ?
N6 C12 H12B 109.8 . . ?
N6 C12 C10 109.5(2) . . ?
H12A C12 H12B 108.2 . . ?
C10 C12 H12A 109.8 . . ?
C10 C12 H12B 109.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C4 C6 H6A 109.1 . . ?
C4 C6 H6B 109.1 . . ?
C4 C6 C8 112.4(2) . . ?
H6A C6 H6B 107.9 . . ?
C8 C6 H6A 109.1 . . ?
C8 C6 H6B 109.1 . . ?
C12 C10 H10A 109.3 . . ?
C12 C10 H10B 109.3 . . ?
C12 C10 C8 111.5(2) . . ?
H10A C10 H10B 108.0 . . ?
C8 C10 H10A 109.3 . . ?
C8 C10 H10B 109.3 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C21 C29 C30 112.1(2) . . ?
C21 C29 C32 109.1(3) . . ?
C21 C29 C31 110.1(3) . . ?
C32 C29 C30 108.2(3) . . ?
C31 C29 C30 108.0(3) . . ?
C31 C29 C32 109.4(3) . . ?
C6 C8 H8A 109.2 . . ?
C6 C8 H8B 109.2 . . ?
C10 C8 C6 112.0(2) . . ?
C10 C8 H8A 109.2 . . ?
C10 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C11 C9 H9A 109.3 . . ?
C11 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C7 C9 C11 111.7(3) . . ?
C7 C9 H9A 109.3 . . ?
C7 C9 H9B 109.3 . . ?
C27 C25 C16 112.5(2) . . ?
C27 C25 C28 107.5(3) . . ?
C28 C25 C16 108.9(2) . . ?
C26 C25 C16 109.8(3) . . ?
C26 C25 C27 107.9(3) . . ?
C26 C25 C28 110.2(3) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C9 C7 C5 110.9(3) . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl2 C100 H10C 108.9 . . ?
Cl2 C100 H10D 108.9 . . ?
Cl3 C100 Cl2 113.2(2) . . ?
Cl3 C100 H10C 108.9 . . ?
Cl3 C100 H10D 108.9 . . ?
H10C C100 H10D 107.7 . . ?

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 N10 C13 C18 164.23(18) . . . . ?
Ni1 N10 C13 C14 -18.1(4) . . . . ?
Ni1 N10 C24 C19 -164.97(19) . . . . ?
Ni1 N10 C24 C23 13.3(4) . . . . ?
Ni1 C2 C4 N6 174.3(2) . . . . ?
Ni1 C2 C4 C6 -7.7(5) . . . . ?
Cl1 Ni1 N10 C13 -61.8(3) . . . . ?
Cl1 Ni1 N10 C24 100.1(3) . . . . ?
N2 C2 C4 N6 0.4(3) . . . . ?
N2 C2 C4 C6 178.4(3) . . . . ?
N5 C3 C1 Ni1 -179.1(2) . . . . ?
N5 C3 C1 N1 -2.2(3) . . . . ?
N5 C3 C5 C7 18.3(4) . . . . ?
N5 C11 C9 C7 -36.3(4) . . . . ?
N6 C4 C6 C8 -13.4(4) . . . . ?
N6 C12 C10 C8 46.2(3) . . . . ?
N10 C13 C18 C19 1.7(3) . . . . ?
N10 C13 C18 C17 -178.4(2) . . . . ?
N10 C13 C14 N1 -3.9(4) . . . . ?
N10 C13 C14 C15 179.2(3) . . . . ?
N10 C24 C23 N2 -6.2(4) . . . . ?
N10 C24 C23 C22 177.7(3) . . . . ?
N3 N1 C1 Ni1 179.22(19) . . . . ?
N3 N1 C1 C3 2.2(3) . . . . ?
N3 N1 C14 C13 -162.5(2) . . . . ?
N3 N1 C14 C15 14.3(4) . . . . ?
N3 N5 C3 C1 1.8(3) . . . . ?
N3 N5 C3 C5 -172.0(3) . . . . ?
N3 N5 C11 C9 -178.8(3) . . . . ?
N4 N2 C2 Ni1 -174.80(18) . . . . ?
N4 N2 C2 C4 -0.1(3) . . . . ?
N4 N2 C23 C22 -4.7(4) . . . . ?
N4 N2 C23 C24 179.3(2) . . . . ?
N4 N6 C4 C2 -0.5(3) . . . . ?
N4 N6 C4 C6 -178.9(2) . . . . ?
N4 N6 C12 C10 162.3(2) . . . . ?
C13 N10 C24 C19 0.0(3) . . . . ?
C13 N10 C24 C23 178.3(3) . . . . ?
C13 C18 C19 C24 -1.6(3) . . . . ?
C13 C18 C19 C20 176.8(3) . . . . ?
C13 C18 C17 C16 -1.5(4) . . . . ?
C18 C13 C14 N1 173.6(2) . . . . ?
C18 C13 C14 C15 -3.3(4) . . . . ?
C18 C19 C24 N10 1.0(3) . . . . ?
C18 C19 C24 C23 -177.4(2) . . . . ?
C18 C19 C20 C21 -179.1(3) . . . . ?
C18 C17 C16 C15 -1.1(4) . . . . ?
C18 C17 C16 C25 177.9(3) . . . . ?
C3 N5 N3 N1 -0.4(3) . . . . ?
C3 N5 C11 C9 2.6(4) . . . . ?
C3 C5 C7 C9 -51.4(4) . . . . ?
C2 Ni1 N10 C13 -169.0(2) . . . . ?
C2 Ni1 N10 C24 -7.1(2) . . . . ?
C2 N2 N4 N6 -0.2(3) . . . . ?
C2 N2 C23 C22 169.7(3) . . . . ?
C2 N2 C23 C24 -6.3(4) . . . . ?
C2 C4 C6 C8 168.8(3) . . . . ?
C1 Ni1 N10 C13 25.2(2) . . . . ?
C1 Ni1 N10 C24 -172.9(2) . . . . ?
C1 N1 N3 N5 -1.2(3) . . . . ?
C1 N1 C14 C13 9.1(4) . . . . ?
C1 N1 C14 C15 -174.0(3) . . . . ?
C1 C3 C5 C7 -153.5(3) . . . . ?
C15 C16 C25 C27 -2.7(4) . . . . ?
C15 C16 C25 C28 116.4(3) . . . . ?
C15 C16 C25 C26 -122.9(3) . . . . ?
C19 C18 C17 C16 178.4(3) . . . . ?
C19 C24 C23 N2 172.0(2) . . . . ?
C19 C24 C23 C22 -4.1(4) . . . . ?
C14 N1 N3 N5 171.3(2) . . . . ?
C14 N1 C1 Ni1 7.3(4) . . . . ?
C14 N1 C1 C3 -169.7(2) . . . . ?
C14 C13 C18 C19 -176.2(2) . . . . ?
C14 C13 C18 C17 3.7(4) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
C14 C15 C16 C25 -177.4(3) . . . . ?
C22 C21 C20 C19 -1.9(4) . . . . ?
C22 C21 C29 C30 -176.3(3) . . . . ?
C22 C21 C29 C32 63.9(4) . . . . ?
C22 C21 C29 C31 -56.1(4) . . . . ?
C17 C18 C19 C24 178.5(3) . . . . ?
C17 C18 C19 C20 -3.1(6) . . . . ?
C17 C16 C25 C27 178.3(3) . . . . ?
C17 C16 C25 C28 -62.6(4) . . . . ?
C17 C16 C25 C26 58.1(4) . . . . ?
C24 N10 C13 C18 -1.0(3) . . . . ?
C24 N10 C13 C14 176.6(3) . . . . ?
C24 C19 C20 C21 -0.9(4) . . . . ?
C16 C15 C14 N1 -176.0(3) . . . . ?
C16 C15 C14 C13 0.7(4) . . . . ?
C23 N2 N4 N6 174.8(2) . . . . ?
C23 N2 C2 Ni1 10.8(4) . . . . ?
C23 N2 C2 C4 -174.5(2) . . . . ?
C23 C22 C21 C20 1.8(4) . . . . ?
C23 C22 C21 C29 -177.1(3) . . . . ?
C4 N6 N4 N2 0.4(3) . . . . ?
C4 N6 C12 C10 -17.8(4) . . . . ?
C4 C6 C8 C10 42.5(3) . . . . ?
C21 C22 C23 N2 -174.7(3) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C11 N5 N3 N1 -179.1(2) . . . . ?
C11 N5 C3 C1 -179.7(3) . . . . ?
C11 N5 C3 C5 6.6(4) . . . . ?
C11 C9 C7 C5 62.2(4) . . . . ?
C5 C3 C1 Ni1 -6.5(5) . . . . ?
C5 C3 C1 N1 170.4(3) . . . . ?
C12 N6 N4 N2 -179.6(2) . . . . ?
C12 N6 C4 C2 179.5(2) . . . . ?
C12 N6 C4 C6 1.2(4) . . . . ?
C12 C10 C8 C6 -61.1(3) . . . . ?
C20 C19 C24 N10 -177.6(2) . . . . ?
C20 C19 C24 C23 3.9(4) . . . . ?
C20 C21 C29 C30 4.9(4) . . . . ?
C20 C21 C29 C32 -114.8(3) . . . . ?
C20 C21 C29 C31 125.1(3) . . . . ?
C29 C21 C20 C19 176.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_158n_0m
_database_code_depnum_ccdc_archive 'CCDC 2294437'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_audit_creation_date             2023-01-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H39 N7 Ni O, H2 O, C4 H8 O'
_chemical_formula_sum            'C36 H49 N7 Ni O3'
_chemical_formula_weight         686.53
_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'
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'

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

_cell_length_a                   7.7434(4)
_cell_length_b                   13.6237(7)
_cell_length_c                   16.4176(9)
_cell_angle_alpha                83.877(2)
_cell_angle_beta                 85.612(2)
_cell_angle_gamma                77.880(2)
_cell_volume                     1681.08(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4075
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      23.497
_cell_measurement_theta_min      2.499
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1072 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.9548.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57462
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.755
_diffrn_reflns_theta_min         2.068
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest, PhotonIII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4964
_reflns_number_total             6442
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.032
_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)+(0.0521P)²+1.6016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O100(H10C,H10D)
2.b Rotating group:
 O1(H1)
2.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C11(H11A,H11B), C7(H7A,H7B), C12(H12A,H12B), C5(H5A,
 H5B), C10(H10A,H10B), C8(H8A,H8B), C200(H20A,H20B), C203(H20C,H20D), C201(H20E,
 H20F), C202(H20G,H20H)
2.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C15(H15), C17(H17), C20(H20)
2.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.57268(5) 0.73954(3) 0.50979(2) 0.02470(12) Uani 1 1 d . . . . .
O1 O 0.6769(3) 0.77468(15) 0.40885(13) 0.0339(5) Uani 1 1 d . . . . .
H1 H 0.651836 0.839941 0.398418 0.051 Uiso 1 1 d R U . . .
N10 N 0.5170(3) 0.71199(16) 0.62079(14) 0.0221(5) Uani 1 1 d . . . . .
N1 N 0.7008(3) 0.52177(17) 0.55996(15) 0.0249(5) Uani 1 1 d . . . . .
N2 N 0.3470(3) 0.92030(16) 0.57586(14) 0.0221(5) Uani 1 1 d . . . . .
O100 O 1.0328(3) 0.77273(19) 0.38239(19) 0.0525(7) Uani 1 1 d G . . . .
H10C H 0.921681 0.769359 0.389623 0.079 Uiso 1 1 d G U . . .
H10D H 1.089052 0.714919 0.404093 0.079 Uiso 1 1 d G U . . .
N4 N 0.2389(3) 1.00974(17) 0.55942(14) 0.0246(5) Uani 1 1 d . . . . .
N5 N 0.8039(3) 0.45157(18) 0.45598(15) 0.0271(5) Uani 1 1 d . . . . .
N6 N 0.2365(3) 1.01612(17) 0.47865(15) 0.0245(5) Uani 1 1 d . . . . .
N3 N 0.7720(3) 0.43052(18) 0.53552(16) 0.0291(6) Uani 1 1 d . . . . .
C13 C 0.5726(3) 0.6236(2) 0.66945(17) 0.0228(6) Uani 1 1 d . . . . .
C1 C 0.6865(4) 0.6009(2) 0.49930(18) 0.0253(6) Uani 1 1 d . . . . .
C2 C 0.4168(4) 0.8693(2) 0.50899(17) 0.0248(6) Uani 1 1 d . . . . .
C24 C 0.4466(4) 0.7815(2) 0.67600(17) 0.0230(6) Uani 1 1 d . . . . .
C14 C 0.6537(4) 0.5294(2) 0.64479(18) 0.0249(6) Uani 1 1 d . . . . .
C4 C 0.3363(4) 0.9354(2) 0.44473(18) 0.0246(6) Uani 1 1 d . . . . .
C18 C 0.5389(4) 0.6352(2) 0.75429(17) 0.0245(6) Uani 1 1 d . . . . .
C3 C 0.7569(4) 0.5505(2) 0.42991(18) 0.0261(6) Uani 1 1 d . . . . .
C22 C 0.3110(4) 0.9427(2) 0.72323(18) 0.0261(6) Uani 1 1 d . . . . .
H22 H 0.257137 1.011535 0.711173 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3341(4) 0.9274(2) 0.35502(18) 0.0302(7) Uani 1 1 d . . . . .
H6A H 0.334255 0.856895 0.345381 0.036 Uiso 1 1 calc R U . . .
H6B H 0.441810 0.946068 0.326714 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6910(4) 0.4478(2) 0.70298(18) 0.0284(6) Uani 1 1 d . . . . .
H15 H 0.742746 0.383289 0.685523 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6543(4) 0.4576(2) 0.78723(18) 0.0283(6) Uani 1 1 d . . . . .
C17 C 0.5800(4) 0.5527(2) 0.81221(19) 0.0288(6) Uani 1 1 d . . . . .
H17 H 0.557342 0.561202 0.868975 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3685(3) 0.8827(2) 0.65933(17) 0.0224(6) Uani 1 1 d . . . . .
C9 C 0.9349(4) 0.4062(2) 0.3213(2) 0.0371(8) Uani 1 1 d . . . . .
H9A H 0.947413 0.352435 0.283965 0.045 Uiso 1 1 calc R U . . .
H9B H 1.052150 0.423956 0.322999 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4590(4) 0.7402(2) 0.75838(17) 0.0245(6) Uani 1 1 d . . . . .
C29 C 0.2759(4) 0.9758(2) 0.87287(19) 0.0304(7) Uani 1 1 d . . . . .
C21 C 0.3310(4) 0.9034(2) 0.80556(18) 0.0266(6) Uani 1 1 d . . . . .
C20 C 0.4029(4) 0.8014(2) 0.82246(18) 0.0264(6) Uani 1 1 d . . . . .
H20 H 0.413836 0.773134 0.877746 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8774(4) 0.3669(2) 0.4062(2) 0.0340(7) Uani 1 1 d . . . . .
H11A H 0.786673 0.326372 0.402341 0.041 Uiso 1 1 calc R U . . .
H11B H 0.979869 0.322812 0.432861 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8041(4) 0.4984(2) 0.2878(2) 0.0358(7) Uani 1 1 d . . . . .
H7A H 0.687554 0.480367 0.284689 0.043 Uiso 1 1 calc R U . . .
H7B H 0.845353 0.520417 0.231607 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1254(4) 1.1064(2) 0.43682(19) 0.0306(7) Uani 1 1 d . . . . .
H12A H 0.159320 1.167969 0.451813 0.037 Uiso 1 1 calc R U . . .
H12B H -0.000474 1.109247 0.454682 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7842(4) 0.5850(2) 0.34207(19) 0.0343(7) Uani 1 1 d . . . . .
H5A H 0.891702 0.614215 0.334284 0.041 Uiso 1 1 calc R U . . .
H5B H 0.682179 0.638507 0.325224 0.041 Uiso 1 1 calc R U . . .
C30 C 0.3044(5) 0.9221(3) 0.9585(2) 0.0402(8) Uani 1 1 d . . . . .
H30A H 0.233085 0.870047 0.968169 0.060 Uiso 1 1 calc R U . . .
H30B H 0.268547 0.971032 0.999368 0.060 Uiso 1 1 calc R U . . .
H30C H 0.429712 0.890788 0.963015 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6969(5) 0.3625(2) 0.8476(2) 0.0357(7) Uani 1 1 d . . . . .
C31 C 0.0802(4) 1.0256(3) 0.8684(2) 0.0400(8) Uani 1 1 d . . . . .
H31A H 0.061037 1.066057 0.815624 0.060 Uiso 1 1 calc R U . . .
H31B H 0.044953 1.069220 0.913113 0.060 Uiso 1 1 calc R U . . .
H31C H 0.009016 0.973418 0.873654 0.060 Uiso 1 1 calc R U . . .
C32 C 0.3874(5) 1.0577(3) 0.8598(2) 0.0467(9) Uani 1 1 d . . . . .
H32A H 0.513219 1.025911 0.860753 0.070 Uiso 1 1 calc R U . . .
H32B H 0.356341 1.102816 0.903635 0.070 Uiso 1 1 calc R U . . .
H32C H 0.363790 1.096478 0.806616 0.070 Uiso 1 1 calc R U . . .
C10 C 0.1493(5) 1.1022(3) 0.3453(2) 0.0390(8) Uani 1 1 d . . . . .
H10A H 0.254731 1.129707 0.324648 0.047 Uiso 1 1 calc R U . . .
H10B H 0.045140 1.145407 0.319222 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1717(4) 0.9963(3) 0.3204(2) 0.0393(8) Uani 1 1 d . . . . .
H8A H 0.181648 0.998376 0.259754 0.047 Uiso 1 1 calc R U . . .
H8B H 0.065687 0.968987 0.340110 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6488(6) 0.3868(3) 0.9362(2) 0.0476(9) Uani 1 1 d . . . . .
H26A H 0.717029 0.435168 0.950016 0.071 Uiso 1 1 calc R U . . .
H26B H 0.676392 0.324834 0.973111 0.071 Uiso 1 1 calc R U . . .
H26C H 0.522153 0.416078 0.942391 0.071 Uiso 1 1 calc R U . . .
C28 C 0.8953(5) 0.3177(3) 0.8395(3) 0.0551(10) Uani 1 1 d . . . . .
H28A H 0.926892 0.297103 0.784033 0.083 Uiso 1 1 calc R U . . .
H28B H 0.924114 0.258941 0.879662 0.083 Uiso 1 1 calc R U . . .
H28C H 0.961964 0.368504 0.849683 0.083 Uiso 1 1 calc R U . . .
C27 C 0.5927(6) 0.2853(3) 0.8278(2) 0.0580(11) Uani 1 1 d . . . . .
H27A H 0.465848 0.314906 0.831426 0.087 Uiso 1 1 calc R U . . .
H27B H 0.617541 0.225449 0.867163 0.087 Uiso 1 1 calc R U . . .
H27C H 0.627718 0.266119 0.772161 0.087 Uiso 1 1 calc R U . . .
O200 O 1.1406(8) 0.3787(4) 0.0240(3) 0.1310(18) Uani 1 1 d . . . . .
C200 C 1.0333(7) 0.3731(4) 0.0991(3) 0.0737(13) Uani 1 1 d . . . . .
H20A H 0.906279 0.395568 0.088407 0.088 Uiso 1 1 calc R U . . .
H20B H 1.063981 0.416169 0.138361 0.088 Uiso 1 1 calc R U . . .
C203 C 1.2356(7) 0.2789(4) 0.0130(3) 0.0793(15) Uani 1 1 d . . . . .
H20C H 1.237713 0.265870 -0.045300 0.095 Uiso 1 1 calc R U . . .
H20D H 1.359170 0.270945 0.028496 0.095 Uiso 1 1 calc R U . . .
C201 C 1.0726(7) 0.2628(4) 0.1332(3) 0.0771(14) Uani 1 1 d . . . . .
H20E H 1.156039 0.251586 0.177661 0.092 Uiso 1 1 calc R U . . .
H20F H 0.962813 0.240457 0.154587 0.092 Uiso 1 1 calc R U . . .
C202 C 1.1518(7) 0.2102(4) 0.0626(3) 0.0809(15) Uani 1 1 d . . . . .
H20G H 1.238633 0.148582 0.080010 0.097 Uiso 1 1 calc R U . . .
H20H H 1.059799 0.190821 0.032536 0.097 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.848(2) . ?
Ni1 N10 1.857(2) . ?
Ni1 C1 1.929(3) . ?
Ni1 C2 1.919(3) . ?
O1 H1 0.8704 . ?
N10 C13 1.380(3) . ?
N10 C24 1.381(3) . ?
N1 N3 1.340(3) . ?
N1 C1 1.380(4) . ?
N1 C14 1.421(4) . ?
N2 N4 1.340(3) . ?
N2 C2 1.377(4) . ?
N2 C23 1.420(4) . ?
O100 H10C 0.8700 . ?
O100 H10D 0.8698 . ?
N4 N6 1.321(3) . ?
N5 N3 1.323(3) . ?
N5 C3 1.352(4) . ?
N5 C11 1.475(4) . ?
N6 C4 1.350(4) . ?
N6 C12 1.480(4) . ?
C13 C14 1.393(4) . ?
C13 C18 1.417(4) . ?
C1 C3 1.407(4) . ?
C2 C4 1.406(4) . ?
C24 C23 1.391(4) . ?
C24 C19 1.411(4) . ?
C14 C15 1.383(4) . ?
C4 C6 1.490(4) . ?
C18 C17 1.392(4) . ?
C18 C19 1.441(4) . ?
C3 C5 1.482(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C22 C21 1.407(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.512(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.405(4) . ?
C16 C17 1.393(4) . ?
C16 C25 1.539(4) . ?
C17 H17 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C11 1.507(5) . ?
C9 C7 1.519(5) . ?
C19 C20 1.398(4) . ?
C29 C21 1.537(4) . ?
C29 C30 1.523(4) . ?
C29 C31 1.529(4) . ?
C29 C32 1.536(4) . ?
C21 C20 1.391(4) . ?
C20 H20 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C5 1.529(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C10 1.506(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C25 C26 1.527(5) . ?
C25 C28 1.530(5) . ?
C25 C27 1.527(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C8 1.512(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O200 C200 1.438(6) . ?
O200 C203 1.427(7) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C200 C201 1.522(7) . ?
C203 H20C 0.9900 . ?
C203 H20D 0.9900 . ?
C203 C202 1.404(6) . ?
C201 H20E 0.9900 . ?
C201 H20F 0.9900 . ?
C201 C202 1.456(6) . ?
C202 H20G 0.9900 . ?
C202 H20H 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N10 165.86(10) . . ?
O1 Ni1 C1 88.98(11) . . ?
O1 Ni1 C2 91.44(10) . . ?
N10 Ni1 C1 91.84(11) . . ?
N10 Ni1 C2 90.89(11) . . ?
C2 Ni1 C1 167.12(12) . . ?
Ni1 O1 H1 109.3 . . ?
C13 N10 Ni1 127.64(19) . . ?
C13 N10 C24 104.2(2) . . ?
C24 N10 Ni1 126.63(19) . . ?
N3 N1 C1 115.7(2) . . ?
N3 N1 C14 118.2(2) . . ?
C1 N1 C14 126.1(2) . . ?
N4 N2 C2 115.9(2) . . ?
N4 N2 C23 118.2(2) . . ?
C2 N2 C23 125.7(2) . . ?
H10C O100 H10D 104.5 . . ?
N6 N4 N2 102.1(2) . . ?
N3 N5 C3 114.1(2) . . ?
N3 N5 C11 118.0(2) . . ?
C3 N5 C11 127.8(3) . . ?
N4 N6 C4 113.8(2) . . ?
N4 N6 C12 118.1(2) . . ?
C4 N6 C12 128.1(2) . . ?
N5 N3 N1 102.1(2) . . ?
N10 C13 C14 128.1(3) . . ?
N10 C13 C18 112.7(2) . . ?
C14 C13 C18 119.2(3) . . ?
N1 C1 Ni1 127.0(2) . . ?
N1 C1 C3 101.4(2) . . ?
C3 C1 Ni1 131.2(2) . . ?
N2 C2 Ni1 127.1(2) . . ?
N2 C2 C4 101.0(2) . . ?
C4 C2 Ni1 131.8(2) . . ?
N10 C24 C23 128.1(3) . . ?
N10 C24 C19 112.8(2) . . ?
C23 C24 C19 119.1(3) . . ?
C13 C14 N1 118.0(2) . . ?
C15 C14 N1 122.3(3) . . ?
C15 C14 C13 119.6(3) . . ?
N6 C4 C2 107.2(2) . . ?
N6 C4 C6 120.0(3) . . ?
C2 C4 C6 132.7(3) . . ?
C13 C18 C19 105.0(2) . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 C19 134.5(3) . . ?
N5 C3 C1 106.7(3) . . ?
N5 C3 C5 120.0(3) . . ?
C1 C3 C5 133.3(3) . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.3(3) . . ?
C21 C22 H22 119.4 . . ?
C4 C6 H6A 109.6 . . ?
C4 C6 H6B 109.6 . . ?
C4 C6 C8 110.4(3) . . ?
H6A C6 H6B 108.1 . . ?
C8 C6 H6A 109.6 . . ?
C8 C6 H6B 109.6 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C25 118.4(3) . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 C25 123.0(3) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C24 C23 N2 117.7(2) . . ?
C22 C23 N2 122.2(2) . . ?
C22 C23 C24 120.1(3) . . ?
H9A C9 H9B 107.9 . . ?
C11 C9 H9A 109.2 . . ?
C11 C9 H9B 109.2 . . ?
C11 C9 C7 112.1(3) . . ?
C7 C9 H9A 109.2 . . ?
C7 C9 H9B 109.2 . . ?
C24 C19 C18 105.2(2) . . ?
C20 C19 C24 120.5(3) . . ?
C20 C19 C18 134.3(3) . . ?
C30 C29 C21 112.2(3) . . ?
C30 C29 C31 108.1(3) . . ?
C30 C29 C32 108.3(3) . . ?
C31 C29 C21 110.1(2) . . ?
C31 C29 C32 109.2(3) . . ?
C32 C29 C21 108.8(2) . . ?
C22 C21 C29 118.4(3) . . ?
C20 C21 C22 118.8(3) . . ?
C20 C21 C29 122.8(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
N5 C11 C9 110.2(3) . . ?
N5 C11 H11A 109.6 . . ?
N5 C11 H11B 109.6 . . ?
C9 C11 H11A 109.6 . . ?
C9 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C9 C7 H7A 109.4 . . ?
C9 C7 H7B 109.4 . . ?
C9 C7 C5 111.3(3) . . ?
H7A C7 H7B 108.0 . . ?
C5 C7 H7A 109.4 . . ?
C5 C7 H7B 109.4 . . ?
N6 C12 H12A 109.7 . . ?
N6 C12 H12B 109.7 . . ?
N6 C12 C10 109.9(2) . . ?
H12A C12 H12B 108.2 . . ?
C10 C12 H12A 109.7 . . ?
C10 C12 H12B 109.7 . . ?
C3 C5 C7 111.5(3) . . ?
C3 C5 H5A 109.3 . . ?
C3 C5 H5B 109.3 . . ?
C7 C5 H5A 109.3 . . ?
C7 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C25 C16 111.4(3) . . ?
C26 C25 C28 108.4(3) . . ?
C28 C25 C16 109.1(3) . . ?
C27 C25 C16 109.5(3) . . ?
C27 C25 C26 108.8(3) . . ?
C27 C25 C28 109.7(3) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C10 H10A 109.1 . . ?
C12 C10 H10B 109.1 . . ?
C12 C10 C8 112.7(3) . . ?
H10A C10 H10B 107.8 . . ?
C8 C10 H10A 109.1 . . ?
C8 C10 H10B 109.1 . . ?
C6 C8 H8A 109.3 . . ?
C6 C8 H8B 109.3 . . ?
C10 C8 C6 111.7(3) . . ?
C10 C8 H8A 109.3 . . ?
C10 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C203 O200 C200 107.0(4) . . ?
O200 C200 H20A 110.5 . . ?
O200 C200 H20B 110.5 . . ?
O200 C200 C201 105.9(4) . . ?
H20A C200 H20B 108.7 . . ?
C201 C200 H20A 110.5 . . ?
C201 C200 H20B 110.5 . . ?
O200 C203 H20C 109.9 . . ?
O200 C203 H20D 109.9 . . ?
H20C C203 H20D 108.3 . . ?
C202 C203 O200 108.7(4) . . ?
C202 C203 H20C 109.9 . . ?
C202 C203 H20D 109.9 . . ?
C200 C201 H20E 111.1 . . ?
C200 C201 H20F 111.1 . . ?
H20E C201 H20F 109.0 . . ?
C202 C201 C200 103.5(4) . . ?
C202 C201 H20E 111.1 . . ?
C202 C201 H20F 111.1 . . ?
C203 C202 C201 105.4(4) . . ?
C203 C202 H20G 110.7 . . ?
C203 C202 H20H 110.7 . . ?
C201 C202 H20G 110.7 . . ?
C201 C202 H20H 110.7 . . ?
H20G C202 H20H 108.8 . . ?

