####################################################################### 
# 
# 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_sad_a
_audit_block_doi                 10.5517/ccdc.csd.cc113r74
_database_code_depnum_ccdc_archive 'CCDC 956915'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/ejic.201301598 2014
_audit_update_record             
;
2013-08-21 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H62 Cl2 N2 Ni'
_chemical_formula_sum            'C40 H62 Cl2 N2 Ni'
_chemical_formula_weight         700.52

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4340(10)
_cell_length_b                   11.4930(10)
_cell_length_c                   18.0170(10)
_cell_angle_alpha                101.53(2)
_cell_angle_beta                 91.47(2)
_cell_angle_gamma                98.01(2)
_cell_volume                     1892.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    446(2)
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      2.312
_cell_measurement_theta_max      26.728

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.683
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      446(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'Smart APEX II Ultra'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57070
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.155
_diffrn_reflns_theta_max         26.738
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8018
_reflns_number_gt                7082
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        'SAINT V7.68A'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+1.1382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8018
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.0000 0.5000 0.00865(6) Uani 1 2 d S . P . .
Ni2 Ni 1.0000 0.0000 0.0000 0.00995(6) Uani 1 2 d S . P . .
Cl1 Cl 0.59623(4) 0.07562(3) 0.40864(2) 0.01360(8) Uani 1 1 d . . . . .
Cl2 Cl 1.07673(4) -0.10973(3) 0.07376(2) 0.01533(8) Uani 1 1 d . . . . .
N1 N 0.50819(12) 0.23236(10) 0.61074(6) 0.0098(2) Uani 1 1 d . . . . .
N2 N 1.07847(12) 0.21023(10) 0.12904(6) 0.0108(2) Uani 1 1 d . . . . .
C1 C 0.45069(14) 0.14984(12) 0.55230(8) 0.0097(3) Uani 1 1 d . . . . .
C2 C 0.41546(15) 0.32991(13) 0.64003(8) 0.0131(3) Uani 1 1 d . . . . .
C3 C 0.27225(15) 0.27412(13) 0.59695(8) 0.0136(3) Uani 1 1 d . . . . .
H3A H 0.2251 0.3355 0.5810 0.016 Uiso 1 1 calc R U . . .
H3B H 0.2094 0.2344 0.6290 0.016 Uiso 1 1 calc R U . . .
C4 C 0.30731(15) 0.18304(12) 0.52771(8) 0.0119(3) Uani 1 1 d . . . . .
C5 C 0.47875(16) 0.44924(13) 0.62100(9) 0.0179(3) Uani 1 1 d . . . . .
H5A H 0.4871 0.4391 0.5672 0.027 Uiso 1 1 calc R U . . .
H5B H 0.5719 0.4757 0.6463 0.027 Uiso 1 1 calc R U . . .
H5C H 0.4171 0.5081 0.6375 0.027 Uiso 1 1 calc R U . . .
C6 C 0.40071(17) 0.34887(14) 0.72550(8) 0.0183(3) Uani 1 1 d . . . . .
H6A H 0.3370 0.4065 0.7406 0.027 Uiso 1 1 calc R U . . .
H6B H 0.4931 0.3780 0.7512 0.027 Uiso 1 1 calc R U . . .
H6C H 0.3627 0.2741 0.7385 0.027 Uiso 1 1 calc R U . . .
C7 C 0.32981(16) 0.23972(13) 0.45737(8) 0.0157(3) Uani 1 1 d . . . . .
H7A H 0.3536 0.1807 0.4157 0.024 Uiso 1 1 calc R U . . .
H7B H 0.4065 0.3060 0.4686 0.024 Uiso 1 1 calc R U . . .
H7C H 0.2433 0.2678 0.4440 0.024 Uiso 1 1 calc R U . . .
C8 C 0.18771(16) 0.07563(13) 0.50689(9) 0.0161(3) Uani 1 1 d . . . . .
H8A H 0.1007 0.1027 0.4933 0.024 Uiso 1 1 calc R U . . .
H8B H 0.1731 0.0378 0.5496 0.024 Uiso 1 1 calc R U . . .
H8C H 0.2144 0.0190 0.4647 0.024 Uiso 1 1 calc R U . . .
C9 C 0.65422(14) 0.24553(12) 0.64512(8) 0.0106(3) Uani 1 1 d . . . . .