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 N10 C13 C14 -13.5(4) . . . . ?
Ni1 N10 C13 C18 166.62(19) . . . . ?
Ni1 N10 C24 C23 14.7(4) . . . . ?
Ni1 N10 C24 C19 -165.53(19) . . . . ?
Ni1 C1 C3 N5 -173.6(2) . . . . ?
Ni1 C1 C3 C5 6.2(5) . . . . ?
Ni1 C2 C4 N6 179.0(2) . . . . ?
Ni1 C2 C4 C6 3.9(5) . . . . ?
O1 Ni1 N10 C13 -84.8(4) . . . . ?
O1 Ni1 N10 C24 78.7(5) . . . . ?
N10 C13 C14 N1 5.8(4) . . . . ?
N10 C13 C14 C15 -176.3(3) . . . . ?
N10 C13 C18 C17 177.4(2) . . . . ?
N10 C13 C18 C19 -1.3(3) . . . . ?
N10 C24 C23 N2 4.0(4) . . . . ?
N10 C24 C23 C22 -177.4(3) . . . . ?
N10 C24 C19 C18 -1.9(3) . . . . ?
N10 C24 C19 C20 176.5(2) . . . . ?
N1 C1 C3 N5 -0.3(3) . . . . ?
N1 C1 C3 C5 179.5(3) . . . . ?
N1 C14 C15 C16 175.8(3) . . . . ?
N2 N4 N6 C4 0.3(3) . . . . ?
N2 N4 N6 C12 178.9(2) . . . . ?
N2 C2 C4 N6 1.7(3) . . . . ?
N2 C2 C4 C6 -173.4(3) . . . . ?
N4 N2 C2 Ni1 -179.13(18) . . . . ?
N4 N2 C2 C4 -1.7(3) . . . . ?
N4 N2 C23 C24 165.5(2) . . . . ?
N4 N2 C23 C22 -13.1(4) . . . . ?
N4 N6 C4 C2 -1.3(3) . . . . ?
N4 N6 C4 C6 174.5(2) . . . . ?
N4 N6 C12 C10 176.6(2) . . . . ?
N5 C3 C5 C7 19.9(4) . . . . ?
N6 C4 C6 C8 -18.8(4) . . . . ?
N6 C12 C10 C8 36.6(4) . . . . ?
N3 N1 C1 Ni1 174.08(19) . . . . ?
N3 N1 C1 C3 0.4(3) . . . . ?
N3 N1 C14 C13 -177.2(2) . . . . ?
N3 N1 C14 C15 4.9(4) . . . . ?
N3 N5 C3 C1 0.1(3) . . . . ?
N3 N5 C3 C5 -179.7(2) . . . . ?
N3 N5 C11 C9 -169.9(2) . . . . ?
C13 N10 C24 C23 -178.7(3) . . . . ?
C13 N10 C24 C19 1.1(3) . . . . ?
C13 C14 C15 C16 -2.1(4) . . . . ?
C13 C18 C17 C16 -0.2(4) . . . . ?
C13 C18 C19 C24 1.8(3) . . . . ?
C13 C18 C19 C20 -176.3(3) . . . . ?
C1 Ni1 N10 C13 8.3(2) . . . . ?
C1 Ni1 N10 C24 171.9(2) . . . . ?
C1 N1 N3 N5 -0.3(3) . . . . ?
C1 N1 C14 C13 5.4(4) . . . . ?
C1 N1 C14 C15 -172.4(3) . . . . ?
C1 C3 C5 C7 -159.9(3) . . . . ?
C2 Ni1 N10 C13 175.7(2) . . . . ?
C2 Ni1 N10 C24 -20.7(2) . . . . ?
C2 N2 N4 N6 0.9(3) . . . . ?
C2 N2 C23 C24 -8.8(4) . . . . ?
C2 N2 C23 C22 172.6(2) . . . . ?
C2 C4 C6 C8 155.8(3) . . . . ?
C24 N10 C13 C14 -180.0(3) . . . . ?
C24 N10 C13 C18 0.2(3) . . . . ?
C24 C19 C20 C21 1.2(4) . . . . ?
C14 N1 N3 N5 -178.0(2) . . . . ?
C14 N1 C1 Ni1 -8.5(4) . . . . ?
C14 N1 C1 C3 177.8(2) . . . . ?
C14 C13 C18 C17 -2.5(4) . . . . ?
C14 C13 C18 C19 178.8(2) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C14 C15 C16 C25 178.9(3) . . . . ?
C4 N6 C12 C10 -5.0(4) . . . . ?
C4 C6 C8 C10 50.0(4) . . . . ?
C18 C13 C14 N1 -174.4(2) . . . . ?
C18 C13 C14 C15 3.6(4) . . . . ?
C18 C19 C20 C21 179.1(3) . . . . ?
C3 N5 N3 N1 0.1(3) . . . . ?
C3 N5 C11 C9 13.0(4) . . . . ?
C22 C21 C20 C19 2.0(4) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C15 C16 C25 C26 -180.0(3) . . . . ?
C15 C16 C25 C28 60.4(4) . . . . ?
C15 C16 C25 C27 -59.7(4) . . . . ?
C17 C18 C19 C24 -176.6(3) . . . . ?
C17 C18 C19 C20 5.3(6) . . . . ?
C17 C16 C25 C26 -0.4(4) . . . . ?
C17 C16 C25 C28 -120.1(3) . . . . ?
C17 C16 C25 C27 119.9(3) . . . . ?
C23 N2 N4 N6 -174.0(2) . . . . ?
C23 N2 C2 Ni1 -4.6(4) . . . . ?
C23 N2 C2 C4 172.8(2) . . . . ?
C23 C24 C19 C18 177.9(2) . . . . ?
C23 C24 C19 C20 -3.7(4) . . . . ?
C23 C22 C21 C29 175.9(2) . . . . ?
C23 C22 C21 C20 -2.9(4) . . . . ?
C9 C7 C5 C3 -47.9(4) . . . . ?
C19 C24 C23 N2 -175.8(2) . . . . ?
C19 C24 C23 C22 2.8(4) . . . . ?
C19 C18 C17 C16 178.0(3) . . . . ?
C29 C21 C20 C19 -176.7(3) . . . . ?
C21 C22 C23 N2 179.0(2) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C11 N5 N3 N1 -177.4(2) . . . . ?
C11 N5 C3 C1 177.3(3) . . . . ?
C11 N5 C3 C5 -2.5(4) . . . . ?
C11 C9 C7 C5 60.6(3) . . . . ?
C7 C9 C11 N5 -41.0(4) . . . . ?
C12 N6 C4 C2 -179.8(2) . . . . ?
C12 N6 C4 C6 -3.9(4) . . . . ?
C12 C10 C8 C6 -61.4(4) . . . . ?
C30 C29 C21 C22 179.6(3) . . . . ?
C30 C29 C21 C20 -1.7(4) . . . . ?
C25 C16 C17 C18 -177.8(3) . . . . ?
C31 C29 C21 C22 59.2(3) . . . . ?
C31 C29 C21 C20 -122.1(3) . . . . ?
C32 C29 C21 C22 -60.5(4) . . . . ?
C32 C29 C21 C20 118.2(3) . . . . ?
O200 C200 C201 C202 -18.4(6) . . . . ?
O200 C203 C202 C201 -30.4(7) . . . . ?
C200 O200 C203 C202 18.3(6) . . . . ?
C200 C201 C202 C203 29.4(6) . . . . ?
C203 O200 C200 C201 0.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_106n_0m
_database_code_depnum_ccdc_archive 'CCDC 2294438'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_sh_106n_0m          
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From C14             3.72 eA-3
RESPONSE: The error results from slight but unresolvable twinning.
;
_vrf_PLAT094_sh_106n_0m          
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.36 Report
RESPONSE: The error results from slight but unresolvable twinning.
;
_vrf_PLAT097_sh_106n_0m          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.85 eA-3
RESPONSE: The error results from slight but unresolvable twinning.
;
# Added during the CSD deposition process: Tuesday 12 September 2023 09:03 AM
# end Validation Reply Form

_audit_creation_date             2022-10-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H47 N7 Ni O Si, C H2 Cl2'
_chemical_formula_sum            'C36 H49 Cl2 N7 Ni O Si'
_chemical_formula_weight         753.52
_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'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4300(8)
_cell_length_b                   13.2816(11)
_cell_length_c                   13.6078(12)
_cell_angle_alpha                72.352(3)
_cell_angle_beta                 70.181(3)
_cell_angle_gamma                74.277(3)
_cell_volume                     1819.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6244
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1041 before and 0.0787 after correction.
The Ratio of minimum to maximum transmission is 0.9501.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            71977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5590
_reflns_number_total             7147
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.854
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.031
_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)+(0.0969P)²+6.8492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C11(H11A,H11B), C6(H6A,H6B), C8(H8A,H8B), C12(H12A,H12B),
 C10(H10A,H10B), C9(H9A,H9B), C7(H7A,H7B), C100(H10C,H10D)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C22(H22), C17(H17), C15(H15)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C31(H31A,H31B,
 H31C), C40(H40A,H40B,H40C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ni01 Ni 0.17387(5) 0.59378(4) 0.61358(4) 0.02480(18) Uani 1 1 d . . . . .
Si40 Si 0.35720(14) 0.73873(12) 0.55360(11) 0.0368(3) Uani 1 1 d . . . . .
Cl11 Cl 0.41126(17) 0.76069(14) 0.12359(15) 0.0665(5) Uani 1 1 d . . . . .
Cl10 Cl 0.4978(2) 0.54194(16) 0.09830(15) 0.0727(5) Uani 1 1 d . . . . .
O1 O 0.2107(3) 0.7272(2) 0.6004(2) 0.0303(7) Uani 1 1 d . . . . .
N10 N 0.1727(3) 0.4537(3) 0.6153(3) 0.0215(7) Uani 1 1 d . . . . .
N1 N 0.1436(3) 0.5869(3) 0.4071(3) 0.0242(7) Uani 1 1 d . . . . .
N5 N 0.0955(4) 0.7447(3) 0.3236(3) 0.0276(8) Uani 1 1 d . . . . .
N2 N 0.1906(4) 0.4504(3) 0.8248(3) 0.0271(8) Uani 1 1 d . . . . .
N3 N 0.1186(4) 0.6447(3) 0.3139(3) 0.0287(8) Uani 1 1 d . . . . .
N6 N 0.1644(4) 0.5445(3) 0.9303(3) 0.0307(8) Uani 1 1 d . . . . .
N4 N 0.1821(4) 0.4434(3) 0.9280(3) 0.0337(9) Uani 1 1 d . . . . .
C24 C 0.2004(4) 0.3613(3) 0.6909(3) 0.0241(8) Uani 1 1 d . . . . .
C1 C 0.1390(4) 0.6467(3) 0.4761(3) 0.0225(8) Uani 1 1 d . . . . .
C23 C 0.2108(4) 0.3545(4) 0.7916(3) 0.0260(9) Uani 1 1 d . . . . .
C19 C 0.2266(4) 0.2664(3) 0.6555(3) 0.0239(8) Uani 1 1 d . . . . .
C3 C 0.1048(4) 0.7515(3) 0.4175(3) 0.0241(8) Uani 1 1 d . . . . .
C20 C 0.2596(4) 0.1662(4) 0.7217(4) 0.0284(9) Uani 1 1 d . . . . .
H20 H 0.2765 0.1025 0.6972 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1824(4) 0.4149(3) 0.5280(3) 0.0248(9) Uani 1 1 d . . . . .
C21 C 0.2676(4) 0.1595(4) 0.8234(4) 0.0276(9) Uani 1 1 d . . . . .
C18 C 0.2144(4) 0.3006(4) 0.5480(3) 0.0264(9) Uani 1 1 d . . . . .
C4 C 0.1606(4) 0.6142(4) 0.8354(3) 0.0251(9) Uani 1 1 d . . . . .
C22 C 0.2434(4) 0.2545(3) 0.8569(3) 0.0270(9) Uani 1 1 d . . . . .
H22 H 0.2493 0.2507 0.9260 0.032 Uiso 1 1 calc R U . . .
C16 C 0.2219(4) 0.3064(4) 0.3684(3) 0.0269(9) Uani 1 1 d . . . . .
C5 C 0.0739(5) 0.8578(4) 0.4442(4) 0.0313(10) Uani 1 1 d . . . . .
H5A H 0.1528 0.8777 0.4408 0.038 Uiso 1 1 calc R U . . .
H5B H 0.0180 0.8526 0.5186 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2334(4) 0.2482(4) 0.4691(4) 0.0293(9) Uani 1 1 d . . . . .
H17 H 0.2546 0.1719 0.4838 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1894(4) 0.4195(4) 0.3485(4) 0.0282(9) Uani 1 1 d . . . . .
H15 H 0.1799 0.4597 0.2799 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0645(5) 0.8342(4) 0.2356(4) 0.0339(10) Uani 1 1 d . . . . .
H11A H -0.0174 0.8317 0.2274 0.041 Uiso 1 1 calc R U . . .
H11B H 0.1306 0.8275 0.1674 0.041 Uiso 1 1 calc R U . . .
C2 C 0.1788(4) 0.5534(4) 0.7613(4) 0.0283(9) Uani 1 1 d . . . . .
C14 C 0.1709(4) 0.4734(3) 0.4274(4) 0.0268(9) Uani 1 1 d . . . . .
C6 C 0.1392(5) 0.7318(4) 0.8276(4) 0.0338(10) Uani 1 1 d . . . . .
H6A H 0.0891 0.7718 0.7762 0.041 Uiso 1 1 calc R U . . .
H6B H 0.2216 0.7558 0.8006 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0682(6) 0.7562(4) 0.9386(4) 0.0405(12) Uani 1 1 d . . . . .
H8A H 0.0602 0.8333 0.9347 0.049 Uiso 1 1 calc R U . . .
H8B H -0.0179 0.7395 0.9628 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2473(5) 0.2513(4) 0.2762(4) 0.0349(11) Uani 1 1 d . . . . .
C28 C 0.3619(6) 0.2863(5) 0.1854(4) 0.0461(13) Uani 1 1 d . . . . .
H28A H 0.3752 0.2546 0.1252 0.069 Uiso 1 1 calc R U . . .
H28B H 0.4372 0.2618 0.2115 0.069 Uiso 1 1 calc R U . . .
H28C H 0.3465 0.3649 0.1613 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3041(5) 0.0493(4) 0.8960(4) 0.0345(10) Uani 1 1 d . . . . .
C27 C 0.1313(5) 0.2820(5) 0.2345(4) 0.0444(13) Uani 1 1 d . . . . .
H27A H 0.1093 0.3605 0.2121 0.067 Uiso 1 1 calc R U . . .
H27B H 0.0601 0.2546 0.2917 0.067 Uiso 1 1 calc R U . . .
H27C H 0.1500 0.2507 0.1731 0.067 Uiso 1 1 calc R U . . .
C12 C 0.1449(5) 0.5713(4) 1.0337(4) 0.0391(12) Uani 1 1 d . . . . .
H12A H 0.0635 0.5535 1.0841 0.047 Uiso 1 1 calc R U . . .
H12B H 0.2136 0.5275 1.0661 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2753(6) 0.1286(4) 0.3150(4) 0.0427(12) Uani 1 1 d . . . . .
H26A H 0.2915 0.0956 0.2551 0.064 Uiso 1 1 calc R U . . .
H26B H 0.2023 0.1048 0.3727 0.064 Uiso 1 1 calc R U . . .
H26C H 0.3499 0.1068 0.3420 0.064 Uiso 1 1 calc R U . . .
C31 C 0.3074(6) 0.0600(4) 1.0051(5) 0.0501(14) Uani 1 1 d . . . . .
H31A H 0.3324 -0.0115 1.0486 0.075 Uiso 1 1 calc R U . . .
H31B H 0.2231 0.0933 1.0430 0.075 Uiso 1 1 calc R U . . .
H31C H 0.3687 0.1049 0.9927 0.075 Uiso 1 1 calc R U . . .
C10 C 0.1438(7) 0.6865(5) 1.0173(5) 0.0554(16) Uani 1 1 d . . . . .
H10A H 0.2319 0.6992 0.9890 0.066 Uiso 1 1 calc R U . . .
H10B H 0.1059 0.7073 1.0871 0.066 Uiso 1 1 calc R U . . .
C40 C 0.4633(5) 0.6308(6) 0.6280(5) 0.0570(16) Uani 1 1 d . . . . .
H40A H 0.4284 0.6269 0.7053 0.086 Uiso 1 1 calc R U . . .
H40B H 0.5482 0.6481 0.6033 0.086 Uiso 1 1 calc R U . . .
H40C H 0.4683 0.5613 0.6141 0.086 Uiso 1 1 calc R U . . .
C30 C 0.4356(6) -0.0031(5) 0.8406(5) 0.0587(17) Uani 1 1 d . . . . .
H30A H 0.4958 0.0433 0.8267 0.088 Uiso 1 1 calc R U . . .
H30B H 0.4355 -0.0136 0.7724 0.088 Uiso 1 1 calc R U . . .
H30C H 0.4605 -0.0729 0.8867 0.088 Uiso 1 1 calc R U . . .
C32 C 0.2085(7) -0.0199(5) 0.9189(5) 0.0567(16) Uani 1 1 d . . . . .
H32A H 0.2273 -0.0870 0.9711 0.085 Uiso 1 1 calc R U . . .
H32B H 0.2126 -0.0364 0.8522 0.085 Uiso 1 1 calc R U . . .
H32C H 0.1233 0.0187 0.9484 0.085 Uiso 1 1 calc R U . . .
C9 C 0.0564(9) 0.9392(5) 0.2599(5) 0.074(2) Uani 1 1 d . . . . .
H9A H 0.1423 0.9568 0.2322 0.089 Uiso 1 1 calc R U . . .
H9B H 0.0024 0.9958 0.2192 0.089 Uiso 1 1 calc R U . . .
C7 C 0.0088(9) 0.9446(5) 0.3681(6) 0.070(2) Uani 1 1 d . . . . .
H7A H -0.0823 0.9409 0.3923 0.084 Uiso 1 1 calc R U . . .
H7B H 0.0156 1.0155 0.3733 0.084 Uiso 1 1 calc R U . . .
C100 C 0.4594(6) 0.6257(5) 0.1850(5) 0.0534(15) Uani 1 1 d . . . . .
H10C H 0.5340 0.6194 0.2094 0.064 Uiso 1 1 calc R U . . .
H10D H 0.3904 0.6024 0.2490 0.064 Uiso 1 1 calc R U . . .
C41 C 0.3704(7) 0.8742(5) 0.5621(6) 0.0664(19) Uani 1 1 d . . . . .
H41A H 0.3070 0.9301 0.5328 0.100 Uiso 1 1 calc R U . . .
H41B H 0.4553 0.8887 0.5206 0.100 Uiso 1 1 calc R U . . .
H41C H 0.3559 0.8742 0.6374 0.100 Uiso 1 1 calc R U . . .
C42 C 0.4257(6) 0.7301(7) 0.4099(5) 0.067(2) Uani 1 1 d . . . . .
H42A H 0.4309 0.6570 0.4045 0.101 Uiso 1 1 calc R U . . .
H42B H 0.5107 0.7476 0.3827 0.101 Uiso 1 1 calc R U . . .
H42C H 0.3715 0.7813 0.3672 0.101 Uiso 1 1 calc R U . . .


_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
Ni01 O1 1.874(3) . ?
Ni01 N10 1.858(3) . ?
Ni01 C1 1.926(4) . ?
Ni01 C2 1.934(4) . ?
Si40 O1 1.609(3) . ?
Si40 C40 1.887(6) . ?
Si40 C41 1.887(6) . ?
Si40 C42 1.871(7) . ?
Cl11 C100 1.756(6) . ?
Cl10 C100 1.733(7) . ?
N10 C24 1.382(5) . ?
N10 C13 1.392(5) . ?
N1 N3 1.348(5) . ?
N1 C1 1.382(5) . ?
N1 C14 1.414(5) . ?
N5 N3 1.320(5) . ?
N5 C3 1.349(5) . ?
N5 C11 1.473(5) . ?
N2 N4 1.350(5) . ?
N2 C23 1.414(6) . ?
N2 C2 1.378(6) . ?
N6 N4 1.312(6) . ?
N6 C4 1.348(6) . ?
N6 C12 1.484(6) . ?
C24 C23 1.389(6) . ?
C24 C19 1.406(6) . ?
C1 C3 1.403(6) . ?
C23 C22 1.390(6) . ?
C19 C20 1.398(6) . ?
C19 C18 1.438(6) . ?
C3 C5 1.485(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(6) . ?
C13 C18 1.424(6) . ?
C13 C14 1.385(6) . ?
C21 C22 1.396(6) . ?
C21 C29 1.538(6) . ?
C18 C17 1.378(6) . ?
C4 C2 1.405(6) . ?
C4 C6 1.490(6) . ?
C22 H22 0.9500 . ?
C16 C17 1.385(6) . ?
C16 C15 1.409(6) . ?
C16 C25 1.546(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.513(8) . ?
C17 H17 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.393(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C9 1.500(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.538(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C10 1.532(8) . ?
C25 C28 1.530(7) . ?
C25 C27 1.523(7) . ?
C25 C26 1.532(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.546(7) . ?
C29 C30 1.515(8) . ?
C29 C32 1.509(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C10 1.475(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C7 1.404(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni01 C1 89.76(15) . . ?
O1 Ni01 C2 88.86(16) . . ?
N10 Ni01 O1 168.36(15) . . ?
N10 Ni01 C1 91.31(16) . . ?
N10 Ni01 C2 92.06(17) . . ?
C1 Ni01 C2 169.91(18) . . ?
O1 Si40 C40 113.3(2) . . ?
O1 Si40 C41 108.6(3) . . ?
O1 Si40 C42 112.9(2) . . ?
C41 Si40 C40 108.7(3) . . ?
C42 Si40 C40 105.3(3) . . ?
C42 Si40 C41 107.8(4) . . ?
Si40 O1 Ni01 116.98(19) . . ?
C24 N10 Ni01 127.3(3) . . ?
C24 N10 C13 103.3(3) . . ?
C13 N10 Ni01 126.8(3) . . ?
N3 N1 C1 115.2(3) . . ?
N3 N1 C14 119.3(4) . . ?
C1 N1 C14 125.5(4) . . ?
N3 N5 C3 113.2(4) . . ?
N3 N5 C11 119.6(4) . . ?
C3 N5 C11 127.3(4) . . ?
N4 N2 C23 118.6(4) . . ?
N4 N2 C2 115.1(4) . . ?
C2 N2 C23 126.3(4) . . ?
N5 N3 N1 102.7(3) . . ?
N4 N6 C4 113.8(4) . . ?
N4 N6 C12 119.0(4) . . ?
C4 N6 C12 127.1(4) . . ?
N6 N4 N2 102.5(3) . . ?
N10 C24 C23 127.3(4) . . ?
N10 C24 C19 113.6(4) . . ?
C23 C24 C19 119.1(4) . . ?
N1 C1 Ni01 127.4(3) . . ?
N1 C1 C3 100.9(3) . . ?
C3 C1 Ni01 131.7(3) . . ?
C24 C23 N2 118.9(4) . . ?
C24 C23 C22 119.9(4) . . ?
C22 C23 N2 121.2(4) . . ?
C24 C19 C18 105.5(4) . . ?
C20 C19 C24 120.6(4) . . ?
C20 C19 C18 133.8(4) . . ?
N5 C3 C1 108.0(4) . . ?
N5 C3 C5 120.1(4) . . ?
C1 C3 C5 131.8(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 119.9 . . ?
N10 C13 C18 112.9(4) . . ?
C14 C13 N10 128.1(4) . . ?
C14 C13 C18 119.0(4) . . ?
C20 C21 C22 118.7(4) . . ?
C20 C21 C29 120.1(4) . . ?
C22 C21 C29 121.2(4) . . ?
C13 C18 C19 104.7(4) . . ?
C17 C18 C19 134.2(4) . . ?
C17 C18 C13 121.0(4) . . ?
N6 C4 C2 107.3(4) . . ?
N6 C4 C6 119.2(4) . . ?
C2 C4 C6 133.4(4) . . ?
C23 C22 C21 121.5(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 C25 122.0(4) . . ?
C15 C16 C25 118.9(4) . . ?
C3 C5 H5A 109.2 . . ?
C3 C5 H5B 109.2 . . ?
C3 C5 C7 111.9(4) . . ?
H5A C5 H5B 107.9 . . ?
C7 C5 H5A 109.2 . . ?
C7 C5 H5B 109.2 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.3(4) . . ?
C14 C15 H15 119.4 . . ?
N5 C11 H11A 109.7 . . ?
N5 C11 H11B 109.7 . . ?
N5 C11 C9 109.7(4) . . ?
H11A C11 H11B 108.2 . . ?
C9 C11 H11A 109.7 . . ?
C9 C11 H11B 109.7 . . ?
N2 C2 Ni01 126.1(3) . . ?
N2 C2 C4 101.2(4) . . ?
C4 C2 Ni01 132.4(3) . . ?
C13 C14 N1 118.6(4) . . ?
C13 C14 C15 119.5(4) . . ?
C15 C14 N1 121.9(4) . . ?
C4 C6 H6A 109.6 . . ?
C4 C6 H6B 109.6 . . ?
C4 C6 C8 110.1(4) . . ?
H6A C6 H6B 108.2 . . ?
C8 C6 H6A 109.6 . . ?
C8 C6 H6B 109.6 . . ?
C6 C8 H8A 110.1 . . ?
C6 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C10 C8 C6 107.9(5) . . ?
C10 C8 H8A 110.1 . . ?
C10 C8 H8B 110.1 . . ?
C28 C25 C16 109.4(4) . . ?
C28 C25 C26 108.5(4) . . ?
C27 C25 C16 109.9(4) . . ?
C27 C25 C28 110.0(5) . . ?
C27 C25 C26 108.0(4) . . ?
C26 C25 C16 111.0(4) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 C31 111.8(4) . . ?
C30 C29 C21 108.8(4) . . ?
C30 C29 C31 107.7(5) . . ?
C32 C29 C21 109.9(4) . . ?
C32 C29 C31 107.6(5) . . ?
C32 C29 C30 111.1(5) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C10 C12 N6 110.8(4) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C10 H10A 109.4 . . ?
C8 C10 H10B 109.4 . . ?
C12 C10 C8 111.2(5) . . ?
C12 C10 H10A 109.4 . . ?
C12 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
Si40 C40 H40A 109.5 . . ?
Si40 C40 H40B 109.5 . . ?
Si40 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C9 H9A 108.1 . . ?
C11 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C7 C9 C11 116.9(6) . . ?
C7 C9 H9A 108.1 . . ?
C7 C9 H9B 108.1 . . ?
C5 C7 H7A 108.4 . . ?
C5 C7 H7B 108.4 . . ?
C9 C7 C5 115.4(6) . . ?
C9 C7 H7A 108.4 . . ?
C9 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
Cl11 C100 H10C 109.2 . . ?
Cl11 C100 H10D 109.2 . . ?
Cl10 C100 Cl11 111.9(4) . . ?
Cl10 C100 H10C 109.2 . . ?
Cl10 C100 H10D 109.2 . . ?
H10C C100 H10D 107.9 . . ?
Si40 C41 H41A 109.5 . . ?
Si40 C41 H41B 109.5 . . ?
Si40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si40 C42 H42A 109.5 . . ?
Si40 C42 H42B 109.5 . . ?
Si40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
Ni01 N10 C24 C23 13.6(6) . . . . ?
Ni01 N10 C24 C19 -162.8(3) . . . . ?
Ni01 N10 C13 C18 163.2(3) . . . . ?
Ni01 N10 C13 C14 -13.4(6) . . . . ?
Ni01 C1 C3 N5 178.0(3) . . . . ?
Ni01 C1 C3 C5 -5.5(7) . . . . ?
O1 Ni01 N10 C24 80.1(8) . . . . ?
O1 Ni01 N10 C13 -78.6(8) . . . . ?
N10 Ni01 O1 Si40 -0.3(8) . . . . ?
N10 C24 C23 N2 0.6(7) . . . . ?
N10 C24 C23 C22 -178.0(4) . . . . ?
N10 C24 C19 C20 178.4(4) . . . . ?
N10 C24 C19 C18 -0.2(5) . . . . ?
N10 C13 C18 C19 -0.6(5) . . . . ?
N10 C13 C18 C17 -177.2(4) . . . . ?
N10 C13 C14 N1 -1.3(7) . . . . ?
N10 C13 C14 C15 177.2(4) . . . . ?
N1 C1 C3 N5 -1.2(4) . . . . ?
N1 C1 C3 C5 175.3(5) . . . . ?
N5 C3 C5 C7 11.8(7) . . . . ?
N5 C11 C9 C7 -34.4(9) . . . . ?
N2 C23 C22 C21 -177.9(4) . . . . ?
N3 N1 C1 Ni01 -177.9(3) . . . . ?
N3 N1 C1 C3 1.3(5) . . . . ?
N3 N1 C14 C13 -172.9(4) . . . . ?
N3 N1 C14 C15 8.7(6) . . . . ?
N3 N5 C3 C1 0.9(5) . . . . ?
N3 N5 C3 C5 -176.2(4) . . . . ?
N3 N5 C11 C9 -173.8(5) . . . . ?
N6 C4 C2 Ni01 174.9(3) . . . . ?
N6 C4 C2 N2 0.5(5) . . . . ?
N6 C4 C6 C8 -25.1(6) . . . . ?
N6 C12 C10 C8 42.2(7) . . . . ?
N4 N2 C23 C24 170.2(4) . . . . ?
N4 N2 C23 C22 -11.2(6) . . . . ?
N4 N2 C2 Ni01 -175.2(3) . . . . ?
N4 N2 C2 C4 -0.3(5) . . . . ?
N4 N6 C4 C2 -0.6(5) . . . . ?
N4 N6 C4 C6 179.1(4) . . . . ?
N4 N6 C12 C10 172.5(5) . . . . ?
C24 N10 C13 C18 0.5(5) . . . . ?
C24 N10 C13 C14 -176.1(4) . . . . ?
C24 C23 C22 C21 0.7(7) . . . . ?
C24 C19 C20 C21 -0.4(6) . . . . ?
C24 C19 C18 C13 0.4(4) . . . . ?
C24 C19 C18 C17 176.3(5) . . . . ?
C1 Ni01 O1 Si40 -95.6(2) . . . . ?
C1 Ni01 N10 C24 175.3(4) . . . . ?
C1 Ni01 N10 C13 16.6(4) . . . . ?
C1 N1 N3 N5 -0.9(5) . . . . ?
C1 N1 C14 C13 6.7(6) . . . . ?
C1 N1 C14 C15 -171.8(4) . . . . ?
C1 C3 C5 C7 -164.5(6) . . . . ?
C23 N2 N4 N6 179.7(4) . . . . ?
C23 N2 C2 Ni01 5.1(6) . . . . ?
C23 N2 C2 C4 180.0(4) . . . . ?
C23 C24 C19 C20 1.6(6) . . . . ?
C23 C24 C19 C18 -176.9(4) . . . . ?
C19 C24 C23 N2 176.9(4) . . . . ?
C19 C24 C23 C22 -1.7(6) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C19 C20 C21 C29 -179.9(4) . . . . ?
C19 C18 C17 C16 -175.2(4) . . . . ?
C3 N5 N3 N1 0.0(5) . . . . ?
C3 N5 C11 C9 5.7(7) . . . . ?
C3 C5 C7 C9 -39.9(9) . . . . ?
C20 C19 C18 C13 -177.8(5) . . . . ?
C20 C19 C18 C17 -1.9(9) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C20 C21 C29 C31 -179.9(5) . . . . ?
C20 C21 C29 C30 61.3(6) . . . . ?
C20 C21 C29 C32 -60.5(6) . . . . ?
C13 N10 C24 C23 176.2(4) . . . . ?
C13 N10 C24 C19 -0.2(5) . . . . ?
C13 C18 C17 C16 0.1(7) . . . . ?
C18 C19 C20 C21 177.6(4) . . . . ?
C18 C13 C14 N1 -177.8(4) . . . . ?
C18 C13 C14 C15 0.7(6) . . . . ?
C4 N6 N4 N2 0.4(5) . . . . ?
C4 N6 C12 C10 -10.9(7) . . . . ?
C4 C6 C8 C10 55.1(6) . . . . ?
C22 C21 C29 C31 0.9(7) . . . . ?
C22 C21 C29 C30 -117.9(5) . . . . ?
C22 C21 C29 C32 120.3(5) . . . . ?
C16 C15 C14 N1 177.3(4) . . . . ?
C16 C15 C14 C13 -1.2(7) . . . . ?
C17 C16 C15 C14 1.1(7) . . . . ?
C17 C16 C25 C28 -115.4(5) . . . . ?
C17 C16 C25 C27 123.7(5) . . . . ?
C17 C16 C25 C26 4.3(6) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C15 C16 C25 C28 62.8(6) . . . . ?
C15 C16 C25 C27 -58.1(6) . . . . ?
C15 C16 C25 C26 -177.5(4) . . . . ?
C11 N5 N3 N1 179.5(4) . . . . ?
C11 N5 C3 C1 -178.6(4) . . . . ?
C11 N5 C3 C5 4.3(7) . . . . ?
C11 C9 C7 C5 53.3(10) . . . . ?
C2 Ni01 O1 Si40 94.4(2) . . . . ?
C2 Ni01 N10 C24 -14.2(4) . . . . ?
C2 Ni01 N10 C13 -172.9(4) . . . . ?
C2 N2 N4 N6 0.0(5) . . . . ?
C2 N2 C23 C24 -10.1(6) . . . . ?
C2 N2 C23 C22 168.5(4) . . . . ?
C2 C4 C6 C8 154.6(5) . . . . ?
C14 N1 N3 N5 178.7(4) . . . . ?
C14 N1 C1 Ni01 2.5(6) . . . . ?
C14 N1 C1 C3 -178.3(4) . . . . ?
C14 C13 C18 C19 176.3(4) . . . . ?
C14 C13 C18 C17 -0.2(6) . . . . ?
C6 C4 C2 Ni01 -4.8(8) . . . . ?
C6 C4 C2 N2 -179.1(5) . . . . ?
C6 C8 C10 C12 -66.1(6) . . . . ?
C25 C16 C17 C18 177.6(4) . . . . ?
C25 C16 C15 C14 -177.2(4) . . . . ?
C29 C21 C22 C23 179.7(4) . . . . ?
C12 N6 N4 N2 177.5(4) . . . . ?
C12 N6 C4 C2 -177.4(4) . . . . ?
C12 N6 C4 C6 2.3(7) . . . . ?
C40 Si40 O1 Ni01 -53.2(3) . . . . ?
C41 Si40 O1 Ni01 -174.1(3) . . . . ?
C42 Si40 O1 Ni01 66.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_130m
_database_code_depnum_ccdc_archive 'CCDC 2294440'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_audit_creation_date             2022-11-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H46 N8 Ni O2 S, 1[C6H6]'
_chemical_formula_sum            'C45 H52 N8 Ni O2 S'
_chemical_formula_weight         827.71
_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'
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'
S S 0.1246 0.1234 '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                   16.3158(15)
_cell_length_b                   21.3714(16)
_cell_length_c                   12.1193(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.097(3)
_cell_angle_gamma                90
_cell_volume                     4202.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5254
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      21.953
_cell_measurement_theta_min      2.211
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0655 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.8834.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1362
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            95811
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.906
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest, PhotonIII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5626
_reflns_number_total             7819
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.019
_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)+(0.0815P)²+1.8251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=
 Sof(H28F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C11(H11A,H11B), C7(H7A,H7B), C9(H9A,H9B), C12(H12A,H12B), C6(H6A,
 H6B), C10(H10A,H10B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C15(H15), C17(H17), C20(H20), C41(H41), C45(H45), C42(H42), C44(H44)
3.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C46(H46A,H46B,
 H46C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C26A(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.52442(2) 0.47641(2) 0.68450(3) 0.02877(14) Uani 1 1 d . . . . .
S40 S 0.48671(6) 0.39451(4) 0.86575(7) 0.0367(2) Uani 1 1 d . . . . .
O41 O 0.47779(16) 0.33535(10) 0.8092(2) 0.0442(6) Uani 1 1 d . . . . .
N2 N 0.56378(16) 0.37077(11) 0.5425(2) 0.0303(6) Uani 1 1 d . . . . .
O40 O 0.45503(17) 0.39763(11) 0.9725(2) 0.0507(7) Uani 1 1 d . . . . .
N1 N 0.58717(16) 0.60048(11) 0.7576(2) 0.0299(6) Uani 1 1 d . . . . .
N10 N 0.62697(16) 0.48942(11) 0.6342(2) 0.0305(6) Uani 1 1 d . . . . .
N4 N 0.53421(17) 0.32119(11) 0.4815(2) 0.0321(6) Uani 1 1 d . . . . .
N3 N 0.56977(17) 0.65849(11) 0.7921(2) 0.0338(6) Uani 1 1 d . . . . .
N40 N 0.44824(17) 0.44918(12) 0.7870(2) 0.0328(6) Uani 1 1 d . . . . .
N6 N 0.45488(17) 0.32280(12) 0.4959(2) 0.0322(6) Uani 1 1 d . . . . .
N5 N 0.48935(16) 0.65504(11) 0.7960(2) 0.0314(6) Uani 1 1 d . . . . .
C23 C 0.64982(19) 0.38456(14) 0.5511(2) 0.0305(7) Uani 1 1 d . . . . .
C2 C 0.5072(2) 0.40263(14) 0.5966(3) 0.0320(7) Uani 1 1 d . . . . .
C5 C 0.3651(2) 0.58885(14) 0.7573(3) 0.0340(7) Uani 1 1 d . . . . .
H5A H 0.353248 0.548184 0.791296 0.041 Uiso 1 1 calc R U . . .
H5B H 0.343056 0.587344 0.678014 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6834(2) 0.53341(14) 0.6763(3) 0.0328(7) Uani 1 1 d . . . . .
C4 C 0.4345(2) 0.36985(14) 0.5624(3) 0.0341(7) Uani 1 1 d . . . . .
C1 C 0.52135(19) 0.56055(14) 0.7395(2) 0.0303(7) Uani 1 1 d . . . . .
C14 C 0.6693(2) 0.58707(14) 0.7370(3) 0.0324(7) Uani 1 1 d . . . . .
C24 C 0.67470(19) 0.44307(14) 0.5929(2) 0.0313(7) Uani 1 1 d . . . . .
C16 C 0.8160(2) 0.61243(16) 0.7539(3) 0.0396(8) Uani 1 1 d . . . . .
C22 C 0.7083(2) 0.34165(15) 0.5235(3) 0.0345(7) Uani 1 1 d . . . . .
H22 H 0.690627 0.301971 0.494699 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7347(2) 0.62549(15) 0.7760(3) 0.0375(7) Uani 1 1 d . . . . .
H15 H 0.724369 0.661409 0.818640 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4566(2) 0.59862(14) 0.7661(3) 0.0306(7) Uani 1 1 d . . . . .
C11 C 0.4462(2) 0.71009(14) 0.8333(3) 0.0361(7) Uani 1 1 d . . . . .
H11A H 0.470778 0.748774 0.806161 0.043 Uiso 1 1 calc R U . . .
H11B H 0.451167 0.711474 0.915364 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7652(2) 0.51868(15) 0.6580(3) 0.0348(7) Uani 1 1 d . . . . .
C19 C 0.7597(2) 0.45801(15) 0.6043(3) 0.0356(7) Uani 1 1 d . . . . .
C17 C 0.8305(2) 0.55842(16) 0.6955(3) 0.0411(8) Uani 1 1 d . . . . .
H17 H 0.884987 0.548352 0.680845 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3216(2) 0.64167(14) 0.8157(3) 0.0374(7) Uani 1 1 d . . . . .
H7A H 0.261651 0.640492 0.791721 0.045 Uiso 1 1 calc R U . . .
H7B H 0.329612 0.635203 0.896999 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8559(2) 0.30524(16) 0.5110(3) 0.0418(8) Uani 1 1 d . . . . .
C21 C 0.7929(2) 0.35566(15) 0.5372(3) 0.0356(7) Uani 1 1 d . . . . .
C40 C 0.5944(2) 0.40797(15) 0.8887(3) 0.0382(8) Uani 1 1 d . . . . .
C9 C 0.3563(2) 0.70540(15) 0.7873(3) 0.0380(8) Uani 1 1 d . . . . .
H9A H 0.351066 0.710930 0.705799 0.046 Uiso 1 1 calc R U . . .
H9B H 0.324437 0.739022 0.819374 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8174(2) 0.41430(16) 0.5761(3) 0.0388(8) Uani 1 1 d . . . . .
H20 H 0.874258 0.424944 0.583634 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3996(2) 0.27336(15) 0.4479(3) 0.0372(7) Uani 1 1 d . . . . .
H12A H 0.428329 0.232509 0.453631 0.045 Uiso 1 1 calc R U . . .
H12B H 0.383133 0.282186 0.368434 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3486(2) 0.37767(16) 0.5907(3) 0.0375(7) Uani 1 1 d . . . . .
H6A H 0.331136 0.421512 0.575971 0.045 Uiso 1 1 calc R U . . .
H6B H 0.347329 0.369613 0.670895 0.045 Uiso 1 1 calc R U . . .
C41 C 0.6233(2) 0.46327(16) 0.9407(3) 0.0457(9) Uani 1 1 d . . . . .
H41 H 0.585709 0.492650 0.965746 0.055 Uiso 1 1 calc R U . . .
C45 C 0.6496(2) 0.36572(18) 0.8512(3) 0.0486(9) Uani 1 1 d . . . . .
H45 H 0.630257 0.328083 0.815715 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3248(2) 0.27092(17) 0.5093(3) 0.0497(9) Uani 1 1 d . . . . .
H10A H 0.339984 0.251684 0.582968 0.060 Uiso 1 1 calc R U . . .
H10B H 0.282958 0.243803 0.468071 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2877(2) 0.33408(17) 0.5251(4) 0.0503(9) Uani 1 1 d . . . . .
H8A H 0.238115 0.329282 0.564834 0.060 Uiso 1 1 calc R U . . .
H8B H 0.270286 0.352820 0.451598 0.060 Uiso 1 1 calc R U . . .
C25 C 0.8859(2) 0.65779(18) 0.7931(4) 0.0502(9) Uani 1 1 d . . . . .
C32 C 0.8488(3) 0.2935(2) 0.3862(3) 0.0555(10) Uani 1 1 d . . . . .
H32A H 0.792560 0.280217 0.360415 0.083 Uiso 1 1 calc R U . . .
H32B H 0.887723 0.260628 0.370120 0.083 Uiso 1 1 calc R U . . .
H32C H 0.861706 0.332098 0.347962 0.083 Uiso 1 1 calc R U . . .
C42 C 0.7072(3) 0.47491(19) 0.9556(4) 0.0612(12) Uani 1 1 d . . . . .
H42 H 0.726714 0.512440 0.991222 0.073 Uiso 1 1 calc R U . . .
C31 C 0.8384(3) 0.24372(19) 0.5690(4) 0.0608(12) Uani 1 1 d . . . . .
H31A H 0.839772 0.250919 0.649006 0.091 Uiso 1 1 calc R U . . .
H31B H 0.880319 0.212735 0.555020 0.091 Uiso 1 1 calc R U . . .
H31C H 0.783796 0.228159 0.539951 0.091 Uiso 1 1 calc R U . . .
C44 C 0.7333(3) 0.3788(2) 0.8657(4) 0.0649(12) Uani 1 1 d . . . . .
H44 H 0.771010 0.350212 0.838563 0.078 Uiso 1 1 calc R U . . .
C43 C 0.7629(3) 0.4332(3) 0.9196(4) 0.0703(14) Uani 1 1 d . . . . .
C30 C 0.9443(3) 0.3247(2) 0.5493(4) 0.0675(13) Uani 1 1 d . . . . .
H30A H 0.957687 0.362937 0.510207 0.101 Uiso 1 1 calc R U . . .
H30B H 0.982063 0.291188 0.532761 0.101 Uiso 1 1 calc R U . . .
H30C H 0.949858 0.332608 0.629364 0.101 Uiso 1 1 calc R U . . .
C46 C 0.8547(3) 0.4461(3) 0.9361(6) 0.108(2) Uani 1 1 d . . . . .
H46A H 0.864580 0.490615 0.923580 0.161 Uiso 1 1 calc R U . . .
H46B H 0.882459 0.421066 0.883447 0.161 Uiso 1 1 calc R U . . .
H46C H 0.876409 0.434918 1.012099 0.161 Uiso 1 1 calc R U . . .
C26 C 0.9714(5) 0.6323(5) 0.7747(11) 0.081(4) Uani 0.525(10) 1 d . . P A 1
H26A H 1.013994 0.660216 0.810296 0.121 Uiso 0.525(10) 1 calc R U P A 1
H26B H 0.976465 0.630159 0.694913 0.121 Uiso 0.525(10) 1 calc R U P A 1
H26C H 0.978311 0.590413 0.807061 0.121 Uiso 0.525(10) 1 calc R U P A 1
C27 C 0.8883(6) 0.6671(6) 0.9198(8) 0.075(4) Uani 0.525(10) 1 d . . P A 1
H27A H 0.900432 0.627136 0.957568 0.112 Uiso 0.525(10) 1 calc R U P A 1
H27B H 0.834700 0.682646 0.937589 0.112 Uiso 0.525(10) 1 calc R U P A 1
H27C H 0.931228 0.697598 0.944715 0.112 Uiso 0.525(10) 1 calc R U P A 1
C28 C 0.8705(7) 0.7202(5) 0.7367(11) 0.094(5) Uani 0.525(10) 1 d . . P A 1
H28A H 0.913160 0.749997 0.765742 0.140 Uiso 0.525(10) 1 calc R U P A 1
H28B H 0.816258 0.735999 0.751091 0.140 Uiso 0.525(10) 1 calc R U P A 1
H28C H 0.872119 0.715320 0.656535 0.140 Uiso 0.525(10) 1 calc R U P A 1
C27A C 0.8558(6) 0.7137(5) 0.8563(12) 0.077(4) Uani 0.475(10) 1 d . . P A 2
H27D H 0.840385 0.699629 0.928219 0.116 Uiso 0.475(10) 1 calc R U P A 2
H27E H 0.807751 0.732371 0.813123 0.116 Uiso 0.475(10) 1 calc R U P A 2
H27F H 0.899908 0.744839 0.867942 0.116 Uiso 0.475(10) 1 calc R U P A 2
C28A C 0.9201(8) 0.6826(6) 0.6877(10) 0.086(5) Uani 0.475(10) 1 d . . P A 2
H28D H 0.962906 0.713872 0.708379 0.129 Uiso 0.475(10) 1 calc R U P A 2
H28E H 0.875345 0.701859 0.638859 0.129 Uiso 0.475(10) 1 calc R U P A 2
H28F H 0.943705 0.647874 0.648790 0.129 Uiso 0.475(10) 1 calc R U P A 2
C26A C 0.9506(7) 0.6230(5) 0.8690(13) 0.085(5) Uani 0.475(10) 1 d . . P A 2
H26D H 0.969669 0.586486 0.829920 0.127 Uiso 0.475(10) 1 calc R U P A 2
H26E H 0.926465 0.609101 0.935552 0.127 Uiso 0.475(10) 1 calc R U P A 2
H26F H 0.997245 0.650818 0.890470 0.127 Uiso 0.475(10) 1 calc R U P A 2
H40 H 0.437(2) 0.4768(15) 0.835(3) 0.033(9) 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 N10 1.862(3) . ?
Ni1 N40 1.937(3) . ?
Ni1 C2 1.907(3) . ?
Ni1 C1 1.921(3) . ?
S40 O41 1.438(2) . ?
S40 O40 1.444(2) . ?
S40 N40 1.595(3) . ?
S40 C40 1.773(4) . ?
N2 N4 1.352(3) . ?
N2 C23 1.427(4) . ?
N2 C2 1.369(4) . ?
N1 N3 1.348(3) . ?
N1 C1 1.371(4) . ?
N1 C14 1.419(4) . ?
N10 C13 1.376(4) . ?
N10 C24 1.386(4) . ?
N4 N6 1.325(4) . ?
N3 N5 1.320(4) . ?
N40 H40 0.86(4) . ?
N6 C4 1.352(4) . ?
N6 C12 1.469(4) . ?
N5 C3 1.353(4) . ?
N5 C11 1.467(4) . ?
C23 C24 1.393(4) . ?
C23 C22 1.389(4) . ?
C2 C4 1.401(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C3 1.499(4) . ?
C5 C7 1.545(4) . ?
C13 C14 1.395(4) . ?
C13 C18 1.411(4) . ?
C4 C6 1.487(4) . ?
C1 C3 1.398(4) . ?
C14 C15 1.389(4) . ?
C24 C19 1.416(4) . ?
C16 C15 1.409(5) . ?
C16 C17 1.387(5) . ?
C16 C25 1.533(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.406(5) . ?
C15 H15 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C9 1.516(5) . ?
C18 C19 1.449(4) . ?
C18 C17 1.400(5) . ?
C19 C20 1.394(5) . ?
C17 H17 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C9 1.528(4) . ?
C29 C21 1.545(4) . ?
C29 C32 1.525(5) . ?
C29 C31 1.532(5) . ?
C29 C30 1.525(6) . ?
C21 C20 1.383(5) . ?
C40 C41 1.398(5) . ?
C40 C45 1.386(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C20 H20 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C10 1.495(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.523(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.386(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C8 1.500(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C25 C26 1.535(10) . ?
C25 C27 1.545(10) . ?
C25 C28 1.509(11) . ?
C25 C27A 1.528(10) . ?
C25 C28A 1.541(12) . ?
C25 C26A 1.519(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.377(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.395(7) . ?
C43 C46 1.515(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?