C10 C 0.67750(15) 0.20609(12) 0.71350(8) 0.0125(3) Uani 1 1 d . . . . .
C11 C 0.81467(16) 0.23419(13) 0.74917(8) 0.0159(3) Uani 1 1 d . . . . .
H11 H 0.8315 0.2089 0.7941 0.019 Uiso 1 1 calc R U . . .
C12 C 0.92595(16) 0.29856(14) 0.71945(9) 0.0172(3) Uani 1 1 d . . . . .
H12 H 1.0158 0.3184 0.7449 0.021 Uiso 1 1 calc R U . . .
C13 C 0.90267(16) 0.33315(13) 0.65154(9) 0.0156(3) Uani 1 1 d . . . . .
H13 H 0.9785 0.3752 0.6313 0.019 Uiso 1 1 calc R U . . .
C14 C 0.76873(15) 0.30678(12) 0.61232(8) 0.0119(3) Uani 1 1 d . . . . .
C15 C 0.56751(16) 0.12687(13) 0.74912(8) 0.0149(3) Uani 1 1 d . . . . .
H15 H 0.4757 0.1142 0.7198 0.018 Uiso 1 1 calc R U . . .
C16 C 0.54499(18) 0.18096(16) 0.83248(9) 0.0230(3) Uani 1 1 d . . . . .
H16A H 0.5203 0.2601 0.8363 0.034 Uiso 1 1 calc R U . . .
H16B H 0.6317 0.1854 0.8626 0.034 Uiso 1 1 calc R U . . .
H16C H 0.4689 0.1311 0.8506 0.034 Uiso 1 1 calc R U . . .
C17 C 0.61829(17) 0.00477(14) 0.74648(9) 0.0205(3) Uani 1 1 d . . . . .
H17A H 0.6434 -0.0270 0.6959 0.031 Uiso 1 1 calc R U . . .
H17B H 0.5426 -0.0498 0.7610 0.031 Uiso 1 1 calc R U . . .
H17C H 0.7005 0.0149 0.7809 0.031 Uiso 1 1 calc R U . . .
C18 C 0.76235(15) 0.34026(13) 0.53465(8) 0.0136(3) Uani 1 1 d . . . . .
H18 H 0.6651 0.3138 0.5115 0.016 Uiso 1 1 calc R U . . .
C19 C 0.86799(16) 0.27642(14) 0.48343(8) 0.0169(3) Uani 1 1 d . . . . .
H19A H 0.8533 0.2875 0.4325 0.025 Uiso 1 1 calc R U . . .
H19B H 0.8522 0.1922 0.4839 0.025 Uiso 1 1 calc R U . . .
H19C H 0.9645 0.3097 0.5019 0.025 Uiso 1 1 calc R U . . .
C20 C 0.80101(17) 0.47609(14) 0.53915(10) 0.0203(3) Uani 1 1 d . . . . .
H20A H 0.8978 0.5022 0.5596 0.030 Uiso 1 1 calc R U . . .
H20B H 0.7370 0.5180 0.5714 0.030 Uiso 1 1 calc R U . . .
H20C H 0.7923 0.4929 0.4893 0.030 Uiso 1 1 calc R U . . .
C21 C 1.10736(15) 0.13858(12) 0.06650(8) 0.0109(3) Uani 1 1 d . . . . .
C22 C 1.20840(15) 0.29429(13) 0.17274(8) 0.0137(3) Uani 1 1 d . . . . .
C23 C 1.33101(15) 0.24636(14) 0.12781(8) 0.0151(3) Uani 1 1 d . . . . .
H23A H 1.3761 0.1941 0.1541 0.018 Uiso 1 1 calc R U . . .
H23B H 1.4029 0.3122 0.1215 0.018 Uiso 1 1 calc R U . . .
C24 C 1.26420(15) 0.17651(13) 0.05050(8) 0.0138(3) Uani 1 1 d . . . . .
C25 C 1.19845(17) 0.42575(13) 0.17297(9) 0.0183(3) Uani 1 1 d . . . . .
H25A H 1.1905 0.4367 0.1217 0.028 Uiso 1 1 calc R U . . .
H25B H 1.2830 0.4753 0.1985 0.028 Uiso 1 1 calc R U . . .