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
N10 Ni1 N40 156.20(12) . . ?
N10 Ni1 C2 91.43(12) . . ?
N10 Ni1 C1 91.80(12) . . ?
C2 Ni1 N40 92.47(12) . . ?
C2 Ni1 C1 163.83(13) . . ?
C1 Ni1 N40 90.94(12) . . ?
O41 S40 O40 116.06(15) . . ?
O41 S40 N40 110.21(15) . . ?
O41 S40 C40 105.43(16) . . ?
O40 S40 N40 110.28(15) . . ?
O40 S40 C40 107.16(17) . . ?
N40 S40 C40 107.18(15) . . ?
N4 N2 C23 119.5(2) . . ?
N4 N2 C2 115.6(3) . . ?
C2 N2 C23 124.8(3) . . ?
N3 N1 C1 115.8(2) . . ?
N3 N1 C14 118.3(2) . . ?
C1 N1 C14 125.8(2) . . ?
C13 N10 Ni1 124.8(2) . . ?
C13 N10 C24 104.0(3) . . ?
C24 N10 Ni1 124.8(2) . . ?
N6 N4 N2 101.8(2) . . ?
N5 N3 N1 101.7(2) . . ?
Ni1 N40 H40 115(2) . . ?
S40 N40 Ni1 111.43(15) . . ?
S40 N40 H40 102(2) . . ?
N4 N6 C4 113.8(3) . . ?
N4 N6 C12 119.8(3) . . ?
C4 N6 C12 126.3(3) . . ?
N3 N5 C3 114.0(3) . . ?
N3 N5 C11 118.5(2) . . ?
C3 N5 C11 127.5(3) . . ?
C24 C23 N2 117.3(3) . . ?
C22 C23 N2 122.7(3) . . ?
C22 C23 C24 119.9(3) . . ?
N2 C2 Ni1 127.7(2) . . ?
N2 C2 C4 101.7(3) . . ?
C4 C2 Ni1 130.4(2) . . ?
H5A C5 H5B 108.0 . . ?
C3 C5 H5A 109.3 . . ?
C3 C5 H5B 109.3 . . ?
C3 C5 C7 111.6(3) . . ?
C7 C5 H5A 109.3 . . ?
C7 C5 H5B 109.3 . . ?
N10 C13 C14 128.0(3) . . ?
N10 C13 C18 113.3(3) . . ?
C14 C13 C18 118.6(3) . . ?
N6 C4 C2 107.1(3) . . ?
N6 C4 C6 121.2(3) . . ?
C2 C4 C6 131.6(3) . . ?
N1 C1 Ni1 126.1(2) . . ?
N1 C1 C3 101.5(2) . . ?
C3 C1 Ni1 132.3(2) . . ?
C13 C14 N1 118.1(3) . . ?
C15 C14 N1 121.8(3) . . ?
C15 C14 C13 120.1(3) . . ?
N10 C24 C23 128.3(3) . . ?
N10 C24 C19 112.7(3) . . ?
C23 C24 C19 118.8(3) . . ?
C15 C16 C25 120.0(3) . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 C25 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.5(3) . . ?
C21 C22 H22 119.3 . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
N5 C3 C5 120.4(3) . . ?
N5 C3 C1 107.1(3) . . ?
C1 C3 C5 132.4(3) . . ?
N5 C11 H11A 110.1 . . ?
N5 C11 H11B 110.1 . . ?
N5 C11 C9 108.1(3) . . ?
H11A C11 H11B 108.4 . . ?
C9 C11 H11A 110.1 . . ?
C9 C11 H11B 110.1 . . ?
C13 C18 C19 104.8(3) . . ?
C17 C18 C13 120.9(3) . . ?
C17 C18 C19 134.2(3) . . ?
C24 C19 C18 105.0(3) . . ?
C20 C19 C24 120.3(3) . . ?
C20 C19 C18 134.3(3) . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C5 C7 H7A 109.6 . . ?
C5 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C7 C5 110.4(3) . . ?
C9 C7 H7A 109.6 . . ?
C9 C7 H7B 109.6 . . ?
C32 C29 C21 109.7(3) . . ?
C32 C29 C31 108.4(3) . . ?
C32 C29 C30 108.4(3) . . ?
C31 C29 C21 110.1(3) . . ?
C30 C29 C21 112.0(3) . . ?
C30 C29 C31 108.1(3) . . ?
C22 C21 C29 119.6(3) . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 C29 121.9(3) . . ?
C41 C40 S40 119.3(3) . . ?
C45 C40 S40 120.7(3) . . ?
C45 C40 C41 119.9(4) . . ?
C11 C9 C7 110.1(3) . . ?
C11 C9 H9A 109.6 . . ?
C11 C9 H9B 109.6 . . ?
C7 C9 H9A 109.6 . . ?
C7 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
N6 C12 H12A 109.9 . . ?
N6 C12 H12B 109.9 . . ?
N6 C12 C10 109.1(3) . . ?
H12A C12 H12B 108.3 . . ?
C10 C12 H12A 109.9 . . ?
C10 C12 H12B 109.9 . . ?
C4 C6 H6A 109.0 . . ?
C4 C6 H6B 109.0 . . ?
C4 C6 C8 112.9(3) . . ?
H6A C6 H6B 107.8 . . ?
C8 C6 H6A 109.0 . . ?
C8 C6 H6B 109.0 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.5(4) . . ?
C42 C41 H41 120.2 . . ?
C40 C45 H45 120.2 . . ?
C44 C45 C40 119.5(4) . . ?
C44 C45 H45 120.2 . . ?
C12 C10 H10A 108.9 . . ?
C12 C10 H10B 108.9 . . ?
C12 C10 C8 113.2(3) . . ?
H10A C10 H10B 107.8 . . ?
C8 C10 H10A 108.9 . . ?
C8 C10 H10B 108.9 . . ?
C6 C8 H8A 109.3 . . ?
C6 C8 H8B 109.3 . . ?
C10 C8 C6 111.5(3) . . ?
C10 C8 H8A 109.3 . . ?
C10 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C16 C25 C26 112.9(4) . . ?
C16 C25 C27 109.2(4) . . ?
C16 C25 C28A 106.5(5) . . ?
C26 C25 C27 105.3(7) . . ?
C28 C25 C16 109.6(5) . . ?
C28 C25 C26 111.0(7) . . ?
C28 C25 C27 108.7(7) . . ?
C27A C25 C16 112.4(4) . . ?
C27A C25 C28A 108.1(8) . . ?
C26A C25 C16 108.9(5) . . ?
C26A C25 C27A 108.6(8) . . ?
C26A C25 C28A 112.4(8) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.3(4) . . ?
C43 C42 H42 119.3 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C45 C44 H44 119.5 . . ?
C45 C44 C43 121.0(4) . . ?
C43 C44 H44 119.5 . . ?
C42 C43 C44 118.7(4) . . ?
C42 C43 C46 121.1(5) . . ?
C44 C43 C46 120.2(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 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 N10 C13 C14 -20.6(5) . . . . ?
Ni1 N10 C13 C18 156.2(2) . . . . ?
Ni1 N10 C24 C23 20.1(4) . . . . ?
Ni1 N10 C24 C19 -155.1(2) . . . . ?
Ni1 C2 C4 N6 176.5(2) . . . . ?
Ni1 C2 C4 C6 -6.3(5) . . . . ?
Ni1 C1 C3 N5 -176.9(2) . . . . ?
Ni1 C1 C3 C5 -2.7(5) . . . . ?
S40 C40 C41 C42 -177.9(3) . . . . ?
S40 C40 C45 C44 177.1(3) . . . . ?
O41 S40 N40 Ni1 -81.57(18) . . . . ?
O41 S40 C40 C41 178.6(3) . . . . ?
O41 S40 C40 C45 1.6(3) . . . . ?
N2 N4 N6 C4 -0.4(3) . . . . ?
N2 N4 N6 C12 -176.2(3) . . . . ?
N2 C23 C24 N10 4.1(5) . . . . ?
N2 C23 C24 C19 179.0(3) . . . . ?
N2 C23 C22 C21 -177.3(3) . . . . ?
N2 C2 C4 N6 1.2(3) . . . . ?
N2 C2 C4 C6 178.5(3) . . . . ?
O40 S40 N40 Ni1 148.99(16) . . . . ?
O40 S40 C40 C41 -57.2(3) . . . . ?
O40 S40 C40 C45 125.8(3) . . . . ?
N1 N3 N5 C3 0.0(3) . . . . ?
N1 N3 N5 C11 178.7(3) . . . . ?
N1 C1 C3 N5 0.0(3) . . . . ?
N1 C1 C3 C5 174.2(3) . . . . ?
N1 C14 C15 C16 -179.0(3) . . . . ?
N10 C13 C14 N1 -1.6(5) . . . . ?
N10 C13 C14 C15 178.1(3) . . . . ?
N10 C13 C18 C19 -3.2(4) . . . . ?
N10 C13 C18 C17 -180.0(3) . . . . ?
N10 C24 C19 C18 0.4(4) . . . . ?
N10 C24 C19 C20 174.4(3) . . . . ?
N4 N2 C23 C24 165.9(3) . . . . ?
N4 N2 C23 C22 -16.5(4) . . . . ?
N4 N2 C2 Ni1 -177.1(2) . . . . ?
N4 N2 C2 C4 -1.6(3) . . . . ?
N4 N6 C4 C2 -0.5(4) . . . . ?
N4 N6 C4 C6 -178.1(3) . . . . ?
N4 N6 C12 C10 158.3(3) . . . . ?
N3 N1 C1 Ni1 177.2(2) . . . . ?
N3 N1 C1 C3 0.0(3) . . . . ?
N3 N1 C14 C13 -164.4(3) . . . . ?
N3 N1 C14 C15 15.9(4) . . . . ?
N3 N5 C3 C5 -175.0(3) . . . . ?
N3 N5 C3 C1 0.0(4) . . . . ?
N3 N5 C11 C9 157.0(3) . . . . ?
N40 Ni1 N10 C13 -71.6(4) . . . . ?
N40 Ni1 N10 C24 75.6(4) . . . . ?
N40 S40 C40 C41 61.2(3) . . . . ?
N40 S40 C40 C45 -115.9(3) . . . . ?
N6 C4 C6 C8 -8.0(5) . . . . ?
N6 C12 C10 C8 47.5(4) . . . . ?
N5 C11 C9 C7 51.9(3) . . . . ?
C23 N2 N4 N6 178.4(2) . . . . ?
C23 N2 C2 Ni1 6.1(4) . . . . ?
C23 N2 C2 C4 -178.5(3) . . . . ?
C23 C24 C19 C18 -175.2(3) . . . . ?
C23 C24 C19 C20 -1.2(5) . . . . ?
C23 C22 C21 C29 176.9(3) . . . . ?
C23 C22 C21 C20 -1.9(5) . . . . ?
C2 Ni1 N10 C13 -171.0(3) . . . . ?
C2 Ni1 N10 C24 -23.8(3) . . . . ?
C2 N2 N4 N6 1.4(3) . . . . ?
C2 N2 C23 C24 -17.4(4) . . . . ?
C2 N2 C23 C22 160.3(3) . . . . ?
C2 C4 C6 C8 175.1(3) . . . . ?
C5 C7 C9 C11 -64.6(4) . . . . ?
C13 N10 C24 C23 172.8(3) . . . . ?
C13 N10 C24 C19 -2.3(3) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C13 C18 C19 C24 1.6(3) . . . . ?
C13 C18 C19 C20 -171.1(4) . . . . ?
C13 C18 C17 C16 1.6(5) . . . . ?
C4 N6 C12 C10 -16.9(4) . . . . ?
C4 C6 C8 C10 37.8(4) . . . . ?
C1 Ni1 N10 C13 24.8(3) . . . . ?
C1 Ni1 N10 C24 172.1(3) . . . . ?
C1 N1 N3 N5 0.0(3) . . . . ?
C1 N1 C14 C13 11.6(5) . . . . ?
C1 N1 C14 C15 -168.1(3) . . . . ?
C14 N1 N3 N5 176.4(3) . . . . ?
C14 N1 C1 Ni1 1.1(4) . . . . ?
C14 N1 C1 C3 -176.1(3) . . . . ?
C14 C13 C18 C19 173.9(3) . . . . ?
C14 C13 C18 C17 -2.9(5) . . . . ?
C24 N10 C13 C14 -173.4(3) . . . . ?
C24 N10 C13 C18 3.4(4) . . . . ?
C24 C23 C22 C21 0.3(5) . . . . ?
C24 C19 C20 C21 -0.4(5) . . . . ?
C22 C23 C24 N10 -173.6(3) . . . . ?
C22 C23 C24 C19 1.3(4) . . . . ?
C22 C21 C20 C19 1.9(5) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
C15 C16 C25 C26 172.9(7) . . . . ?
C15 C16 C25 C27 56.2(7) . . . . ?
C15 C16 C25 C28 -62.9(8) . . . . ?
C15 C16 C25 C27A 1.0(8) . . . . ?
C15 C16 C25 C28A -117.1(7) . . . . ?
C15 C16 C25 C26A 121.4(7) . . . . ?
C3 N5 C11 C9 -24.5(4) . . . . ?
C3 C5 C7 C9 44.0(4) . . . . ?
C11 N5 C3 C5 6.5(5) . . . . ?
C11 N5 C3 C1 -178.5(3) . . . . ?
C18 C13 C14 N1 -178.3(3) . . . . ?
C18 C13 C14 C15 1.4(5) . . . . ?
C18 C19 C20 C21 171.4(3) . . . . ?
C19 C18 C17 C16 -174.1(4) . . . . ?
C17 C16 C15 C14 -2.6(5) . . . . ?
C17 C16 C25 C26 -7.7(8) . . . . ?
C17 C16 C25 C27 -124.4(6) . . . . ?
C17 C16 C25 C28 116.5(7) . . . . ?
C17 C16 C25 C27A -179.6(7) . . . . ?
C17 C16 C25 C28A 62.2(7) . . . . ?
C17 C16 C25 C26A -59.2(8) . . . . ?
C17 C18 C19 C24 177.7(4) . . . . ?
C17 C18 C19 C20 5.0(7) . . . . ?
C7 C5 C3 N5 -15.7(4) . . . . ?
C7 C5 C3 C1 170.7(3) . . . . ?
C29 C21 C20 C19 -176.8(3) . . . . ?
C40 S40 N40 Ni1 32.7(2) . . . . ?
C40 C41 C42 C43 0.3(6) . . . . ?
C40 C45 C44 C43 1.4(6) . . . . ?
C12 N6 C4 C2 174.9(3) . . . . ?
C12 N6 C4 C6 -2.7(5) . . . . ?
C12 C10 C8 C6 -60.0(4) . . . . ?
C41 C40 C45 C44 0.0(5) . . . . ?
C41 C42 C43 C44 1.1(6) . . . . ?
C41 C42 C43 C46 -180.0(4) . . . . ?
C45 C40 C41 C42 -0.8(5) . . . . ?
C45 C44 C43 C42 -1.9(6) . . . . ?
C45 C44 C43 C46 179.1(4) . . . . ?
C25 C16 C15 C14 176.8(3) . . . . ?
C25 C16 C17 C18 -178.2(3) . . . . ?
C32 C29 C21 C22 69.4(4) . . . . ?
C32 C29 C21 C20 -111.8(4) . . . . ?
C31 C29 C21 C22 -49.8(4) . . . . ?
C31 C29 C21 C20 129.0(4) . . . . ?
C30 C29 C21 C22 -170.2(3) . . . . ?
C30 C29 C21 C20 8.6(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 158 electrons were 
found in a volume of 870Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H6] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
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 0.000 0.000 -0.577 434.7 79.2 '2 C6H6'
2 0.000 0.500 0.223 434.7 79.2 '2 C6H6'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_327n_0m
_database_code_depnum_ccdc_archive 'CCDC 2295617'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2023-09-18 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_audit_creation_date             2023-09-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H55 N7 Ni, C6 H6, C5 H12'
_chemical_formula_sum            'C57 H73 N7 Ni'
_chemical_formula_weight         914.93
_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'
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'