H25C H 1.1156 0.4479 0.1989 0.028 Uiso 1 1 calc R U . . .
C26 C 1.22031(17) 0.27941(14) 0.25481(8) 0.0183(3) Uani 1 1 d . . . . .
H26A H 1.2219 0.1964 0.2558 0.027 Uiso 1 1 calc R U . . .
H26B H 1.1395 0.3059 0.2809 0.027 Uiso 1 1 calc R U . . .
H26C H 1.3071 0.3265 0.2794 0.027 Uiso 1 1 calc R U . . .
C27 C 1.26479(16) 0.25963(14) -0.00721(8) 0.0173(3) Uani 1 1 d . . . . .
H27A H 1.3618 0.2856 -0.0181 0.026 Uiso 1 1 calc R U . . .
H27B H 1.2205 0.3283 0.0138 0.026 Uiso 1 1 calc R U . . .
H27C H 1.2124 0.2166 -0.0532 0.026 Uiso 1 1 calc R U . . .
C28 C 1.34420(16) 0.07219(14) 0.01825(9) 0.0187(3) Uani 1 1 d . . . . .
H28A H 1.2971 0.0283 -0.0289 0.028 Uiso 1 1 calc R U . . .
H28B H 1.3447 0.0198 0.0536 0.028 Uiso 1 1 calc R U . . .
H28C H 1.4411 0.1030 0.0099 0.028 Uiso 1 1 calc R U . . .
C29 C 0.93804(15) 0.22158(12) 0.16091(8) 0.0116(3) Uani 1 1 d . . . . .
C30 C 0.89238(15) 0.15811(13) 0.21753(8) 0.0134(3) Uani 1 1 d . . . . .
C31 C 0.77129(16) 0.18688(14) 0.25600(9) 0.0181(3) Uani 1 1 d . . . . .
H31 H 0.7407 0.1464 0.2939 0.022 Uiso 1 1 calc R U . . .
C32 C 0.69604(17) 0.27372(15) 0.23925(9) 0.0200(3) Uani 1 1 d . . . . .
H32 H 0.6180 0.2939 0.2670 0.024 Uiso 1 1 calc R U . . .
C33 C 0.73741(16) 0.33047(14) 0.18105(9) 0.0178(3) Uani 1 1 d . . . . .
H33 H 0.6837 0.3866 0.1687 0.021 Uiso 1 1 calc R U . . .
C34 C 0.85725(16) 0.30642(13) 0.14001(8) 0.0139(3) Uani 1 1 d . . . . .
C35 C 0.95836(16) 0.05293(13) 0.23596(8) 0.0143(3) Uani 1 1 d . . . . .
H35 H 1.0445 0.0443 0.2072 0.017 Uiso 1 1 calc R U . . .
C36 C 0.84912(17) -0.06146(14) 0.21060(9) 0.0189(3) Uani 1 1 d . . . . .
H36A H 0.8167 -0.0678 0.1588 0.028 Uiso 1 1 calc R U . . .
H36B H 0.7689 -0.0578 0.2423 0.028 Uiso 1 1 calc R U . . .
H36C H 0.8935 -0.1303 0.2149 0.028 Uiso 1 1 calc R U . . .
C37 C 0.99899(18) 0.06632(15) 0.32054(8) 0.0202(3) Uani 1 1 d . . . . .
H37A H 1.0459 0.0001 0.3278 0.030 Uiso 1 1 calc R U . . .
H37B H 0.9139 0.0670 0.3487 0.030 Uiso 1 1 calc R U . . .
H37C H 1.0626 0.1402 0.3381 0.030 Uiso 1 1 calc R U . . .
C38 C 0.88264(16) 0.36716(13) 0.07265(8) 0.0159(3) Uani 1 1 d . . . . .
H38 H 0.9681 0.3420 0.0482 0.019 Uiso 1 1 calc R U . . .
C39 C 0.75359(18) 0.32666(15) 0.01511(9) 0.0219(3) Uani 1 1 d . . . . .
H39A H 0.7758 0.3540 -0.0308 0.033 Uiso 1 1 calc R U . . .
H39B H 0.6719 0.3600 0.0359 0.033 Uiso 1 1 calc R U . . .
H39C H 0.7324 0.2406 0.0042 0.033 Uiso 1 1 calc R U . . .