_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                   10.2341(10)
_cell_length_b                   11.5523(14)
_cell_length_c                   41.346(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.430(3)
_cell_angle_gamma                90
_cell_volume                     4857.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9339
_cell_measurement_temperature    152.00
_cell_measurement_theta_max      24.480
_cell_measurement_theta_min      2.306
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0702 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.8437.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            73579
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.003
_diffrn_ambient_temperature      152.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7116
_reflns_number_total             8581
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         8581
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.069
_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)+(0.0669P)²+13.0758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C9 \\sim C11-C9A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.02
 C21-C29 \\sim C21-C29A
 with sigma of 0.02
 C29-C32 \\sim C29A-C32A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C29-C31 \\sim C29A-C31A
 with sigma of 0.02
 C21-C32 \\sim C21-C32A
 with sigma of 0.04
 C21-C30 \\sim C21-C30A
 with sigma of 0.04
 C21-C31 \\sim C21-C31A
 with sigma of 0.04
 C32-C30 \\sim C32A-C30A
 with sigma of 0.04
 C32-C31 \\sim C32A-C31A
 with sigma of 0.04
 C30-C31 \\sim C30A-C31A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C200) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Sof(H11C)=Sof(H11D)=Sof(H7BC)=Sof(H7BD)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(H7AA)=Sof(H7AB)=Sof(C9)=Sof(H9A)=Sof(H9B)=FVAR(1)
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C29A)=1-FVAR(2)
 Sof(C29)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C48(H48), C51(H51)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C10(H10A,H10B), C5(H5A,H5B), C12(H12A,H12B), C8(H8A,H8B),
 C11(H11A,H11B), C11(H11C,H11D), C7(H7AA,H7AB), C7(H7BC,H7BD), C9(H9A,H9B),
 C202(H20A,H20B), C203(H20C,H20D), C201(H20E,H20F), C9A(H9AA,H9AB)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C22(H22), C17(H17), C15(H15), C46(H46), C44(H44), C45(H45),
 C101(H101), C102(H102), C105(H105), C104(H104), C100(H100), C103(H103)
5.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C32(H32A,
 H32B,H32C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C200(H20G,H20H,H20I),
 C204(H20J,H20K,H20L), C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C32A(H32D,
 H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ni01 Ni 0.92884(4) 0.51468(4) 0.41119(2) 0.02654(15) Uani 1 1 d . . . . .
N1 N 1.1297(3) 0.5514(3) 0.46805(7) 0.0272(7) Uani 1 1 d . . . . .
N2 N 0.6451(3) 0.5597(3) 0.39171(7) 0.0273(7) Uani 1 1 d . . . . .
N10 N 0.8580(3) 0.6030(3) 0.44327(7) 0.0267(6) Uani 1 1 d . . . . .
N6 N 0.5771(3) 0.4471(3) 0.35462(7) 0.0291(7) Uani 1 1 d . . . . .
N5 N 1.2974(3) 0.4583(3) 0.46167(8) 0.0312(7) Uani 1 1 d . . . . .
N3 N 1.2485(3) 0.5245(3) 0.48335(7) 0.0310(7) Uani 1 1 d . . . . .
N4 N 0.5364(3) 0.5333(3) 0.37197(7) 0.0308(7) Uani 1 1 d . . . . .
C13 C 0.9251(3) 0.6518(3) 0.47082(8) 0.0267(8) Uani 1 1 d . . . . .
C42 C 1.1064(3) 0.4245(3) 0.31955(9) 0.0296(8) Uani 1 1 d . . . . .
C25 C 1.0910(4) 0.8492(3) 0.55532(9) 0.0297(8) Uani 1 1 d . . . . .
C19 C 0.7259(4) 0.7413(3) 0.46502(8) 0.0280(8) Uani 1 1 d . . . . .
C24 C 0.7378(4) 0.6578(3) 0.44023(8) 0.0275(8) Uani 1 1 d . . . . .
C20 C 0.6123(4) 0.8069(3) 0.46528(9) 0.0295(8) Uani 1 1 d . . . . .
H20 H 0.606840 0.863294 0.481806 0.035 Uiso 1 1 calc R U . . .
C16 C 1.0314(4) 0.7740(3) 0.52662(8) 0.0281(8) Uani 1 1 d . . . . .
C22 C 0.5185(4) 0.7082(3) 0.41696(9) 0.0299(8) Uani 1 1 d . . . . .
H22 H 0.447048 0.696186 0.400581 0.036 Uiso 1 1 calc R U . . .
C3 C 1.2155(4) 0.4428(3) 0.43397(9) 0.0286(8) Uani 1 1 d . . . . .
C14 C 1.0520(3) 0.6299(3) 0.48442(8) 0.0266(8) Uani 1 1 d . . . . .
C23 C 0.6323(4) 0.6443(3) 0.41620(8) 0.0275(8) Uani 1 1 d . . . . .
C43 C 1.1273(4) 0.3093(4) 0.30945(9) 0.0336(9) Uani 1 1 d . . . . .
C4 C 0.7049(4) 0.4198(3) 0.36245(9) 0.0283(8) Uani 1 1 d . . . . .
C21 C 0.5063(4) 0.7908(3) 0.44145(9) 0.0302(8) Uani 1 1 d D . . . .
C2 C 0.7561(4) 0.4961(3) 0.38733(8) 0.0271(8) Uani 1 1 d . . . . .
C41 C 1.0472(4) 0.4473(3) 0.34908(9) 0.0297(8) Uani 1 1 d . . . . .
C17 C 0.9026(4) 0.7963(3) 0.51291(8) 0.0284(8) Uani 1 1 d . . . . .
H17 H 0.851223 0.852741 0.522428 0.034 Uiso 1 1 calc R U . . .
C1 C 1.0993(4) 0.5041(3) 0.43717(8) 0.0279(8) Uani 1 1 d . . . . .
C29 C 0.3786(9) 0.8594(8) 0.4443(3) 0.036(4) Uani 0.656(9) 1 d D . P A 1
C18 C 0.8496(3) 0.7361(3) 0.48539(8) 0.0263(8) Uani 1 1 d . . . . .
C48 C 1.0873(4) 0.2063(4) 0.32856(10) 0.0383(9) Uani 1 1 d . . . . .
H48 H 1.046020 0.236328 0.347706 0.046 Uiso 1 1 calc R U . . .
C47 C 1.1439(4) 0.5184(4) 0.30052(9) 0.0347(9) Uani 1 1 d . . . . .
C6 C 0.7610(4) 0.3177(3) 0.34618(9) 0.0317(8) Uani 1 1 d . . . . .
H6A H 0.822742 0.275478 0.362161 0.038 Uiso 1 1 calc R U . . .
H6B H 0.810593 0.345039 0.328414 0.038 Uiso 1 1 calc R U . . .
C15 C 1.1040(4) 0.6894(3) 0.51227(8) 0.0284(8) Uani 1 1 d . . . . .
H15 H 1.190687 0.672163 0.521723 0.034 Uiso 1 1 calc R U . . .
C46 C 1.1993(4) 0.4950(4) 0.27196(10) 0.0421(10) Uani 1 1 d . . . . .
H46 H 1.222946 0.557485 0.258845 0.050 Uiso 1 1 calc R U . . .
C44 C 1.1854(4) 0.2916(4) 0.28086(10) 0.0401(10) Uani 1 1 d . . . . .
H44 H 1.201048 0.214791 0.274060 0.048 Uiso 1 1 calc R U . . .
C45 C 1.2206(4) 0.3829(4) 0.26235(10) 0.0451(11) Uani 1 1 d . . . . .
H45 H 1.259574 0.368823 0.242930 0.054 Uiso 1 1 calc R U . . .
C51 C 1.1283(4) 0.6413(4) 0.31211(10) 0.0387(9) Uani 1 1 d . . . . .
H51 H 1.054502 0.641559 0.326050 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5462(4) 0.3024(4) 0.31136(10) 0.0415(10) Uani 1 1 d . . . . .
H10A H 0.586171 0.342870 0.293791 0.050 Uiso 1 1 calc R U . . .
H10B H 0.480157 0.247142 0.301114 0.050 Uiso 1 1 calc R U . . .
C40 C 1.0008(4) 0.4660(3) 0.37445(9) 0.0298(8) Uani 1 1 d . . . . .
C27 C 1.2309(4) 0.8121(4) 0.56763(10) 0.0372(9) Uani 1 1 d . . . . .
H27A H 1.230821 0.730778 0.574371 0.056 Uiso 1 1 calc R U . . .
H27B H 1.264221 0.860363 0.586238 0.056 Uiso 1 1 calc R U . . .
H27C H 1.287449 0.821371 0.550183 0.056 Uiso 1 1 calc R U . . .
C5 C 1.2611(4) 0.3685(4) 0.40775(9) 0.0356(9) Uani 1 1 d . . . . .
H5A H 1.269914 0.417000 0.388370 0.043 Uiso 1 1 calc R U . . .
H5B H 1.193684 0.308766 0.401448 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4793(4) 0.3893(4) 0.33098(10) 0.0369(9) Uani 1 1 d . . . . .
H12A H 0.433642 0.447750 0.316274 0.044 Uiso 1 1 calc R U . . .
H12B H 0.412789 0.349841 0.342701 0.044 Uiso 1 1 calc R U . . .
C28 C 1.0951(4) 0.9755(3) 0.54404(10) 0.0411(10) Uani 1 1 d . . . . .
H28A H 1.148747 0.981213 0.525907 0.062 Uiso 1 1 calc R U . . .
H28B H 1.133563 1.023908 0.562118 0.062 Uiso 1 1 calc R U . . .
H28C H 1.005561 1.002068 0.536898 0.062 Uiso 1 1 calc R U . . .
C26 C 1.0070(4) 0.8403(4) 0.58372(9) 0.0372(9) Uani 1 1 d . . . . .
H26A H 0.917242 0.866024 0.576506 0.056 Uiso 1 1 calc R U . . .
H26B H 1.044959 0.889346 0.601700 0.056 Uiso 1 1 calc R U . . .
H26C H 1.005207 0.759701 0.591089 0.056 Uiso 1 1 calc R U . . .
C49 C 0.9850(5) 0.1314(4) 0.30838(12) 0.0507(11) Uani 1 1 d . . . . .
H49A H 1.026671 0.091210 0.291356 0.076 Uiso 1 1 calc R U . . .
H49B H 0.913833 0.180773 0.298309 0.076 Uiso 1 1 calc R U . . .
H49C H 0.949009 0.074455 0.322540 0.076 Uiso 1 1 calc R U . . .
C101 C 0.7874(5) 0.4797(4) 0.26177(12) 0.0532(12) Uani 1 1 d . . . . .
H101 H 0.866567 0.437772 0.260514 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6518(4) 0.2366(4) 0.33238(11) 0.0425(10) Uani 1 1 d . . . . .
H8A H 0.688802 0.175736 0.319217 0.051 Uiso 1 1 calc R U . . .
H8B H 0.612683 0.198444 0.350447 0.051 Uiso 1 1 calc R U . . .
C11 C 1.4271(4) 0.4047(4) 0.47061(10) 0.0389(10) Uani 1 1 d D . . . .
H11A H 1.441210 0.390846 0.494378 0.047 Uiso 0.672(12) 1 calc R U P B 1
H11B H 1.497566 0.456498 0.464625 0.047 Uiso 0.672(12) 1 calc R U P B 1
H11C H 1.419554 0.340693 0.486231 0.047 Uiso 0.328(12) 1 calc R U P B 2
H11D H 1.489504 0.462669 0.480998 0.047 Uiso 0.328(12) 1 calc R U P B 2
C50 C 1.2058(5) 0.1325(4) 0.34155(12) 0.0512(11) Uani 1 1 d . . . . .
H50A H 1.176252 0.067777 0.354231 0.077 Uiso 1 1 calc R U . . .
H50B H 1.268276 0.180053 0.355473 0.077 Uiso 1 1 calc R U . . .
H50C H 1.248655 0.102325 0.323256 0.077 Uiso 1 1 calc R U . . .
C7 C 1.3921(5) 0.3091(5) 0.41812(11) 0.0646(16) Uani 1 1 d D . . . .
H7AA H 1.390497 0.232587 0.407294 0.078 Uiso 0.672(12) 1 calc R U P B 1
H7AB H 1.462060 0.355232 0.409498 0.078 Uiso 0.672(12) 1 calc R U P B 1
H7BC H 1.372446 0.231755 0.426673 0.078 Uiso 0.328(12) 1 calc R U P B 2
H7BD H 1.435884 0.296331 0.398238 0.078 Uiso 0.328(12) 1 calc R U P B 2
C102 C 0.6846(6) 0.4683(5) 0.23778(13) 0.0609(14) Uani 1 1 d . . . . .
H102 H 0.692438 0.418265 0.219863 0.073 Uiso 1 1 calc R U . . .
C105 C 0.6612(6) 0.6128(5) 0.28972(13) 0.0621(14) Uani 1 1 d . . . . .
H105 H 0.653496 0.662081 0.307801 0.075 Uiso 1 1 calc R U . . .
C104 C 0.5581(5) 0.6019(5) 0.26539(14) 0.0632(14) Uani 1 1 d . . . . .
H104 H 0.479327 0.644467 0.266526 0.076 Uiso 1 1 calc R U . . .
C100 C 0.7756(5) 0.5516(4) 0.28755(12) 0.0536(12) Uani 1 1 d . . . . .
H100 H 0.847086 0.559503 0.304164 0.064 Uiso 1 1 calc R U . . .
C103 C 0.5694(5) 0.5294(5) 0.23955(14) 0.0646(15) Uani 1 1 d . . . . .
H103 H 0.498215 0.521225 0.222882 0.078 Uiso 1 1 calc R U . . .
C53 C 1.0934(6) 0.7277(4) 0.28468(13) 0.0618(14) Uani 1 1 d . . . . .
H53A H 1.166150 0.732834 0.271208 0.093 Uiso 1 1 calc R U . . .
H53B H 1.077946 0.803950 0.293915 0.093 Uiso 1 1 calc R U . . .
H53C H 1.013739 0.701926 0.271252 0.093 Uiso 1 1 calc R U . . .
C52 C 1.2521(5) 0.6793(5) 0.33342(13) 0.0582(13) Uani 1 1 d . . . . .
H52A H 1.268363 0.626889 0.352066 0.087 Uiso 1 1 calc R U . . .
H52B H 1.240346 0.758345 0.341210 0.087 Uiso 1 1 calc R U . . .
H52C H 1.327256 0.677168 0.320669 0.087 Uiso 1 1 calc R U . . .
C9 C 1.4302(6) 0.2911(6) 0.45246(15) 0.038(2) Uani 0.672(12) 1 d D . P B 1
H9A H 1.520004 0.258095 0.455781 0.045 Uiso 0.672(12) 1 calc R U P B 1
H9B H 1.369317 0.235373 0.461078 0.045 Uiso 0.672(12) 1 calc R U P B 1
C202 C -0.2756(7) 0.8886(6) 0.36424(17) 0.0883(19) Uani 1 1 d . U . . .
H20A H -0.297602 0.874861 0.386642 0.106 Uiso 1 1 calc R U . . .
H20B H -0.245636 0.969713 0.362869 0.106 Uiso 1 1 calc R U . . .
C203 C -0.3930(8) 0.8708(8) 0.3411(2) 0.109(2) Uani 1 1 d . U . . .
H20C H -0.419270 0.788398 0.341359 0.130 Uiso 1 1 calc R U . . .
H20D H -0.372783 0.890127 0.318915 0.130 Uiso 1 1 calc R U . . .
C32 C 0.3333(7) 0.8440(7) 0.47778(17) 0.052(2) Uani 0.656(9) 1 d D . P A 1
H32A H 0.247160 0.880668 0.478208 0.077 Uiso 0.656(9) 1 calc R U P A 1
H32B H 0.397001 0.880148 0.494185 0.077 Uiso 0.656(9) 1 calc R U P A 1
H32C H 0.326465 0.761262 0.482546 0.077 Uiso 0.656(9) 1 calc R U P A 1
C30 C 0.2656(8) 0.8210(8) 0.4188(2) 0.049(2) Uani 0.656(9) 1 d D . P A 1
H30A H 0.248703 0.738245 0.421479 0.073 Uiso 0.656(9) 1 calc R U P A 1
H30B H 0.290147 0.835285 0.396956 0.073 Uiso 0.656(9) 1 calc R U P A 1
H30C H 0.186122 0.865115 0.421893 0.073 Uiso 0.656(9) 1 calc R U P A 1
C201 C -0.1608(8) 0.8038(8) 0.3568(2) 0.114(3) Uani 1 1 d . U . . .
H20E H -0.191269 0.723052 0.358849 0.136 Uiso 1 1 calc R U . . .
H20F H -0.143007 0.815524 0.334030 0.136 Uiso 1 1 calc R U . . .
C31 C 0.4065(7) 0.9889(6) 0.4395(2) 0.054(2) Uani 0.656(9) 1 d D . P A 1
H31A H 0.326143 1.033570 0.441145 0.082 Uiso 0.656(9) 1 calc R U P A 1
H31B H 0.435776 1.000748 0.417976 0.082 Uiso 0.656(9) 1 calc R U P A 1
H31C H 0.475443 1.014757 0.456326 0.082 Uiso 0.656(9) 1 calc R U P A 1
C200 C -0.0416(9) 0.8184(9) 0.3775(2) 0.137(3) Uani 1 1 d . U . . .
H20G H 0.000139 0.891215 0.372142 0.206 Uiso 1 1 calc R U . . .
H20H H 0.017687 0.753684 0.374332 0.206 Uiso 1 1 calc R U . . .
H20I H -0.060119 0.820208 0.400218 0.206 Uiso 1 1 calc R U . . .
C204 C -0.5039(10) 0.9447(9) 0.3496(3) 0.143(4) Uani 1 1 d . U . . .
H20J H -0.581159 0.931651 0.333810 0.214 Uiso 1 1 calc R U . . .
H20K H -0.478220 1.026333 0.349202 0.214 Uiso 1 1 calc R U . . .
H20L H -0.525082 0.924492 0.371474 0.214 Uiso 1 1 calc R U . . .
C9A C 1.4768(11) 0.3580(12) 0.4394(3) 0.036(4) Uani 0.328(12) 1 d D . P B 2
H9AA H 1.517271 0.423193 0.428575 0.043 Uiso 0.328(12) 1 calc R U P B 2
H9AB H 1.547478 0.301251 0.445827 0.043 Uiso 0.328(12) 1 calc R U P B 2
C30A C 0.3767(14) 0.9443(12) 0.4083(3) 0.054(4) Uani 0.344(9) 1 d D . P A 2
H30D H 0.291858 0.984438 0.405124 0.081 Uiso 0.344(9) 1 calc R U P A 2
H30E H 0.387541 0.896891 0.389177 0.081 Uiso 0.344(9) 1 calc R U P A 2
H30F H 0.447814 1.001458 0.411458 0.081 Uiso 0.344(9) 1 calc R U P A 2
C31A C 0.3806(14) 0.9456(13) 0.4683(3) 0.055(5) Uani 0.344(9) 1 d D . P A 2
H31D H 0.452066 1.002137 0.468529 0.083 Uiso 0.344(9) 1 calc R U P A 2
H31E H 0.393144 0.898615 0.488144 0.083 Uiso 0.344(9) 1 calc R U P A 2
H31F H 0.296240 0.986252 0.467279 0.083 Uiso 0.344(9) 1 calc R U P A 2
C32A C 0.2634(15) 0.7873(15) 0.4371(6) 0.064(5) Uani 0.344(9) 1 d D . P A 2
H32D H 0.183704 0.833404 0.438301 0.095 Uiso 0.344(9) 1 calc R U P A 2
H32E H 0.274703 0.733168 0.455411 0.095 Uiso 0.344(9) 1 calc R U P A 2
H32F H 0.255237 0.743811 0.416578 0.095 Uiso 0.344(9) 1 calc R U P A 2
C29A C 0.3813(16) 0.8667(15) 0.4384(4) 0.028(7) Uani 0.344(9) 1 d D . P A 2


_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
Ni01 N10 1.881(3) . ?
Ni01 C2 1.938(4) . ?
Ni01 C1 1.947(4) . ?
Ni01 C40 1.849(4) . ?
N1 N3 1.342(4) . ?
N1 C14 1.426(4) . ?
N1 C1 1.391(5) . ?
N2 N4 1.340(4) . ?
N2 C23 1.424(4) . ?
N2 C2 1.382(5) . ?
N10 C13 1.383(5) . ?
N10 C24 1.377(5) . ?
N6 N4 1.322(4) . ?
N6 C4 1.350(5) . ?
N6 C12 1.478(5) . ?
N5 N3 1.319(4) . ?
N5 C3 1.353(5) . ?
N5 C11 1.474(5) . ?
C13 C14 1.380(5) . ?
C13 C18 1.419(5) . ?
C42 C43 1.419(5) . ?
C42 C41 1.446(5) . ?
C42 C47 1.418(6) . ?
C25 C16 1.540(5) . ?
C25 C27 1.526(5) . ?
C25 C28 1.534(5) . ?
C25 C26 1.534(5) . ?
C19 C24 1.422(5) . ?
C19 C20 1.389(5) . ?
C19 C18 1.441(5) . ?
C24 C23 1.391(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(5) . ?
C16 C17 1.399(5) . ?
C16 C15 1.399(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(5) . ?
C22 C21 1.406(5) . ?
C3 C1 1.404(5) . ?
C3 C5 1.498(5) . ?
C14 C15 1.395(5) . ?
C43 C48 1.510(6) . ?
C43 C44 1.397(5) . ?
C4 C2 1.410(5) . ?
C4 C6 1.503(5) . ?
C21 C29 1.544(9) . ?
C21 C29A 1.545(13) . ?
C41 C40 1.218(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(5) . ?
C29 C32 1.517(14) . ?
C29 C30 1.540(13) . ?
C29 C31 1.541(11) . ?
C48 H48 1.0000 . ?
C48 C49 1.531(6) . ?
C48 C50 1.530(6) . ?
C47 C46 1.393(6) . ?
C47 C51 1.512(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.519(5) . ?
C15 H15 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.379(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.375(6) . ?
C45 H45 0.9500 . ?
C51 H51 1.0000 . ?
C51 C53 1.523(6) . ?
C51 C52 1.525(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C12 1.503(5) . ?
C10 C8 1.513(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.524(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C101 H101 0.9500 . ?
C101 C102 1.369(7) . ?
C101 C100 1.368(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C9 1.513(7) . ?
C11 C9A 1.537(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C9 1.445(7) . ?
C7 C9A 1.294(11) . ?
C102 H102 0.9500 . ?
C102 C103 1.383(8) . ?
C105 H105 0.9500 . ?
C105 C104 1.380(7) . ?
C105 C100 1.379(7) . ?
C104 H104 0.9500 . ?
C104 C103 1.373(8) . ?
C100 H100 0.9500 . ?
C103 H103 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C202 H20A 0.9900 . ?
C202 H20B 0.9900 . ?
C202 C203 1.462(10) . ?
C202 C201 1.585(10) . ?
C203 H20C 0.9900 . ?
C203 H20D 0.9900 . ?
C203 C204 1.493(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C201 H20E 0.9900 . ?
C201 H20F 0.9900 . ?
C201 C200 1.419(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C200 H20G 0.9800 . ?
C200 H20H 0.9800 . ?
C200 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C204 H20K 0.9800 . ?
C204 H20L 0.9800 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C30A C29A 1.530(18) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C31A C29A 1.535(17) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C32A C29A 1.512(19) . ?

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
N10 Ni01 C2 91.00(13) . . ?
N10 Ni01 C1 92.13(13) . . ?
C2 Ni01 C1 169.69(15) . . ?
C40 Ni01 N10 164.72(15) . . ?
C40 Ni01 C2 88.42(15) . . ?
C40 Ni01 C1 91.12(15) . . ?
N3 N1 C14 116.6(3) . . ?
N3 N1 C1 116.1(3) . . ?
C1 N1 C14 127.3(3) . . ?
N4 N2 C23 117.0(3) . . ?
N4 N2 C2 116.0(3) . . ?
C2 N2 C23 126.9(3) . . ?
C13 N10 Ni01 127.4(2) . . ?
C24 N10 Ni01 126.6(2) . . ?
C24 N10 C13 104.1(3) . . ?
N4 N6 C4 113.7(3) . . ?
N4 N6 C12 117.9(3) . . ?
C4 N6 C12 128.3(3) . . ?
N3 N5 C3 113.9(3) . . ?
N3 N5 C11 118.2(3) . . ?
C3 N5 C11 127.7(3) . . ?
N5 N3 N1 101.9(3) . . ?
N6 N4 N2 102.2(3) . . ?
N10 C13 C18 112.7(3) . . ?
C14 C13 N10 128.2(3) . . ?
C14 C13 C18 119.0(3) . . ?
C43 C42 C41 120.7(3) . . ?
C47 C42 C43 119.7(3) . . ?
C47 C42 C41 119.6(3) . . ?
C27 C25 C16 112.0(3) . . ?
C27 C25 C28 108.2(3) . . ?
C27 C25 C26 108.1(3) . . ?
C28 C25 C16 108.9(3) . . ?
C28 C25 C26 109.5(3) . . ?
C26 C25 C16 110.1(3) . . ?
C24 C19 C18 104.6(3) . . ?
C20 C19 C24 121.0(3) . . ?
C20 C19 C18 134.4(3) . . ?
N10 C24 C19 113.2(3) . . ?
N10 C24 C23 128.8(3) . . ?
C23 C24 C19 118.0(3) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C17 C16 C25 118.8(3) . . ?
C17 C16 C15 118.5(3) . . ?
C15 C16 C25 122.5(3) . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.5(3) . . ?
C21 C22 H22 119.3 . . ?
N5 C3 C1 107.7(3) . . ?
N5 C3 C5 118.4(3) . . ?
C1 C3 C5 133.9(3) . . ?
C13 C14 N1 118.2(3) . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 N1 121.6(3) . . ?
C24 C23 N2 117.3(3) . . ?
C22 C23 N2 121.8(3) . . ?
C22 C23 C24 120.8(3) . . ?
C42 C43 C48 121.8(3) . . ?
C44 C43 C42 118.6(4) . . ?
C44 C43 C48 119.6(4) . . ?
N6 C4 C2 107.4(3) . . ?
N6 C4 C6 119.0(3) . . ?
C2 C4 C6 133.4(3) . . ?
C20 C21 C22 118.3(3) . . ?
C20 C21 C29 118.4(6) . . ?
C20 C21 C29A 123.6(8) . . ?
C22 C21 C29 123.2(6) . . ?
C22 C21 C29A 117.8(8) . . ?
N2 C2 Ni01 126.2(3) . . ?
N2 C2 C4 100.6(3) . . ?
C4 C2 Ni01 133.2(3) . . ?
C40 C41 C42 178.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
N1 C1 Ni01 125.2(3) . . ?
N1 C1 C3 100.4(3) . . ?
C3 C1 Ni01 134.1(3) . . ?
C32 C29 C21 111.0(8) . . ?
C32 C29 C30 107.9(8) . . ?
C32 C29 C31 108.2(9) . . ?
C30 C29 C21 112.1(8) . . ?
C30 C29 C31 109.1(9) . . ?
C31 C29 C21 108.5(7) . . ?
C13 C18 C19 105.4(3) . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 C19 133.9(3) . . ?
C43 C48 H48 107.7 . . ?
C43 C48 C49 111.6(3) . . ?
C43 C48 C50 111.9(4) . . ?
C49 C48 H48 107.7 . . ?
C50 C48 H48 107.7 . . ?
C50 C48 C49 110.1(4) . . ?
C42 C47 C51 119.9(3) . . ?
C46 C47 C42 118.9(4) . . ?
C46 C47 C51 121.2(4) . . ?
C4 C6 H6A 109.6 . . ?
C4 C6 H6B 109.6 . . ?
C4 C6 C8 110.5(3) . . ?
H6A C6 H6B 108.1 . . ?
C8 C6 H6A 109.6 . . ?
C8 C6 H6B 109.6 . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C47 C46 H46 119.4 . . ?
C45 C46 C47 121.3(4) . . ?
C45 C46 H46 119.4 . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.5(4) . . ?
C45 C44 H44 119.3 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0(4) . . ?
C44 C45 H45 120.0 . . ?
C47 C51 H51 107.4 . . ?
C47 C51 C53 113.8(4) . . ?
C47 C51 C52 110.1(3) . . ?
C53 C51 H51 107.4 . . ?
C53 C51 C52 110.6(4) . . ?
C52 C51 H51 107.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C10 H10A 109.3 . . ?
C12 C10 H10B 109.3 . . ?
C12 C10 C8 111.4(3) . . ?
C8 C10 H10A 109.3 . . ?
C8 C10 H10B 109.3 . . ?
C41 C40 Ni01 172.4(3) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 C5 H5A 109.0 . . ?
C3 C5 H5B 109.0 . . ?
C3 C5 C7 112.9(3) . . ?
H5A C5 H5B 107.8 . . ?
C7 C5 H5A 109.0 . . ?
C7 C5 H5B 109.0 . . ?
N6 C12 C10 110.1(3) . . ?
N6 C12 H12A 109.6 . . ?
N6 C12 H12B 109.6 . . ?
C10 C12 H12A 109.6 . . ?
C10 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C102 C101 H101 120.2 . . ?
C100 C101 H101 120.2 . . ?
C100 C101 C102 119.7(5) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C10 C8 C6 110.7(3) . . ?
C10 C8 H8A 109.5 . . ?
C10 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N5 C11 H11A 110.1 . . ?
N5 C11 H11B 110.1 . . ?
N5 C11 H11C 110.1 . . ?
N5 C11 H11D 110.1 . . ?
N5 C11 C9 108.0(4) . . ?
N5 C11 C9A 108.1(5) . . ?
H11A C11 H11B 108.4 . . ?
H11C C11 H11D 108.4 . . ?
C9 C11 H11A 110.1 . . ?
C9 C11 H11B 110.1 . . ?
C9A C11 H11C 110.1 . . ?
C9A C11 H11D 110.1 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C5 C7 H7AA 107.8 . . ?
C5 C7 H7AB 107.8 . . ?
C5 C7 H7BC 107.4 . . ?
C5 C7 H7BD 107.4 . . ?
H7AA C7 H7AB 107.1 . . ?
H7BC C7 H7BD 106.9 . . ?
C9 C7 C5 118.2(4) . . ?
C9 C7 H7AA 107.8 . . ?
C9 C7 H7AB 107.8 . . ?
C9A C7 C5 119.7(7) . . ?
C9A C7 H7BC 107.4 . . ?
C9A C7 H7BD 107.4 . . ?
C101 C102 H102 119.9 . . ?
C101 C102 C103 120.2(5) . . ?
C103 C102 H102 119.9 . . ?
C104 C105 H105 120.3 . . ?
C100 C105 H105 120.3 . . ?
C100 C105 C104 119.4(5) . . ?
C105 C104 H104 120.0 . . ?
C103 C104 C105 119.9(5) . . ?
C103 C104 H104 120.0 . . ?
C101 C100 C105 120.8(5) . . ?
C101 C100 H100 119.6 . . ?
C105 C100 H100 119.6 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0(5) . . ?
C104 C103 H103 120.0 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C11 C9 H9A 109.6 . . ?
C11 C9 H9B 109.6 . . ?
C7 C9 C11 110.1(5) . . ?
C7 C9 H9A 109.6 . . ?
C7 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
H20A C202 H20B 108.0 . . ?
C203 C202 H20A 109.4 . . ?
C203 C202 H20B 109.4 . . ?
C203 C202 C201 111.1(6) . . ?
C201 C202 H20A 109.4 . . ?
C201 C202 H20B 109.4 . . ?
C202 C203 H20C 109.5 . . ?
C202 C203 H20D 109.5 . . ?
C202 C203 C204 110.9(8) . . ?
H20C C203 H20D 108.0 . . ?
C204 C203 H20C 109.5 . . ?
C204 C203 H20D 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C202 C201 H20E 108.6 . . ?
C202 C201 H20F 108.6 . . ?
H20E C201 H20F 107.6 . . ?
C200 C201 C202 114.7(8) . . ?
C200 C201 H20E 108.6 . . ?
C200 C201 H20F 108.6 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C201 C200 H20G 109.5 . . ?
C201 C200 H20H 109.5 . . ?
C201 C200 H20I 109.5 . . ?
H20G C200 H20H 109.5 . . ?
H20G C200 H20I 109.5 . . ?
H20H C200 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
C203 C204 H20K 109.5 . . ?
C203 C204 H20L 109.5 . . ?
H20J C204 H20K 109.5 . . ?
H20J C204 H20L 109.5 . . ?
H20K C204 H20L 109.5 . . ?
C11 C9A H9AA 107.9 . . ?
C11 C9A H9AB 107.9 . . ?
C7 C9A C11 117.7(8) . . ?
C7 C9A H9AA 107.9 . . ?
C7 C9A H9AB 107.9 . . ?
H9AA C9A H9AB 107.2 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
C30A C29A C21 110.4(11) . . ?
C30A C29A C31A 107.7(13) . . ?
C31A C29A C21 110.5(11) . . ?
C32A C29A C21 108.0(12) . . ?
C32A C29A C30A 112.0(14) . . ?
C32A C29A C31A 108.3(14) . . ?

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
Ni01 N10 C13 C14 -13.4(5) . . . . ?
Ni01 N10 C13 C18 165.0(2) . . . . ?
Ni01 N10 C24 C19 -164.6(2) . . . . ?
Ni01 N10 C24 C23 13.4(6) . . . . ?
N1 C14 C15 C16 174.2(3) . . . . ?
N10 C13 C14 N1 3.1(6) . . . . ?
N10 C13 C14 C15 179.0(3) . . . . ?
N10 C13 C18 C19 -0.7(4) . . . . ?
N10 C13 C18 C17 -178.4(3) . . . . ?
N10 C24 C23 N2 2.7(6) . . . . ?
N10 C24 C23 C22 -179.4(4) . . . . ?
N6 C4 C2 Ni01 -179.3(3) . . . . ?
N6 C4 C2 N2 1.6(4) . . . . ?
N6 C4 C6 C8 -20.4(5) . . . . ?
N5 C3 C1 Ni01 -172.6(3) . . . . ?
N5 C3 C1 N1 0.5(4) . . . . ?
N5 C3 C5 C7 6.3(6) . . . . ?
N5 C11 C9 C7 52.0(6) . . . . ?
N5 C11 C9A C7 -39.8(13) . . . . ?
N3 N1 C14 C13 -174.5(3) . . . . ?
N3 N1 C14 C15 9.7(5) . . . . ?
N3 N1 C1 Ni01 173.3(2) . . . . ?
N3 N1 C1 C3 -0.6(4) . . . . ?
N3 N5 C3 C1 -0.3(4) . . . . ?
N3 N5 C3 C5 -179.7(3) . . . . ?
N3 N5 C11 C9 149.8(4) . . . . ?
N3 N5 C11 C9A -166.3(6) . . . . ?
N4 N2 C23 C24 169.1(3) . . . . ?
N4 N2 C23 C22 -8.7(5) . . . . ?
N4 N2 C2 Ni01 178.8(3) . . . . ?
N4 N2 C2 C4 -2.1(4) . . . . ?
N4 N6 C4 C2 -0.8(4) . . . . ?
N4 N6 C4 C6 175.7(3) . . . . ?
N4 N6 C12 C10 174.3(3) . . . . ?
C13 N10 C24 C19 0.3(4) . . . . ?
C13 N10 C24 C23 178.3(4) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C42 C43 C48 C49 118.8(4) . . . . ?
C42 C43 C48 C50 -117.4(4) . . . . ?
C42 C43 C44 C45 -1.0(6) . . . . ?
C42 C47 C46 C45 -1.3(6) . . . . ?
C42 C47 C51 C53 -146.1(4) . . . . ?
C42 C47 C51 C52 89.1(5) . . . . ?
C25 C16 C17 C18 175.0(3) . . . . ?
C25 C16 C15 C14 -173.9(3) . . . . ?
C19 C24 C23 N2 -179.4(3) . . . . ?
C19 C24 C23 C22 -1.5(5) . . . . ?
C19 C20 C21 C22 -1.2(5) . . . . ?
C19 C20 C21 C29 175.4(6) . . . . ?
C19 C20 C21 C29A -174.9(9) . . . . ?
C24 N10 C13 C14 -178.2(4) . . . . ?
C24 N10 C13 C18 0.3(4) . . . . ?
C24 C19 C20 C21 1.2(6) . . . . ?
C24 C19 C18 C13 0.9(4) . . . . ?
C24 C19 C18 C17 178.1(4) . . . . ?
C20 C19 C24 N10 178.4(3) . . . . ?
C20 C19 C24 C23 0.2(5) . . . . ?
C20 C19 C18 C13 -178.1(4) . . . . ?
C20 C19 C18 C17 -0.9(7) . . . . ?
C20 C21 C29 C32 -52.1(9) . . . . ?
C20 C21 C29 C30 -172.8(7) . . . . ?
C20 C21 C29 C31 66.7(10) . . . . ?
C20 C21 C29A C30A 108.9(12) . . . . ?
C20 C21 C29A C31A -10.0(17) . . . . ?
C20 C21 C29A C32A -128.4(12) . . . . ?
C16 C17 C18 C13 -0.2(5) . . . . ?
C16 C17 C18 C19 -177.0(4) . . . . ?
C22 C21 C29 C32 124.4(7) . . . . ?
C22 C21 C29 C30 3.7(11) . . . . ?
C22 C21 C29 C31 -116.8(8) . . . . ?
C22 C21 C29A C30A -64.8(15) . . . . ?
C22 C21 C29A C31A 176.2(10) . . . . ?
C22 C21 C29A C32A 57.9(15) . . . . ?
C3 N5 N3 N1 -0.1(4) . . . . ?
C3 N5 C11 C9 -25.8(6) . . . . ?
C3 N5 C11 C9A 18.0(8) . . . . ?
C3 C5 C7 C9 23.9(7) . . . . ?
C3 C5 C7 C9A -29.4(10) . . . . ?
C14 N1 N3 N5 -176.3(3) . . . . ?
C14 N1 C1 Ni01 -10.4(5) . . . . ?
C14 N1 C1 C3 175.7(3) . . . . ?
C14 C13 C18 C19 177.9(3) . . . . ?
C14 C13 C18 C17 0.2(5) . . . . ?
C23 N2 N4 N6 -174.4(3) . . . . ?
C23 N2 C2 Ni01 -5.6(5) . . . . ?
C23 N2 C2 C4 173.5(3) . . . . ?
C23 C22 C21 C20 -0.1(6) . . . . ?
C23 C22 C21 C29 -176.6(6) . . . . ?
C23 C22 C21 C29A 174.0(9) . . . . ?
C43 C42 C47 C46 0.7(5) . . . . ?
C43 C42 C47 C51 -176.8(3) . . . . ?
C43 C44 C45 C46 0.4(6) . . . . ?
C4 N6 N4 N2 -0.5(4) . . . . ?
C4 N6 C12 C10 -9.5(6) . . . . ?
C4 C6 C8 C10 51.5(5) . . . . ?
C21 C22 C23 N2 179.3(3) . . . . ?
C21 C22 C23 C24 1.5(6) . . . . ?
C2 Ni01 N10 C13 179.8(3) . . . . ?
C2 Ni01 N10 C24 -18.7(3) . . . . ?
C2 N2 N4 N6 1.7(4) . . . . ?
C2 N2 C23 C24 -6.5(5) . . . . ?
C2 N2 C23 C22 175.7(3) . . . . ?
C2 C4 C6 C8 154.9(4) . . . . ?
C41 C42 C43 C48 0.9(5) . . . . ?
C41 C42 C43 C44 -179.6(3) . . . . ?
C41 C42 C47 C46 -179.3(3) . . . . ?
C41 C42 C47 C51 3.2(5) . . . . ?
C17 C16 C15 C14 1.6(5) . . . . ?
C1 Ni01 N10 C13 9.7(3) . . . . ?
C1 Ni01 N10 C24 171.2(3) . . . . ?
C1 N1 N3 N5 0.4(4) . . . . ?
C1 N1 C14 C13 9.3(5) . . . . ?
C1 N1 C14 C15 -166.6(3) . . . . ?
C1 C3 C5 C7 -173.0(5) . . . . ?
C18 C13 C14 N1 -175.3(3) . . . . ?
C18 C13 C14 C15 0.6(5) . . . . ?
C18 C19 C24 N10 -0.8(4) . . . . ?
C18 C19 C24 C23 -179.0(3) . . . . ?
C18 C19 C20 C21 -179.9(4) . . . . ?
C48 C43 C44 C45 178.5(4) . . . . ?
C47 C42 C43 C48 -179.1(3) . . . . ?
C47 C42 C43 C44 0.4(5) . . . . ?
C47 C46 C45 C44 0.8(6) . . . . ?
C6 C4 C2 Ni01 5.0(7) . . . . ?
C6 C4 C2 N2 -174.1(4) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C46 C47 C51 C53 36.4(6) . . . . ?
C46 C47 C51 C52 -88.3(5) . . . . ?
C44 C43 C48 C49 -60.7(5) . . . . ?
C44 C43 C48 C50 63.1(5) . . . . ?
C51 C47 C46 C45 176.2(4) . . . . ?
C40 Ni01 N10 C13 -92.5(6) . . . . ?
C40 Ni01 N10 C24 69.0(6) . . . . ?
C27 C25 C16 C17 179.1(3) . . . . ?
C27 C25 C16 C15 -5.4(5) . . . . ?
C5 C3 C1 Ni01 6.7(7) . . . . ?
C5 C3 C1 N1 179.8(4) . . . . ?
C5 C7 C9 C11 -54.5(8) . . . . ?
C5 C7 C9A C11 47.9(14) . . . . ?
C12 N6 N4 N2 176.3(3) . . . . ?
C12 N6 C4 C2 -177.1(3) . . . . ?
C12 N6 C4 C6 -0.7(6) . . . . ?
C12 C10 C8 C6 -63.9(5) . . . . ?
C28 C25 C16 C17 -61.3(4) . . . . ?
C28 C25 C16 C15 114.2(4) . . . . ?
C26 C25 C16 C17 58.7(4) . . . . ?
C26 C25 C16 C15 -125.7(4) . . . . ?
C101 C102 C103 C104 0.1(8) . . . . ?
C8 C10 C12 N6 40.5(5) . . . . ?
C11 N5 N3 N1 -176.3(3) . . . . ?
C11 N5 C3 C1 175.5(4) . . . . ?
C11 N5 C3 C5 -3.9(6) . . . . ?
C102 C101 C100 C105 0.1(8) . . . . ?
C105 C104 C103 C102 -0.6(8) . . . . ?
C104 C105 C100 C101 -0.6(8) . . . . ?
C100 C101 C102 C103 0.1(8) . . . . ?
C100 C105 C104 C103 0.8(8) . . . . ?
C203 C202 C201 C200 177.8(8) . . . . ?
C201 C202 C203 C204 175.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_322n_0m
_database_code_depnum_ccdc_archive 'CCDC 2294782'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2023-09-13 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_audit_creation_date             2023-09-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H43 N7 Ni O2, C6 H6, 1[C6H6]'
_chemical_formula_sum            'C51 H55 N7 Ni O2'
_chemical_formula_weight         856.73
_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'
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'

_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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.1996(9)
_cell_length_b                   16.7302(8)
_cell_length_c                   17.9276(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.549(2)
_cell_angle_gamma                90
_cell_volume                     4346.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5610
_cell_measurement_temperature    155.00
_cell_measurement_theta_max      24.291
_cell_measurement_theta_min      2.383
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0967 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.9115.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44884
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.424
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      155.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3641
_reflns_number_total             4623
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.045
_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)+(0.0664P)²+4.0629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1379
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C28 \\sim C25-C28A
 with sigma of 0.02
 C25-C26 \\sim C25-C26A
 with sigma of 0.02
 C25-C27 \\sim C25-C27A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C28A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C11(H11A,H11B), C7(H7A,H7B), C9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C42(H42), C46(H46), C45(H45), C103(H103), C43(H43),
 C44(H44), C102(H102), C101(H101), C100(H100)
5.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28A(H28D,H28E,
 H28F), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ni01 Ni 0.36598(3) 0.500000 0.52488(3) 0.03395(16) Uani 1 2 d S T P . .
O40 O 0.2590(2) 0.500000 0.43563(16) 0.0455(7) Uani 1 2 d S T P . .
N1 N 0.42113(15) 0.66656(12) 0.57435(12) 0.0363(5) Uani 1 1 d . . . . .
O41 O 0.1755(2) 0.500000 0.51754(19) 0.0584(8) Uani 1 2 d S T P . .
N5 N 0.37071(16) 0.74134(12) 0.47921(13) 0.0421(5) Uani 1 1 d . . . . .
N10 N 0.4556(2) 0.500000 0.62186(17) 0.0349(7) Uani 1 2 d S T P . .
N3 N 0.42119(17) 0.74334(12) 0.55362(13) 0.0440(6) Uani 1 1 d . . . . .
C13 C 0.48329(18) 0.56509(14) 0.67052(14) 0.0349(5) Uani 1 1 d . . . . .
C40 C 0.1859(3) 0.500000 0.4531(2) 0.0381(8) Uani 1 2 d S T P . .
C3 C 0.33958(19) 0.66782(15) 0.45370(15) 0.0379(6) Uani 1 1 d . . . . .
C1 C 0.37274(17) 0.61512(15) 0.51691(14) 0.0358(6) Uani 1 1 d . . . . .
C14 C 0.46765(18) 0.64570(15) 0.65310(15) 0.0373(6) Uani 1 1 d . . . . .
C18 C 0.52909(18) 0.54297(15) 0.74876(15) 0.0378(6) Uani 1 1 d . . . . .
C15 C 0.49385(19) 0.70248(15) 0.71203(16) 0.0427(6) Uani 1 1 d . . . . .
H15 H 0.481566 0.757319 0.699398 0.051 Uiso 1 1 calc R U . . .
C17 C 0.55586(19) 0.60036(16) 0.80724(15) 0.0418(6) Uani 1 1 d . . . . .
H17 H 0.586559 0.584432 0.859482 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5382(2) 0.68062(16) 0.79011(16) 0.0443(7) Uani 1 1 d . . . . .
C41 C 0.0976(3) 0.500000 0.3819(3) 0.0492(10) Uani 1 2 d S T P . .
C5 C 0.2799(2) 0.65672(17) 0.37105(16) 0.0488(7) Uani 1 1 d . . . . .
H5A H 0.215859 0.646040 0.370983 0.059 Uiso 1 1 calc R U . . .
H5B H 0.301754 0.609404 0.348540 0.059 Uiso 1 1 calc R U . . .
C42 C 0.1018(3) 0.500000 0.3054(3) 0.0572(11) Uani 1 2 d S T P . .
H42 H 0.160195 0.500000 0.296361 0.069 Uiso 1 2 calc R U P . .
C25 C 0.5628(2) 0.74575(16) 0.85394(17) 0.0511(7) Uani 1 1 d D . . . .
C46 C 0.0111(3) 0.500000 0.3927(3) 0.0651(13) Uani 1 2 d S T P . .
H46 H 0.007166 0.500000 0.444623 0.078 Uiso 1 2 calc R U P . .
C45 C -0.0702(4) 0.500000 0.3306(4) 0.0691(14) Uani 1 2 d S T P . .
H45 H -0.128642 0.500000 0.339647 0.083 Uiso 1 2 calc R U P . .
C103 C 0.3268(4) 0.500000 0.7813(4) 0.0788(16) Uani 1 2 d S T P . .
H103 H 0.320302 0.499999 0.726856 0.095 Uiso 1 2 calc R U P . .
C11 C 0.3587(2) 0.81563(17) 0.43288(18) 0.0557(8) Uani 1 1 d . . . . .
H11A H 0.416617 0.828599 0.421090 0.067 Uiso 1 1 calc R U . . .
H11B H 0.344153 0.860401 0.463324 0.067 Uiso 1 1 calc R U . . .
C7 C 0.2802(3) 0.7279(2) 0.32034(19) 0.0630(9) Uani 1 1 d . . . . .
H7A H 0.334410 0.724061 0.300734 0.076 Uiso 1 1 calc R U . . .
H7B H 0.224243 0.725951 0.274457 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2830(3) 0.80549(19) 0.35921(19) 0.0687(10) Uani 1 1 d . . . . .
H9A H 0.223642 0.813369 0.370335 0.082 Uiso 1 1 calc R U . . .
H9B H 0.288277 0.848039 0.322416 0.082 Uiso 1 1 calc R U . . .
C43 C 0.0216(4) 0.500000 0.2418(3) 0.0724(15) Uani 1 2 d S T P . .
H43 H 0.025594 0.500000 0.189915 0.087 Uiso 1 2 calc R U P . .
C44 C -0.0635(4) 0.500000 0.2548(4) 0.0755(16) Uani 1 2 d S T P . .
H44 H -0.118139 0.500000 0.211491 0.091 Uiso 1 2 calc R U P . .
C28 C 0.6360(3) 0.8015(2) 0.8408(3) 0.0650(13) Uani 0.811(5) 1 d D . P A 1
H28A H 0.691107 0.770572 0.841950 0.097 Uiso 0.811(5) 1 calc R U P A 1
H28B H 0.652026 0.841988 0.882246 0.097 Uiso 0.811(5) 1 calc R U P A 1
H28C H 0.611834 0.827790 0.789890 0.097 Uiso 0.811(5) 1 calc R U P A 1
C102 C 0.3316(3) 0.5688(3) 0.8208(3) 0.0983(16) Uani 1 1 d . . . . .
H102 H 0.331602 0.618144 0.794543 0.118 Uiso 1 1 calc R U . . .
C26 C 0.6020(4) 0.7085(2) 0.9366(2) 0.0656(14) Uani 0.811(5) 1 d D . P A 1
H26A H 0.556164 0.672113 0.946506 0.098 Uiso 0.811(5) 1 calc R U P A 1
H26B H 0.616026 0.751040 0.976009 0.098 Uiso 0.811(5) 1 calc R U P A 1
H26C H 0.658458 0.678690 0.939599 0.098 Uiso 0.811(5) 1 calc R U P A 1
C27 C 0.4769(3) 0.7926(2) 0.8532(3) 0.0649(13) Uani 0.811(5) 1 d D . P A 1
H27A H 0.452113 0.819438 0.802622 0.097 Uiso 0.811(5) 1 calc R U P A 1
H27B H 0.492763 0.832622 0.895095 0.097 Uiso 0.811(5) 1 calc R U P A 1
H27C H 0.430398 0.755977 0.861515 0.097 Uiso 0.811(5) 1 calc R U P A 1
C101 C 0.3363(4) 0.5694(3) 0.8979(3) 0.124(2) Uani 1 1 d . . . . .
H101 H 0.337422 0.618891 0.924021 0.149 Uiso 1 1 calc R U . . .
C100 C 0.3395(7) 0.500000 0.9377(5) 0.141(4) Uani 1 2 d S T P . .
H100 H 0.343805 0.500000 0.991656 0.169 Uiso 1 2 calc R U P . .
C28A C 0.5490(14) 0.8311(8) 0.8155(9) 0.061(5) Uani 0.189(5) 1 d D U P A 2
H28D H 0.586218 0.835807 0.779598 0.091 Uiso 0.189(5) 1 calc R U P A 2
H28E H 0.568395 0.871861 0.856460 0.091 Uiso 0.189(5) 1 calc R U P A 2
H28F H 0.483721 0.838866 0.786490 0.091 Uiso 0.189(5) 1 calc R U P A 2
C26A C 0.6680(10) 0.7384(12) 0.8932(11) 0.069(6) Uani 0.189(5) 1 d D U P A 2
H26D H 0.683470 0.683048 0.909775 0.104 Uiso 0.189(5) 1 calc R U P A 2
H26E H 0.686822 0.773756 0.938839 0.104 Uiso 0.189(5) 1 calc R U P A 2
H26F H 0.700506 0.753866 0.855725 0.104 Uiso 0.189(5) 1 calc R U P A 2
C27A C 0.5025(14) 0.7309(12) 0.9035(10) 0.073(6) Uani 0.189(5) 1 d D U P A 2
H27D H 0.439275 0.747045 0.875214 0.110 Uiso 0.189(5) 1 calc R U P A 2
H27E H 0.524714 0.761954 0.951871 0.110 Uiso 0.189(5) 1 calc R U P A 2
H27F H 0.503624 0.673868 0.916140 0.110 Uiso 0.189(5) 1 calc R U P A 2


_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
Ni01 O40 1.906(3) . ?
Ni01 N10 1.857(3) . ?
Ni01 C1 1.936(2) 6_565 ?
Ni01 C1 1.936(2) . ?
O40 C40 1.243(5) . ?
N1 N3 1.337(3) . ?
N1 C1 1.373(3) . ?
N1 C14 1.419(3) . ?
O41 C40 1.212(5) . ?
N5 N3 1.324(3) . ?
N5 C3 1.347(3) . ?
N5 C11 1.475(3) . ?
N10 C13 1.379(3) 6_565 ?
N10 C13 1.379(3) . ?
C13 C14 1.388(3) . ?
C13 C18 1.414(3) . ?
C40 C41 1.549(6) . ?
C3 C1 1.404(3) . ?
C3 C5 1.497(4) . ?
C14 C15 1.387(4) . ?
C18 C18 1.438(5) 6_565 ?
C18 C17 1.389(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(4) . ?
C16 C25 1.542(4) . ?
C41 C42 1.391(7) . ?
C41 C46 1.386(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.499(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(7) . ?
C25 C28 1.522(5) . ?
C25 C26 1.552(5) . ?
C25 C27 1.520(5) . ?
C25 C28A 1.572(13) . ?
C25 C26A 1.545(15) . ?
C25 C27A 1.476(15) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.393(8) . ?
C103 H103 0.9500 . ?
C103 C102 1.343(6) 6_565 ?
C103 C102 1.343(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C9 1.476(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C9 1.468(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C44 1.383(8) . ?
C44 H44 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C102 H102 0.9500 . ?
C102 C101 1.361(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C101 H101 0.9500 . ?
C101 C100 1.356(7) . ?
C100 H100 0.9500 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?