C40 C 0.90458(18) 0.50520(14) 0.09473(9) 0.0217(3) Uani 1 1 d . . . . .
H40A H 0.9200 0.5380 0.0501 0.033 Uiso 1 1 calc R U . . .
H40B H 0.9864 0.5325 0.1298 0.033 Uiso 1 1 calc R U . . .
H40C H 0.8209 0.5312 0.1181 0.033 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 C1 1.9150(14) . ?
Ni1 C1 1.9150(14) 2_656 ?
Ni1 Cl1 2.1720(5) . ?
Ni1 Cl1 2.1720(5) 2_656 ?
Ni2 C21 1.9296(15) . ?
Ni2 C21 1.9297(15) 2_755 ?
Ni2 Cl2 2.1808(5) 2_755 ?
Ni2 Cl2 2.1808(5) . ?
N1 C1 1.3154(18) . ?
N1 C9 1.4714(18) . ?
N1 C2 1.5367(17) . ?
N2 C21 1.3150(18) . ?
N2 C29 1.4693(18) . ?
N2 C22 1.5402(18) . ?
C1 C4 1.5336(19) . ?
C2 C6 1.524(2) . ?
C2 C5 1.525(2) . ?
C2 C3 1.531(2) . ?
C3 C4 1.535(2) . ?
C4 C8 1.531(2) . ?
C4 C7 1.5430(19) . ?
C9 C14 1.414(2) . ?
C9 C10 1.4173(19) . ?
C10 C11 1.396(2) . ?
C10 C15 1.524(2) . ?
C11 C12 1.381(2) . ?
C12 C13 1.381(2) . ?
C13 C14 1.396(2) . ?
C14 C18 1.5256(19) . ?
C15 C17 1.537(2) . ?
C15 C16 1.539(2) . ?
C18 C19 1.537(2) . ?
C18 C20 1.538(2) . ?
C21 C24 1.5345(19) . ?
C22 C26 1.525(2) . ?
C22 C25 1.526(2) . ?
C22 C23 1.531(2) . ?
C23 C24 1.533(2) . ?
C24 C28 1.530(2) . ?
C24 C27 1.546(2) . ?
C29 C30 1.411(2) . ?
C29 C34 1.419(2) . ?
C30 C31 1.396(2) . ?
C30 C35 1.523(2) . ?
C31 C32 1.378(2) . ?
C32 C33 1.379(2) . ?
C33 C34 1.396(2) . ?
C34 C38 1.525(2) . ?
C35 C37 1.5339(19) . ?
C35 C36 1.535(2) . ?
C38 C39 1.536(2) . ?
C38 C40 1.539(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 C1 180.0 . 2_656 ?
C1 Ni1 Cl1 93.82(4) . . ?
C1 Ni1 Cl1 86.18(4) 2_656 . ?
C1 Ni1 Cl1 86.18(4) . 2_656 ?
C1 Ni1 Cl1 93.82(4) 2_656 2_656 ?
Cl1 Ni1 Cl1 180.0 . 2_656 ?
C21 Ni2 C21 180.0 . 2_755 ?
C21 Ni2 Cl2 92.13(4) . 2_755 ?
C21 Ni2 Cl2 87.87(4) 2_755 2_755 ?
C21 Ni2 Cl2 87.87(4) . . ?
C21 Ni2 Cl2 92.13(4) 2_755 . ?
Cl2 Ni2 Cl2 180.0 2_755 . ?
C1 N1 C9 126.62(12) . . ?
C1 N1 C2 115.04(11) . . ?
C9 N1 C2 118.09(11) . . ?
C21 N2 C29 128.05(12) . . ?
C21 N2 C22 115.36(12) . . ?
C29 N2 C22 116.57(11) . . ?
N1 C1 C4 108.56(12) . . ?
N1 C1 Ni1 134.40(10) . . ?
C4 C1 Ni1 116.85(10) . . ?
C6 C2 C5 108.46(12) . . ?
C6 C2 C3 111.00(12) . . ?
C5 C2 C3 113.72(12) . . ?
C6 C2 N1 112.48(12) . . ?
C5 C2 N1 110.60(11) . . ?
C3 C2 N1 100.50(11) . . ?
C2 C3 C4 106.46(11) . . ?
C8 C4 C1 113.66(11) . . ?
C8 C4 C3 111.47(12) . . ?
C1 C4 C3 103.41(11) . . ?
C8 C4 C7 107.95(12) . . ?
C1 C4 C7 108.40(11) . . ?
C3 C4 C7 111.94(12) . . ?
C14 C9 C10 120.63(13) . . ?
C14 C9 N1 118.89(12) . . ?
C10 C9 N1 120.27(12) . . ?
C11 C10 C9 118.21(13) . . ?
C11 C10 C15 116.29(13) . . ?
C9 C10 C15 125.34(13) . . ?
C12 C11 C10 121.68(14) . . ?
C11 C12 C13 119.41(14) . . ?
C12 C13 C14 121.95(14) . . ?
C13 C14 C9 118.01(13) . . ?
C13 C14 C18 116.09(13) . . ?
C9 C14 C18 125.78(13) . . ?
C10 C15 C17 109.20(12) . . ?
C10 C15 C16 113.06(13) . . ?
C17 C15 C16 107.73(13) . . ?
C14 C18 C19 109.67(12) . . ?
C14 C18 C20 112.62(12) . . ?
C19 C18 C20 107.98(12) . . ?
N2 C21 C24 107.83(12) . . ?
N2 C21 Ni2 133.69(11) . . ?
C24 C21 Ni2 118.37(10) . . ?
C26 C22 C25 108.32(12) . . ?
C26 C22 C23 111.17(12) . . ?
C25 C22 C23 114.04(12) . . ?
C26 C22 N2 111.05(12) . . ?
C25 C22 N2 111.61(12) . . ?
C23 C22 N2 100.55(11) . . ?
C22 C23 C24 106.51(12) . . ?
C28 C24 C23 111.66(12) . . ?
C28 C24 C21 114.46(12) . . ?
C23 C24 C21 103.62(11) . . ?
C28 C24 C27 108.61(12) . . ?
C23 C24 C27 110.89(12) . . ?
C21 C24 C27 107.48(12) . . ?
C30 C29 C34 120.76(13) . . ?
C30 C29 N2 119.87(12) . . ?
C34 C29 N2 119.01(12) . . ?
C31 C30 C29 118.27(14) . . ?
C31 C30 C35 116.78(13) . . ?
C29 C30 C35 124.77(13) . . ?
C32 C31 C30 121.63(14) . . ?
C31 C32 C33 119.43(14) . . ?
C32 C33 C34 122.16(14) . . ?
C33 C34 C29 117.55(13) . . ?
C33 C34 C38 116.51(13) . . ?
C29 C34 C38 125.77(13) . . ?
C30 C35 C37 113.74(12) . . ?
C30 C35 C36 108.18(12) . . ?
C37 C35 C36 108.36(12) . . ?
C34 C38 C39 109.35(13) . . ?
C34 C38 C40 113.46(12) . . ?
C39 C38 C40 108.16(13) . . ?

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
C9 N1 C1 C4 -170.41(12) . . . . ?
C2 N1 C1 C4 3.71(15) . . . . ?
C9 N1 C1 Ni1 15.0(2) . . . . ?
C2 N1 C1 Ni1 -170.92(10) . . . . ?
C1 N1 C2 C6 129.80(13) . . . . ?
C9 N1 C2 C6 -55.55(16) . . . . ?
C1 N1 C2 C5 -108.76(14) . . . . ?
C9 N1 C2 C5 65.89(15) . . . . ?
C1 N1 C2 C3 11.69(15) . . . . ?
C9 N1 C2 C3 -173.66(11) . . . . ?
C6 C2 C3 C4 -141.02(12) . . . . ?
C5 C2 C3 C4 96.35(14) . . . . ?
N1 C2 C3 C4 -21.84(14) . . . . ?
N1 C1 C4 C8 -138.61(12) . . . . ?
Ni1 C1 C4 C8 37.09(15) . . . . ?
N1 C1 C4 C3 -17.59(14) . . . . ?
Ni1 C1 C4 C3 158.11(9) . . . . ?
N1 C1 C4 C7 101.36(13) . . . . ?
Ni1 C1 C4 C7 -82.93(12) . . . . ?
C2 C3 C4 C8 147.08(12) . . . . ?
C2 C3 C4 C1 24.58(14) . . . . ?