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
O40 Ni01 C1 89.36(7) . . ?
O40 Ni01 C1 89.36(7) . 6_565 ?
N10 Ni01 O40 169.96(14) . . ?
N10 Ni01 C1 91.65(7) . . ?
N10 Ni01 C1 91.66(7) . 6_565 ?
C1 Ni01 C1 168.17(15) . 6_565 ?
C40 O40 Ni01 112.9(3) . . ?
N3 N1 C1 116.0(2) . . ?
N3 N1 C14 118.1(2) . . ?
C1 N1 C14 125.9(2) . . ?
N3 N5 C3 113.8(2) . . ?
N3 N5 C11 118.8(2) . . ?
C3 N5 C11 127.3(2) . . ?
C13 N10 Ni01 126.15(15) 6_565 . ?
C13 N10 Ni01 126.16(15) . . ?
C13 N10 C13 104.3(3) . 6_565 ?
N5 N3 N1 101.95(19) . . ?
N10 C13 C14 128.7(2) . . ?
N10 C13 C18 112.7(2) . . ?
C14 C13 C18 118.5(2) . . ?
O40 C40 C41 114.2(3) . . ?
O41 C40 O40 128.7(4) . . ?
O41 C40 C41 117.1(4) . . ?
N5 C3 C1 107.2(2) . . ?
N5 C3 C5 119.7(2) . . ?
C1 C3 C5 133.1(2) . . ?
N1 C1 Ni01 126.61(18) . . ?
N1 C1 C3 101.1(2) . . ?
C3 C1 Ni01 132.08(19) . . ?
C13 C14 N1 117.6(2) . . ?
C15 C14 N1 122.1(2) . . ?
C15 C14 C13 120.2(2) . . ?
C13 C18 C18 105.17(14) . 6_565 ?
C17 C18 C13 120.8(2) . . ?
C17 C18 C18 133.73(15) . 6_565 ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C15 C16 C25 119.4(2) . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 C25 122.2(2) . . ?
C42 C41 C40 121.8(4) . . ?
C46 C41 C40 120.5(4) . . ?
C46 C41 C42 117.7(4) . . ?
C3 C5 H5A 109.0 . . ?
C3 C5 H5B 109.0 . . ?
C3 C5 C7 112.9(2) . . ?
H5A C5 H5B 107.8 . . ?
C7 C5 H5A 109.0 . . ?
C7 C5 H5B 109.0 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.2(5) . . ?
C43 C42 H42 119.4 . . ?
C16 C25 C26 111.2(2) . . ?
C16 C25 C28A 110.3(6) . . ?
C16 C25 C26A 105.5(7) . . ?
C28 C25 C16 110.1(3) . . ?
C28 C25 C26 107.8(3) . . ?
C27 C25 C16 110.0(3) . . ?
C27 C25 C28 110.4(3) . . ?
C27 C25 C26 107.2(3) . . ?
C26A C25 C28A 104.8(11) . . ?
C27A C25 C16 105.8(7) . . ?
C27A C25 C28A 113.0(12) . . ?
C27A C25 C26A 117.2(11) . . ?
C41 C46 H46 118.7 . . ?
C41 C46 C45 122.6(5) . . ?
C45 C46 H46 118.7 . . ?
C46 C45 H45 120.9 . . ?
C46 C45 C44 118.2(5) . . ?
C44 C45 H45 120.9 . . ?
C102 C103 H103 121.0 6_565 . ?
C102 C103 H103 121.0 . . ?
C102 C103 C102 118.1(6) 6_565 . ?
N5 C11 H11A 109.7 . . ?
N5 C11 H11B 109.7 . . ?
N5 C11 C9 109.7(2) . . ?
H11A C11 H11B 108.2 . . ?
C9 C11 H11A 109.7 . . ?
C9 C11 H11B 109.7 . . ?
C5 C7 H7A 108.6 . . ?
C5 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C9 C7 C5 114.8(3) . . ?
C9 C7 H7A 108.6 . . ?
C9 C7 H7B 108.6 . . ?
C11 C9 H9A 108.4 . . ?
C11 C9 H9B 108.4 . . ?
C7 C9 C11 115.4(3) . . ?
C7 C9 H9A 108.4 . . ?
C7 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.5(6) . . ?
C44 C43 H43 120.2 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.7(5) . . ?
C43 C44 H44 119.6 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C103 C102 H102 119.4 . . ?
C103 C102 C101 121.3(5) . . ?
C101 C102 H102 119.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C102 C101 H101 119.6 . . ?
C100 C101 C102 120.8(6) . . ?
C100 C101 H101 119.6 . . ?
C101 C100 C101 117.7(8) . 6_565 ?
C101 C100 H100 121.1 6_565 . ?
C101 C100 H100 121.1 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 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
Ni01 O40 C40 O41 0.000(1) . . . . ?
Ni01 O40 C40 C41 180.000(1) . . . . ?
Ni01 N10 C13 C14 -15.5(5) . . . . ?
Ni01 N10 C13 C18 160.8(2) . . . . ?
O40 Ni01 N10 C13 77.9(3) . . . 6_565 ?
O40 Ni01 N10 C13 -77.9(3) . . . . ?
O40 C40 C41 C42 0.000(1) . . . . ?
O40 C40 C41 C46 180.000(1) . . . . ?
N1 C14 C15 C16 178.7(3) . . . . ?
O41 C40 C41 C42 180.000(1) . . . . ?
O41 C40 C41 C46 0.000(1) . . . . ?
N5 C3 C1 Ni01 -174.6(2) . . . . ?
N5 C3 C1 N1 0.2(3) . . . . ?
N5 C3 C5 C7 13.7(4) . . . . ?
N5 C11 C9 C7 -41.0(4) . . . . ?
N10 C13 C14 N1 -3.6(5) . . . . ?
N10 C13 C14 C15 173.9(3) . . . . ?
N10 C13 C18 C18 -0.5(3) . . . 6_565 ?
N10 C13 C18 C17 -175.2(3) . . . . ?
N3 N1 C1 Ni01 175.21(19) . . . . ?
N3 N1 C1 C3 0.0(3) . . . . ?
N3 N1 C14 C13 -167.4(2) . . . . ?
N3 N1 C14 C15 15.2(4) . . . . ?
N3 N5 C3 C1 -0.4(3) . . . . ?
N3 N5 C3 C5 178.8(3) . . . . ?
N3 N5 C11 C9 -166.0(3) . . . . ?
C13 N10 C13 C14 -175.48(19) 6_565 . . . ?
C13 N10 C13 C18 0.8(4) 6_565 . . . ?
C13 C14 C15 C16 1.3(4) . . . . ?
C13 C18 C17 C16 0.0(4) . . . . ?
C40 C41 C42 C43 180.000(1) . . . . ?
C40 C41 C46 C45 180.000(1) . . . . ?
C3 N5 N3 N1 0.3(3) . . . . ?
C3 N5 C11 C9 17.7(4) . . . . ?
C3 C5 C7 C9 -37.3(4) . . . . ?
C1 Ni01 N10 C13 17.8(3) . . . . ?
C1 Ni01 N10 C13 -173.6(3) 6_565 . . . ?
C1 Ni01 N10 C13 -17.8(3) 6_565 . . 6_565 ?
C1 Ni01 N10 C13 173.6(3) . . . 6_565 ?
C1 N1 N3 N5 -0.2(3) . . . . ?
C1 N1 C14 C13 14.9(4) . . . . ?
C1 N1 C14 C15 -162.6(3) . . . . ?
C1 C3 C5 C7 -167.4(3) . . . . ?
C14 N1 N3 N5 -178.2(2) . . . . ?
C14 N1 C1 Ni01 -7.0(4) . . . . ?
C14 N1 C1 C3 177.8(2) . . . . ?
C14 C13 C18 C18 176.2(2) . . . 6_565 ?
C14 C13 C18 C17 1.5(4) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C14 C15 C16 C25 -177.8(3) . . . . ?
C18 C13 C14 N1 -179.6(2) . . . . ?
C18 C13 C14 C15 -2.1(4) . . . . ?
C18 C18 C17 C16 -172.85(19) 6_565 . . . ?
C18 C17 C16 C15 -0.9(5) . . . . ?
C18 C17 C16 C25 177.2(3) . . . . ?
C15 C16 C25 C28 -66.4(4) . . . . ?
C15 C16 C25 C26 174.2(3) . . . . ?
C15 C16 C25 C27 55.5(4) . . . . ?
C15 C16 C25 C28A -10.8(9) . . . . ?
C15 C16 C25 C26A -123.4(9) . . . . ?
C15 C16 C25 C27A 111.7(10) . . . . ?
C17 C16 C25 C28 115.6(4) . . . . ?
C17 C16 C25 C26 -3.9(5) . . . . ?
C17 C16 C25 C27 -122.5(3) . . . . ?
C17 C16 C25 C28A 171.2(9) . . . . ?
C17 C16 C25 C26A 58.6(9) . . . . ?
C17 C16 C25 C27A -66.3(10) . . . . ?
C41 C42 C43 C44 0.000(1) . . . . ?
C41 C46 C45 C44 0.000(1) . . . . ?
C5 C3 C1 Ni01 6.4(5) . . . . ?
C5 C3 C1 N1 -178.8(3) . . . . ?
C5 C7 C9 C11 53.5(5) . . . . ?
C42 C41 C46 C45 0.000(1) . . . . ?
C42 C43 C44 C45 0.000(1) . . . . ?
C46 C41 C42 C43 0.000(1) . . . . ?
C46 C45 C44 C43 0.000(1) . . . . ?
C103 C102 C101 C100 2.2(11) . . . . ?
C11 N5 N3 N1 -176.4(2) . . . . ?
C11 N5 C3 C1 176.1(3) . . . . ?
C11 N5 C3 C5 -4.8(4) . . . . ?
C102 C103 C102 C101 -3.3(10) 6_565 . . . ?
C102 C101 C100 C101 -1.0(15) . . . 6_565 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 156 electrons were 
found in a volume of 620Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H6] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
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 0.000 0.500 0.000 309.8 78.0 '2 C6H6'
2 0.500 0.000 1.000 309.8 78.0 '2 C6H6'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_169n_0m
_database_code_depnum_ccdc_archive 'CCDC 2294579'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_audit_creation_date             2023-02-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H38 N8 Ni, 0.471(C7 H8), 0.487(C2 H3 N)'
_chemical_formula_sum            'C37.27 H43.23 N8.49 Ni'
_chemical_formula_weight         668.84
_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'
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'

_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                   12.5534(4)
_cell_length_b                   11.2678(4)
_cell_length_c                   23.8559(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.0500(10)
_cell_angle_gamma                90
_cell_volume                     3322.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9490
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      27.509
_cell_measurement_theta_min      2.505
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0930 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.8885.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1417
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            74517
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.497
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest, PhotonIII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6760
_reflns_number_total             7637
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7637
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+2.1050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0971
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N7-C1H
 1.14 with sigma of 0.02
 C1A-C1B
 1.51 with sigma of 0.02
 C1B-C1C = C1B-C1G = C1D-C1E
 1.39 with sigma of 0.02
 C1H-N7
 1.137 with sigma of 0.01
 C1C-C1D = C1E-C1F = C1F-C1G
 1.38 with sigma of 0.02
 C1H-C1I
 1.456 with sigma of 0.01
 C1I-N7
 2.593 with sigma of 0.02
 C1A-C1C = C1A-C1G
 2.52 with sigma of 0.04
 N7-C1I
 2.59 with sigma of 0.04
 C1B-C1D
 2.42 with sigma of 0.04
 C1B-C1F
 2.41 with sigma of 0.04
 C1C-C1E
 2.39 with sigma of 0.04
 C1D-C1F = C1E-C1G
 2.4 with sigma of 0.04
 C25-C27 \\sim C25-C27A
 with sigma of 0.02
 C25-C26 \\sim C25-C26A
 with sigma of 0.02
 C25-C28 \\sim C25-C28A
 with sigma of 0.02
 C6-C8 \\sim C6-C8A
 with sigma of 0.02
 C12-C10 \\sim C12-C10A
 with sigma of 0.02
 C10-C8 \\sim C10A-C8A
 with sigma of 0.02
 C6-C10 \\sim C6-C10A
 with sigma of 0.04
 C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1G \\sim C1G-C1B
 with sigma of 0.02
 C1B-C1F \\sim C1B-C1D \\sim C1G-C1E \\sim C1C-C1G \\sim C1D-C1F \\sim C1C-C1E
 with sigma of 0.04
 C12-C8 \\sim C12-C8A
 with sigma of 0.04
 C1A-C1G \\sim C1A-C1C
 with sigma of 0.04
3. Restrained planarity
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N7 \\sim C1H \\sim C1I: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1B \\sim C1A \\sim C1C \\sim C1G \\sim N7 \\sim C1H \\sim C1D \\sim C1F \\sim
C1I \\sim C1E: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.9A
Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N7, C1H, C1I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H6BC)=Sof(H6BD)=Sof(H12C)=Sof(H12D)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(C10A)=Sof(H10C)=Sof(H10D)=1-FVAR(1)
 Sof(H6AA)=Sof(H6AB)=Sof(H12A)=Sof(H12B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=FVAR(1)
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
 Sof(N7)=Sof(C1H)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(H1IC)=FVAR(3)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=
 Sof(H1D)=Sof(C1E)=Sof(H1E)=Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(H1G)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6AA,H6AB), C6(H6BC,H6BD), C12(H12A,H12B), C12(H12C,H12D), C9(H9A,H9B),
 C7(H7A,H7B), C5(H5A,H5B), C11(H11A,H11B), C10(H10A,H10B), C8(H8A,H8B),
 C8A(H8AA,H8AB), C10A(H10C,H10D)
7.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C17(H17), C22(H22), C15(H15), C1C(H1C), C1D(H1D), C1E(H1E),
 C1F(H1F), C1G(H1G)
7.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C27(H27A,H27B,
 H27C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F),
 C27A(H27D,H27E,H27F), C26A(H26D,H26E,H26F), C1A(H1AA,H1AB,H1AC), C1I(H1IA,H1IB,
 H1IC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.51270(2) 0.64757(2) 0.61293(2) 0.02041(7) Uani 1 1 d . . . . .
N2 N 0.43583(11) 0.66562(11) 0.48819(6) 0.0211(3) Uani 1 1 d . . . . .
N10 N 0.42130(10) 0.52009(11) 0.58756(6) 0.0210(3) Uani 1 1 d . . . . .
N1 N 0.50907(10) 0.47862(12) 0.70741(5) 0.0214(3) Uani 1 1 d . . . . .
N6 N 0.52432(10) 0.79683(12) 0.45602(6) 0.0226(3) Uani 1 1 d . . . . .
N4 N 0.44646(11) 0.71924(12) 0.43927(6) 0.0238(3) Uani 1 1 d . . . . .
N3 N 0.55340(11) 0.44262(12) 0.75983(6) 0.0252(3) Uani 1 1 d . . . . .
N5 N 0.62782(11) 0.52456(12) 0.77557(6) 0.0238(3) Uani 1 1 d . . . . .
C1 C 0.55241(12) 0.58017(14) 0.68824(7) 0.0213(3) Uani 1 1 d . . . . .
C23 C 0.35617(12) 0.57519(14) 0.48612(7) 0.0217(3) Uani 1 1 d . . . . .
N40 N 0.56172(15) 0.89051(15) 0.65993(7) 0.0405(4) Uani 1 1 d . . . . .
C13 C 0.37996(12) 0.44084(14) 0.62198(7) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.50383(12) 0.70646(13) 0.53632(7) 0.0218(3) Uani 1 1 d . . . . .
C24 C 0.35373(12) 0.51086(13) 0.53567(7) 0.0210(3) Uani 1 1 d . . . . .
C19 C 0.26933(13) 0.42746(14) 0.53618(7) 0.0230(3) Uani 1 1 d . . . . .
C4 C 0.56297(12) 0.79321(14) 0.51283(7) 0.0221(3) Uani 1 1 d . . . . .
C14 C 0.41774(12) 0.41458(14) 0.67901(7) 0.0222(3) Uani 1 1 d . . . . .
C20 C 0.19190(13) 0.40794(14) 0.48783(7) 0.0249(3) Uani 1 1 d . . . . .
H20 H 0.135315 0.352506 0.489011 0.030 Uiso 1 1 calc R U . . .
C18 C 0.28601(13) 0.38177(14) 0.59365(7) 0.0230(3) Uani 1 1 d . . . . .
C17 C 0.23132(13) 0.30090(15) 0.62264(7) 0.0270(3) Uani 1 1 d . . . . .
H17 H 0.167364 0.263538 0.603493 0.032 Uiso 1 1 calc R U . . .
C3 C 0.63228(12) 0.60877(14) 0.73538(7) 0.0223(3) Uani 1 1 d . . . . .
C21 C 0.19691(13) 0.46963(14) 0.43740(7) 0.0245(3) Uani 1 1 d . . . . .
C22 C 0.28017(13) 0.55311(14) 0.43745(7) 0.0243(3) Uani 1 1 d . . . . .
H22 H 0.284600 0.595386 0.403480 0.029 Uiso 1 1 calc R U . . .
C6 C 0.65463(14) 0.87285(15) 0.53769(8) 0.0279(3) Uani 1 1 d D . . . .
H6AA H 0.705921 0.828456 0.566401 0.033 Uiso 0.766(6) 1 calc R U P A 1
H6AB H 0.626312 0.940609 0.557056 0.033 Uiso 0.766(6) 1 calc R U P A 1
H6BC H 0.723255 0.827614 0.542892 0.033 Uiso 0.234(6) 1 calc R U P A 2
H6BD H 0.643486 0.901128 0.575530 0.033 Uiso 0.234(6) 1 calc R U P A 2
C40 C 0.55479(15) 0.79604(15) 0.64172(7) 0.0306(4) Uani 1 1 d . . . . .
C12 C 0.55888(14) 0.87494(15) 0.41288(7) 0.0271(3) Uani 1 1 d D . . . .
H12A H 0.494766 0.911709 0.389184 0.032 Uiso 0.766(6) 1 calc R U P A 1
H12B H 0.597547 0.827883 0.387672 0.032 Uiso 0.766(6) 1 calc R U P A 1
H12C H 0.502151 0.934981 0.400325 0.032 Uiso 0.234(6) 1 calc R U P A 2
H12D H 0.568786 0.827325 0.379287 0.032 Uiso 0.234(6) 1 calc R U P A 2
C15 C 0.36430(14) 0.33233(15) 0.70711(7) 0.0272(3) Uani 1 1 d . . . . .
H15 H 0.391854 0.314448 0.745843 0.033 Uiso 1 1 calc R U . . .
C29 C 0.10853(14) 0.44946(16) 0.38508(7) 0.0283(3) Uani 1 1 d . . . . .
C9 C 0.74371(16) 0.63588(17) 0.84928(8) 0.0341(4) Uani 1 1 d . . . . .
H9A H 0.798600 0.628539 0.884346 0.041 Uiso 1 1 calc R U . . .
H9B H 0.686592 0.690841 0.857162 0.041 Uiso 1 1 calc R U . . .
C7 C 0.79629(15) 0.68530(18) 0.80120(8) 0.0356(4) Uani 1 1 d . . . . .
H7A H 0.849830 0.627627 0.791606 0.043 Uiso 1 1 calc R U . . .
H7B H 0.834942 0.759823 0.813817 0.043 Uiso 1 1 calc R U . . .
C5 C 0.71040(14) 0.70974(15) 0.74818(7) 0.0277(3) Uani 1 1 d . . . . .
H5A H 0.670215 0.782843 0.754318 0.033 Uiso 1 1 calc R U . . .
H5B H 0.746684 0.723212 0.715065 0.033 Uiso 1 1 calc R U . . .
C16 C 0.27038(14) 0.27472(16) 0.67975(7) 0.0294(4) Uani 1 1 d . . . . .
C11 C 0.69474(15) 0.51510(16) 0.83259(7) 0.0315(4) Uani 1 1 d . . . . .
H11A H 0.752838 0.455861 0.832170 0.038 Uiso 1 1 calc R U . . .
H11B H 0.649713 0.489068 0.860493 0.038 Uiso 1 1 calc R U . . .
C31 C 0.13233(17) 0.51542(18) 0.33246(8) 0.0375(4) Uani 1 1 d . . . . .
H31A H 0.130346 0.601186 0.339025 0.056 Uiso 1 1 calc R U . . .
H31B H 0.077705 0.494393 0.299379 0.056 Uiso 1 1 calc R U . . .
H31C H 0.204175 0.492866 0.325330 0.056 Uiso 1 1 calc R U . . .
C30 C 0.00054(15) 0.4952(2) 0.39857(9) 0.0422(5) Uani 1 1 d . . . . .
H30A H -0.017500 0.451660 0.431225 0.063 Uiso 1 1 calc R U . . .
H30B H -0.056632 0.483105 0.365434 0.063 Uiso 1 1 calc R U . . .
H30C H 0.006839 0.580005 0.407648 0.063 Uiso 1 1 calc R U . . .
C32 C 0.09914(18) 0.31661(18) 0.37098(9) 0.0409(5) Uani 1 1 d . . . . .
H32A H 0.168808 0.287145 0.363561 0.061 Uiso 1 1 calc R U . . .
H32B H 0.043572 0.304459 0.337143 0.061 Uiso 1 1 calc R U . . .
H32C H 0.079050 0.273369 0.403223 0.061 Uiso 1 1 calc R U . . .
C25 C 0.21187(17) 0.1871(2) 0.71340(9) 0.0424(5) Uani 1 1 d D . . . .
C10 C 0.6330(3) 0.9709(3) 0.44255(16) 0.0330(8) Uani 0.766(6) 1 d D . P A 1
H10A H 0.589093 1.032570 0.457385 0.040 Uiso 0.766(6) 1 calc R U P A 1
H10B H 0.672391 1.008824 0.414809 0.040 Uiso 0.766(6) 1 calc R U P A 1
C8 C 0.7138(2) 0.9192(2) 0.49142(10) 0.0318(7) Uani 0.766(6) 1 d D . P A 1
H8A H 0.766304 0.981167 0.507482 0.038 Uiso 0.766(6) 1 calc R U P A 1
H8B H 0.754344 0.853641 0.477194 0.038 Uiso 0.766(6) 1 calc R U P A 1
C27 C 0.2915(4) 0.0996(4) 0.7441(3) 0.0813(18) Uani 0.713(8) 1 d D U P B 1
H27A H 0.254446 0.046361 0.766931 0.122 Uiso 0.713(8) 1 calc R U P B 1
H27B H 0.349107 0.142286 0.769166 0.122 Uiso 0.713(8) 1 calc R U P B 1
H27C H 0.322879 0.053082 0.716357 0.122 Uiso 0.713(8) 1 calc R U P B 1
C26 C 0.1173(6) 0.1293(7) 0.6778(2) 0.111(3) Uani 0.713(8) 1 d D U P B 1
H26A H 0.141320 0.085162 0.646861 0.166 Uiso 0.713(8) 1 calc R U P B 1
H26B H 0.064888 0.190046 0.661698 0.166 Uiso 0.713(8) 1 calc R U P B 1
H26C H 0.083286 0.074614 0.701291 0.166 Uiso 0.713(8) 1 calc R U P B 1
C28 C 0.1629(6) 0.2598(5) 0.7585(3) 0.103(3) Uani 0.713(8) 1 d D U P B 1
H28A H 0.108497 0.315172 0.739004 0.154 Uiso 0.713(8) 1 calc R U P B 1
H28B H 0.220557 0.304469 0.782510 0.154 Uiso 0.713(8) 1 calc R U P B 1
H28C H 0.128971 0.205559 0.782202 0.154 Uiso 0.713(8) 1 calc R U P B 1
C8A C 0.6628(7) 0.9824(7) 0.4979(3) 0.033(2) Uani 0.234(6) 1 d D . P A 2
H8AA H 0.599506 1.035010 0.497408 0.039 Uiso 0.234(6) 1 calc R U P A 2
H8AB H 0.729069 1.028419 0.512347 0.039 Uiso 0.234(6) 1 calc R U P A 2
C10A C 0.6662(9) 0.9379(11) 0.4377(5) 0.033(3) Uani 0.234(6) 1 d D . P A 2
H10C H 0.727270 0.881914 0.438707 0.039 Uiso 0.234(6) 1 calc R U P A 2
H10D H 0.677887 1.005695 0.413109 0.039 Uiso 0.234(6) 1 calc R U P A 2
C28A C 0.0987(8) 0.2371(9) 0.7132(5) 0.068(3) Uani 0.287(8) 1 d D U P B 2
H28D H 0.056209 0.231747 0.674740 0.101 Uiso 0.287(8) 1 calc R U P B 2
H28E H 0.104263 0.320337 0.725298 0.101 Uiso 0.287(8) 1 calc R U P B 2
H28F H 0.062967 0.191274 0.739567 0.101 Uiso 0.287(8) 1 calc R U P B 2
C27A C 0.2618(13) 0.1739(18) 0.7742(5) 0.105(7) Uani 0.287(8) 1 d D U P B 2
H27D H 0.217815 0.119914 0.792980 0.157 Uiso 0.287(8) 1 calc R U P B 2
H27E H 0.265567 0.251589 0.792901 0.157 Uiso 0.287(8) 1 calc R U P B 2
H27F H 0.334909 0.141341 0.776962 0.157 Uiso 0.287(8) 1 calc R U P B 2
C26A C 0.1925(11) 0.0681(7) 0.6784(4) 0.058(3) Uani 0.287(8) 1 d D U P B 2
H26D H 0.145816 0.015552 0.696128 0.088 Uiso 0.287(8) 1 calc R U P B 2
H26E H 0.262055 0.028934 0.677945 0.088 Uiso 0.287(8) 1 calc R U P B 2
H26F H 0.157590 0.085866 0.639244 0.088 Uiso 0.287(8) 1 calc R U P B 2
C1A C 0.7758(11) 1.2666(14) 0.4038(5) 0.081(3) Uani 0.471(4) 1 d D U P C -1
H1AA H 0.792682 1.351440 0.407468 0.121 Uiso 0.471(4) 1 calc R U P C -1
H1AB H 0.703447 1.252475 0.412592 0.121 Uiso 0.471(4) 1 calc R U P C -1
H1AC H 0.777867 1.240695 0.364815 0.121 Uiso 0.471(4) 1 calc R U P C -1
C1B C 0.8592(4) 1.1965(5) 0.4454(3) 0.0561(13) Uani 0.471(4) 1 d D U P C -1
C1C C 0.9149(4) 1.1054(4) 0.4259(2) 0.0556(13) Uani 0.471(4) 1 d D U P C -1
H1C H 0.904671 1.090572 0.386151 0.067 Uiso 0.471(4) 1 calc R U P C -1
C1D C 0.9853(5) 1.0345(5) 0.4620(2) 0.0632(15) Uani 0.471(4) 1 d D U P C -1
H1D H 1.021076 0.969993 0.447634 0.076 Uiso 0.471(4) 1 calc R U P C -1
C1E C 1.0027(5) 1.0593(6) 0.5197(3) 0.0712(16) Uani 0.471(4) 1 d D U P C -1
H1E H 1.050809 1.011561 0.545488 0.085 Uiso 0.471(4) 1 calc R U P C -1
C1F C 0.9502(5) 1.1530(6) 0.5393(3) 0.0697(16) Uani 0.471(4) 1 d D U P C -1
H1F H 0.963665 1.171971 0.578748 0.084 Uiso 0.471(4) 1 calc R U P C -1
C1G C 0.8769(5) 1.2206(7) 0.5014(3) 0.0581(16) Uani 0.471(4) 1 d D U P C -1
H1G H 0.839240 1.284212 0.515389 0.070 Uiso 0.471(4) 1 calc R U P C -1
N7 N 0.7936(7) 1.2609(10) 0.4235(4) 0.074(2) Uani 0.487(6) 1 d D U P D -2
C1H C 0.8429(7) 1.2430(7) 0.4702(4) 0.0784(19) Uani 0.487(6) 1 d D U P D -2
C1I C 0.9068(9) 1.2305(9) 0.5211(4) 0.089(3) Uani 0.487(6) 1 d D U P D -2
H1IA H 0.973083 1.188614 0.516412 0.133 Uiso 0.487(6) 1 calc R U P D -2
H1IB H 0.868608 1.184705 0.546395 0.133 Uiso 0.487(6) 1 calc R U P D -2
H1IC H 0.925346 1.308926 0.537701 0.133 Uiso 0.487(6) 1 calc R U P D -2