C2 C3 C4 C7 -91.90(14) . . . . ?
C1 N1 C9 C14 83.07(17) . . . . ?
C2 N1 C9 C14 -90.89(15) . . . . ?
C1 N1 C9 C10 -102.05(16) . . . . ?
C2 N1 C9 C10 83.98(16) . . . . ?
C14 C9 C10 C11 2.9(2) . . . . ?
N1 C9 C10 C11 -171.91(12) . . . . ?
C14 C9 C10 C15 -172.35(13) . . . . ?
N1 C9 C10 C15 12.9(2) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C15 C10 C11 C12 175.65(14) . . . . ?
C10 C11 C12 C13 -2.0(2) . . . . ?
C11 C12 C13 C14 1.1(2) . . . . ?
C12 C13 C14 C9 1.7(2) . . . . ?
C12 C13 C14 C18 -174.51(13) . . . . ?
C10 C9 C14 C13 -3.7(2) . . . . ?
N1 C9 C14 C13 171.19(12) . . . . ?
C10 C9 C14 C18 172.08(13) . . . . ?
N1 C9 C14 C18 -13.1(2) . . . . ?
C11 C10 C15 C17 -61.86(16) . . . . ?
C9 C10 C15 C17 113.45(15) . . . . ?
C11 C10 C15 C16 58.05(17) . . . . ?
C9 C10 C15 C16 -126.64(15) . . . . ?
C13 C14 C18 C19 58.03(16) . . . . ?
C9 C14 C18 C19 -117.79(15) . . . . ?
C13 C14 C18 C20 -62.23(17) . . . . ?
C9 C14 C18 C20 121.94(15) . . . . ?
C29 N2 C21 C24 169.85(12) . . . . ?
C22 N2 C21 C24 -8.57(15) . . . . ?
C29 N2 C21 Ni2 -14.1(2) . . . . ?
C22 N2 C21 Ni2 167.49(10) . . . . ?
C21 N2 C22 C26 -124.95(13) . . . . ?
C29 N2 C22 C26 56.44(16) . . . . ?
C21 N2 C22 C25 114.08(14) . . . . ?
C29 N2 C22 C25 -64.53(15) . . . . ?
C21 N2 C22 C23 -7.23(15) . . . . ?
C29 N2 C22 C23 174.17(11) . . . . ?
C26 C22 C23 C24 137.39(12) . . . . ?
C25 C22 C23 C24 -99.80(14) . . . . ?
N2 C22 C23 C24 19.76(14) . . . . ?
C22 C23 C24 C28 -148.73(12) . . . . ?
C22 C23 C24 C21 -25.04(14) . . . . ?
C22 C23 C24 C27 89.99(14) . . . . ?
N2 C21 C24 C28 142.59(12) . . . . ?
Ni2 C21 C24 C28 -34.17(15) . . . . ?
N2 C21 C24 C23 20.75(14) . . . . ?
Ni2 C21 C24 C23 -156.01(9) . . . . ?
N2 C21 C24 C27 -96.70(13) . . . . ?
Ni2 C21 C24 C27 86.54(12) . . . . ?
C21 N2 C29 C30 96.08(17) . . . . ?
C22 N2 C29 C30 -85.51(16) . . . . ?
C21 N2 C29 C34 -90.67(17) . . . . ?
C22 N2 C29 C34 87.73(15) . . . . ?
C34 C29 C30 C31 -4.3(2) . . . . ?
N2 C29 C30 C31 168.80(13) . . . . ?
C34 C29 C30 C35 170.57(13) . . . . ?
N2 C29 C30 C35 -16.3(2) . . . . ?
C29 C30 C31 C32 0.8(2) . . . . ?
C35 C30 C31 C32 -174.55(14) . . . . ?
C30 C31 C32 C33 2.7(2) . . . . ?
C31 C32 C33 C34 -2.6(2) . . . . ?
C32 C33 C34 C29 -0.9(2) . . . . ?
C32 C33 C34 C38 174.62(14) . . . . ?
C30 C29 C34 C33 4.4(2) . . . . ?
N2 C29 C34 C33 -168.81(13) . . . . ?
C30 C29 C34 C38 -170.67(13) . . . . ?
N2 C29 C34 C38 16.1(2) . . . . ?
C31 C30 C35 C37 -55.94(18) . . . . ?