_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 N10 1.8718(13) . ?
Ni1 C1 1.9340(15) . ?
Ni1 C2 1.9290(16) . ?
Ni1 C40 1.8501(18) . ?
N2 N4 1.3414(18) . ?
N2 C23 1.423(2) . ?
N2 C2 1.384(2) . ?
N10 C13 1.375(2) . ?
N10 C24 1.377(2) . ?
N1 N3 1.3397(18) . ?
N1 C1 1.379(2) . ?
N1 C14 1.422(2) . ?
N6 N4 1.3202(19) . ?
N6 C4 1.358(2) . ?
N6 C12 1.476(2) . ?
N3 N5 1.3205(19) . ?
N5 C3 1.357(2) . ?
N5 C11 1.473(2) . ?
C1 C3 1.407(2) . ?
C23 C24 1.391(2) . ?
C23 C22 1.391(2) . ?
N40 C40 1.147(2) . ?
C13 C14 1.392(2) . ?
C13 C18 1.419(2) . ?
C2 C4 1.402(2) . ?
C24 C19 1.418(2) . ?
C19 C20 1.390(2) . ?
C19 C18 1.445(2) . ?
C4 C6 1.498(2) . ?
C14 C15 1.384(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(2) . ?
C18 C17 1.395(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.397(2) . ?
C3 C5 1.498(2) . ?
C21 C22 1.406(2) . ?
C21 C29 1.535(2) . ?
C22 H22 0.9500 . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 C8 1.526(3) . ?
C6 C8A 1.572(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C10 1.518(4) . ?
C12 C10A 1.547(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(2) . ?
C29 C31 1.533(3) . ?
C29 C30 1.536(3) . ?
C29 C32 1.534(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C7 1.525(3) . ?
C9 C11 1.518(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C5 1.537(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C16 C25 1.538(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C25 C27 1.501(5) . ?
C25 C26 1.484(5) . ?
C25 C28 1.561(5) . ?
C25 C28A 1.528(10) . ?
C25 C27A 1.484(9) . ?
C25 C26A 1.576(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C8 1.522(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C10A 1.527(11) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.530(11) . ?
C1B C1C 1.368(6) . ?
C1B C1G 1.344(8) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.376(7) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.383(7) . ?
C1E H1E 0.9500 . ?
C1E C1F 1.370(7) . ?
C1F H1F 0.9500 . ?
C1F C1G 1.399(8) . ?
C1G H1G 0.9500 . ?
N7 C1H 1.194(7) . ?
C1H C1I 1.340(7) . ?
C1I H1IA 0.9800 . ?
C1I H1IB 0.9800 . ?
C1I H1IC 0.9800 . ?

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
N10 Ni1 C1 92.47(6) . . ?
N10 Ni1 C2 91.55(6) . . ?
C2 Ni1 C1 167.96(6) . . ?
C40 Ni1 N10 158.93(7) . . ?
C40 Ni1 C1 89.98(7) . . ?
C40 Ni1 C2 90.35(7) . . ?
N4 N2 C23 117.94(13) . . ?
N4 N2 C2 115.55(13) . . ?
C2 N2 C23 126.50(13) . . ?
C13 N10 Ni1 125.42(11) . . ?
C13 N10 C24 104.49(12) . . ?
C24 N10 Ni1 126.53(10) . . ?
N3 N1 C1 115.93(13) . . ?
N3 N1 C14 117.38(13) . . ?
C1 N1 C14 126.51(13) . . ?
N4 N6 C4 113.50(13) . . ?
N4 N6 C12 118.43(13) . . ?
C4 N6 C12 128.07(14) . . ?
N6 N4 N2 102.46(12) . . ?
N5 N3 N1 102.22(12) . . ?
N3 N5 C3 113.73(13) . . ?
N3 N5 C11 118.25(13) . . ?
C3 N5 C11 128.02(14) . . ?
N1 C1 Ni1 125.54(11) . . ?
N1 C1 C3 101.08(13) . . ?
C3 C1 Ni1 133.21(12) . . ?
C24 C23 N2 117.60(14) . . ?
C22 C23 N2 122.20(14) . . ?
C22 C23 C24 120.16(14) . . ?
N10 C13 C14 128.46(14) . . ?
N10 C13 C18 112.92(14) . . ?
C14 C13 C18 118.61(14) . . ?
N2 C2 Ni1 126.63(11) . . ?
N2 C2 C4 101.13(13) . . ?
C4 C2 Ni1 132.18(12) . . ?
N10 C24 C23 128.52(14) . . ?
N10 C24 C19 112.73(13) . . ?
C23 C24 C19 118.68(14) . . ?
C24 C19 C18 105.03(14) . . ?
C20 C19 C24 120.88(15) . . ?
C20 C19 C18 134.06(15) . . ?
N6 C4 C2 107.34(14) . . ?
N6 C4 C6 119.55(14) . . ?
C2 C4 C6 133.10(15) . . ?
C13 C14 N1 117.80(14) . . ?
C15 C14 N1 121.85(14) . . ?
C15 C14 C13 120.29(15) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.30(15) . . ?
C21 C20 H20 119.8 . . ?
C13 C18 C19 104.81(13) . . ?
C17 C18 C13 120.70(15) . . ?
C17 C18 C19 134.48(15) . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.15(15) . . ?
C16 C17 H17 119.9 . . ?
N5 C3 C1 107.04(14) . . ?
N5 C3 C5 119.55(14) . . ?
C1 C3 C5 133.35(14) . . ?
C20 C21 C22 118.43(15) . . ?
C20 C21 C29 119.37(14) . . ?
C22 C21 C29 122.11(15) . . ?
C23 C22 C21 121.47(15) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C4 C6 H6AA 109.5 . . ?
C4 C6 H6AB 109.5 . . ?
C4 C6 H6BC 109.4 . . ?
C4 C6 H6BD 109.4 . . ?
C4 C6 C8 110.87(15) . . ?
C4 C6 C8A 111.0(3) . . ?
H6AA C6 H6AB 108.1 . . ?
H6BC C6 H6BD 108.0 . . ?
C8 C6 H6AA 109.5 . . ?
C8 C6 H6AB 109.5 . . ?
C8A C6 H6BC 109.4 . . ?
C8A C6 H6BD 109.4 . . ?
N40 C40 Ni1 167.80(18) . . ?
N6 C12 H12A 109.8 . . ?
N6 C12 H12B 109.8 . . ?
N6 C12 H12C 109.6 . . ?
N6 C12 H12D 109.6 . . ?
N6 C12 C10 109.28(18) . . ?
N6 C12 C10A 110.4(5) . . ?
H12A C12 H12B 108.3 . . ?
H12C C12 H12D 108.1 . . ?
C10 C12 H12A 109.8 . . ?
C10 C12 H12B 109.8 . . ?
C10A C12 H12C 109.6 . . ?
C10A C12 H12D 109.6 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.57(16) . . ?
C16 C15 H15 119.2 . . ?
C21 C29 C30 108.61(14) . . ?
C31 C29 C21 112.18(14) . . ?
C31 C29 C30 108.31(16) . . ?
C31 C29 C32 108.18(16) . . ?
C32 C29 C21 109.86(14) . . ?
C32 C29 C30 109.66(16) . . ?
H9A C9 H9B 108.2 . . ?
C7 C9 H9A 109.7 . . ?
C7 C9 H9B 109.7 . . ?
C11 C9 H9A 109.7 . . ?
C11 C9 H9B 109.7 . . ?
C11 C9 C7 109.80(16) . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
C9 C7 C5 110.54(15) . . ?
H7A C7 H7B 108.1 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C3 C5 C7 111.83(14) . . ?
C3 C5 H5A 109.2 . . ?
C3 C5 H5B 109.2 . . ?
C7 C5 H5A 109.2 . . ?
C7 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C17 C16 C15 118.66(15) . . ?
C17 C16 C25 121.77(16) . . ?
C15 C16 C25 119.56(16) . . ?
N5 C11 C9 108.50(14) . . ?
N5 C11 H11A 110.0 . . ?
N5 C11 H11B 110.0 . . ?
C9 C11 H11A 110.0 . . ?
C9 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C25 C28 107.7(2) . . ?
C16 C25 C26A 108.2(3) . . ?
C27 C25 C16 109.8(2) . . ?
C27 C25 C28 108.5(4) . . ?
C26 C25 C16 113.0(2) . . ?
C26 C25 C27 112.9(4) . . ?
C26 C25 C28 104.7(4) . . ?
C28A C25 C16 106.9(4) . . ?
C28A C25 C26A 104.8(6) . . ?
C27A C25 C16 114.6(4) . . ?
C27A C25 C28A 105.9(9) . . ?
C27A C25 C26A 115.6(9) . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
C12 C10 C8 110.9(2) . . ?
H10A C10 H10B 108.0 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C6 C8 H8A 109.7 . . ?
C6 C8 H8B 109.7 . . ?
C10 C8 C6 109.9(2) . . ?
C10 C8 H8A 109.7 . . ?
C10 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 C8A H8AA 109.9 . . ?
C6 C8A H8AB 109.9 . . ?
H8AA C8A H8AB 108.3 . . ?
C10A C8A C6 109.0(7) . . ?
C10A C8A H8AA 109.9 . . ?
C10A C8A H8AB 109.9 . . ?
C12 C10A H10C 109.6 . . ?
C12 C10A H10D 109.6 . . ?
C8A C10A C12 110.2(7) . . ?
C8A C10A H10C 109.6 . . ?
C8A C10A H10D 109.6 . . ?
H10C C10A H10D 108.1 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1C C1B C1A 120.0(7) . . ?
C1G C1B C1A 121.0(7) . . ?
C1G C1B C1C 119.0(6) . . ?
C1B C1C H1C 118.9 . . ?
C1B C1C C1D 122.2(5) . . ?
C1D C1C H1C 118.9 . . ?
C1C C1D H1D 120.7 . . ?
C1C C1D C1E 118.6(5) . . ?
C1E C1D H1D 120.7 . . ?
C1D C1E H1E 120.2 . . ?
C1F C1E C1D 119.6(6) . . ?
C1F C1E H1E 120.2 . . ?
C1E C1F H1F 120.0 . . ?
C1E C1F C1G 120.0(6) . . ?
C1G C1F H1F 120.0 . . ?
C1B C1G C1F 120.6(6) . . ?
C1B C1G H1G 119.7 . . ?
C1F C1G H1G 119.7 . . ?
N7 C1H C1I 173.7(11) . . ?
C1H C1I H1IA 109.5 . . ?
C1H C1I H1IB 109.5 . . ?
C1H C1I H1IC 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 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 N10 C13 C14 -20.3(2) . . . . ?
Ni1 N10 C13 C18 158.86(11) . . . . ?
Ni1 N10 C24 C23 17.6(2) . . . . ?
Ni1 N10 C24 C19 -159.17(11) . . . . ?
Ni1 C1 C3 N5 -175.32(12) . . . . ?
Ni1 C1 C3 C5 7.5(3) . . . . ?
Ni1 C2 C4 N6 178.45(12) . . . . ?
Ni1 C2 C4 C6 -0.1(3) . . . . ?
N2 C23 C24 N10 -2.1(2) . . . . ?
N2 C23 C24 C19 174.56(14) . . . . ?
N2 C23 C22 C21 -175.08(15) . . . . ?
N2 C2 C4 N6 1.28(16) . . . . ?
N2 C2 C4 C6 -177.24(17) . . . . ?
N10 Ni1 C40 N40 0.7(9) . . . . ?
N10 C13 C14 N1 2.0(2) . . . . ?
N10 C13 C14 C15 179.25(16) . . . . ?
N10 C13 C18 C19 1.14(18) . . . . ?
N10 C13 C18 C17 -177.98(15) . . . . ?
N10 C24 C19 C20 178.71(14) . . . . ?
N10 C24 C19 C18 0.39(18) . . . . ?
N1 N3 N5 C3 -0.49(17) . . . . ?
N1 N3 N5 C11 179.63(14) . . . . ?
N1 C1 C3 N5 0.09(16) . . . . ?
N1 C1 C3 C5 -177.05(17) . . . . ?
N1 C14 C15 C16 176.07(15) . . . . ?
N6 C4 C6 C8 -17.9(2) . . . . ?
N6 C4 C6 C8A 21.9(4) . . . . ?
N6 C12 C10 C8 43.2(3) . . . . ?
N6 C12 C10A C8A -43.3(10) . . . . ?
N4 N2 C23 C24 172.93(14) . . . . ?
N4 N2 C23 C22 -9.4(2) . . . . ?
N4 N2 C2 Ni1 -178.49(11) . . . . ?
N4 N2 C2 C4 -1.10(17) . . . . ?
N4 N6 C4 C2 -1.18(18) . . . . ?
N4 N6 C4 C6 177.57(14) . . . . ?
N4 N6 C12 C10 169.6(2) . . . . ?
N4 N6 C12 C10A -167.1(5) . . . . ?
N3 N1 C1 Ni1 175.47(11) . . . . ?
N3 N1 C1 C3 -0.42(17) . . . . ?
N3 N1 C14 C13 -171.62(14) . . . . ?
N3 N1 C14 C15 11.2(2) . . . . ?
N3 N5 C3 C1 0.26(18) . . . . ?
N3 N5 C3 C5 177.87(14) . . . . ?
N3 N5 C11 C9 -160.10(15) . . . . ?
N5 C3 C5 C7 14.8(2) . . . . ?
C1 Ni1 N10 C13 18.55(13) . . . . ?
C1 Ni1 N10 C24 173.92(13) . . . . ?
C1 Ni1 C40 N40 -96.1(8) . . . . ?
C1 N1 N3 N5 0.57(17) . . . . ?
C1 N1 C14 C13 13.6(2) . . . . ?
C1 N1 C14 C15 -163.65(15) . . . . ?
C1 C3 C5 C7 -168.32(17) . . . . ?
C23 N2 N4 N6 179.44(13) . . . . ?
C23 N2 C2 Ni1 2.6(2) . . . . ?
C23 N2 C2 C4 180.00(14) . . . . ?
C23 C24 C19 C20 1.5(2) . . . . ?
C23 C24 C19 C18 -176.77(14) . . . . ?
C13 N10 C24 C23 177.10(16) . . . . ?
C13 N10 C24 C19 0.29(17) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C13 C18 C17 C16 -1.7(3) . . . . ?
C2 Ni1 N10 C13 -172.80(13) . . . . ?
C2 Ni1 N10 C24 -17.43(13) . . . . ?
C2 Ni1 C40 N40 95.9(8) . . . . ?
C2 N2 N4 N6 0.44(17) . . . . ?
C2 N2 C23 C24 -8.2(2) . . . . ?
C2 N2 C23 C22 169.53(15) . . . . ?
C2 C4 C6 C8 160.43(19) . . . . ?
C2 C4 C6 C8A -159.7(4) . . . . ?
C24 N10 C13 C14 179.90(16) . . . . ?
C24 N10 C13 C18 -0.90(17) . . . . ?
C24 C23 C22 C21 2.6(2) . . . . ?
C24 C19 C20 C21 0.8(2) . . . . ?
C24 C19 C18 C13 -0.88(17) . . . . ?
C24 C19 C18 C17 178.07(18) . . . . ?
C19 C20 C21 C22 -1.5(2) . . . . ?
C19 C20 C21 C29 -178.12(15) . . . . ?
C19 C18 C17 C16 179.45(18) . . . . ?
C4 N6 N4 N2 0.48(17) . . . . ?
C4 N6 C12 C10 -10.5(3) . . . . ?
C4 N6 C12 C10A 12.8(5) . . . . ?
C4 C6 C8 C10 50.4(3) . . . . ?
C4 C6 C8A C10A -52.3(7) . . . . ?
C14 N1 N3 N5 -174.80(13) . . . . ?
C14 N1 C1 Ni1 -9.6(2) . . . . ?
C14 N1 C1 C3 174.46(14) . . . . ?
C14 C13 C18 C19 -179.57(14) . . . . ?
C14 C13 C18 C17 1.3(2) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C14 C15 C16 C25 -177.99(17) . . . . ?
C20 C19 C18 C13 -178.87(18) . . . . ?
C20 C19 C18 C17 0.1(3) . . . . ?
C20 C21 C22 C23 -0.2(2) . . . . ?
C20 C21 C29 C31 -174.89(16) . . . . ?
C20 C21 C29 C30 65.4(2) . . . . ?
C20 C21 C29 C32 -54.5(2) . . . . ?
C18 C13 C14 N1 -177.16(14) . . . . ?
C18 C13 C14 C15 0.1(2) . . . . ?
C18 C19 C20 C21 178.56(17) . . . . ?
C18 C17 C16 C15 0.8(3) . . . . ?
C18 C17 C16 C25 179.36(17) . . . . ?
C17 C16 C25 C27 131.3(4) . . . . ?
C17 C16 C25 C26 4.2(5) . . . . ?
C17 C16 C25 C28 -110.8(4) . . . . ?
C17 C16 C25 C28A -60.4(6) . . . . ?
C17 C16 C25 C27A -177.4(11) . . . . ?
C17 C16 C25 C26A 51.9(6) . . . . ?
C3 N5 C11 C9 20.0(2) . . . . ?
C22 C23 C24 N10 -179.86(15) . . . . ?
C22 C23 C24 C19 -3.2(2) . . . . ?
C22 C21 C29 C31 8.6(2) . . . . ?
C22 C21 C29 C30 -111.09(19) . . . . ?
C22 C21 C29 C32 128.97(18) . . . . ?
C6 C8A C10A C12 64.3(10) . . . . ?
C40 Ni1 N10 C13 -77.8(2) . . . . ?
C40 Ni1 N10 C24 77.6(2) . . . . ?
C12 N6 N4 N2 -179.60(13) . . . . ?
C12 N6 C4 C2 178.91(15) . . . . ?
C12 N6 C4 C6 -2.3(2) . . . . ?
C12 C10 C8 C6 -65.5(3) . . . . ?
C15 C16 C25 C27 -50.2(4) . . . . ?
C15 C16 C25 C26 -177.2(5) . . . . ?
C15 C16 C25 C28 67.8(4) . . . . ?
C15 C16 C25 C28A 118.2(6) . . . . ?
C15 C16 C25 C27A 1.2(11) . . . . ?
C15 C16 C25 C26A -129.5(6) . . . . ?
C29 C21 C22 C23 176.35(15) . . . . ?
C9 C7 C5 C3 -45.6(2) . . . . ?
C7 C9 C11 N5 -49.7(2) . . . . ?
C11 N5 C3 C1 -179.88(15) . . . . ?
C11 N5 C3 C5 -2.3(2) . . . . ?
C11 C9 C7 C5 65.3(2) . . . . ?
C1A C1B C1C C1D -175.5(8) . . . . ?
C1A C1B C1G C1F 177.4(8) . . . . ?
C1B C1C C1D C1E -2.3(9) . . . . ?
C1C C1B C1G C1F -0.6(9) . . . . ?
C1C C1D C1E C1F -0.1(10) . . . . ?
C1D C1E C1F C1G 2.0(10) . . . . ?
C1E C1F C1G C1B -1.7(10) . . . . ?
C1G C1B C1C C1D 2.6(9) . . . . ?