C29 C30 C35 C37 129.10(15) . . . . ?
C31 C30 C35 C36 64.50(16) . . . . ?
C29 C30 C35 C36 -110.46(15) . . . . ?
C33 C34 C38 C39 -60.52(17) . . . . ?
C29 C34 C38 C39 114.57(16) . . . . ?
C33 C34 C38 C40 60.31(18) . . . . ?
C29 C34 C38 C40 -124.60(15) . . . . ?

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.050

_shelxl_version_number           2013-4



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

data_08keV
_audit_block_doi                 10.5517/cc10ckvs
_database_code_depnum_ccdc_archive 'CCDC 934645'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/cphc.201402600 2014
2 10.1002/ejic.201301598 2014
_audit_update_record             
;
2014-08-05 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '03-Aug-08 T00:12:33-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                79.22(3)
_cell_angle_beta                 76.32(3)
_cell_angle_gamma                89.36(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1361(18)
_cell_length_b                   12.165(2)
_cell_length_c                   18.538(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1965.4(8)
_chemical_formula_moiety         '2(C40 H62 N2 Ni), C7 H8'
_chemical_formula_sum            'C87 H132 N4 Ni2'
_chemical_formula_weight         1351.35
_chemical_name_systematic        
;

;
_computing_cell_refinement       'SAINT V7.61A (Bruker AXS, 2008)'
_computing_data_collection       
;
Apex2 v2009.11-0 (Bruker AXS, 2009)
;
_computing_data_reduction        'SAINT V7.61A (Bruker AXS, 2008)'
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement  
;
Dittrich et al, (2013)
Volkov et al, (2006)
;

_computing_structure_solution    
;
SHELXT, SHELXS (Sheldrick, 2013)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           
;
CuK\a
;
_diffrn_source                   
;
rotating anode
;
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62148
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         2.498
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.5737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS version 2008/2, multi-scan. (G. M. 
Sheldrick, 2008) 
;
_exptl_crystal_colour            
;
black
;
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             738
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.922
_exptl_crystal_description       'ca. rod-shaped'
_exptl_special_details           
;
A low temperature cooling device was 
used. Crystal color: Too dark to 
ascertain color in transmitted light, blue 
tinge in reflected light. 
;


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ni(1) Ni 0.017764(15) 0.356266(11) 0.215233(7) 0.02 Uani 1 2
N(1A) N -0.09639(7) 0.13405(5) 0.29368(3) 0.017 Uani 1 2
N(2A) N 0.10710(7) 0.59046(5) 0.19174(4) 0.018 Uani 1 2
C(1A) C 0.12634(8) 0.48960(6) 0.17274(4) 0.018 Uani 1 2
C(2A) C 0.25128(9) 0.50396(6) 0.09977(4) 0.021 Uani 1 2
C(3A) C 0.32193(9) 0.62182(7) 0.09129(5) 0.024 Uani 1 2
C(4A) C 0.20531(9) 0.68629(6) 0.14003(4) 0.021 Uani 1 2
C(5A) C 0.00204(9) 0.60664(6) 0.25989(4) 0.02 Uani 1 2
C(7A) C -0.04683(10) 0.61586(7) 0.39220(5) 0.029 Uani 1 2
C(6A) C 0.05221(9) 0.59257(6) 0.32740(4) 0.022 Uani 1 2
C(8A) C -0.19227(10) 0.64893(7) 0.39140(5) 0.033 Uani 1 2
C(9A) C -0.24270(10) 0.65587(7) 0.32572(5) 0.03 Uani 1 2
C(10A) C -0.14748(9) 0.63469(6) 0.25893(5) 0.023 Uani 1 2
C(11A) C 0.36719(10) 0.41335(7) 0.10584(5) 0.03 Uani 1 2
C(12A) C 0.17981(11) 0.49424(8) 0.03402(5) 0.032 Uani 1 2
C(13A) C 0.27811(10) 0.75567(7) 0.18383(5) 0.028 Uani 1 2
C(14A) C 0.11508(10) 0.76511(7) 0.09360(5) 0.03 Uani 1 2
C(15A) C -0.21239(10) 0.63290(7) 0.19101(5) 0.028 Uani 1 2
C(16A) C -0.28975(12) 0.74156(8) 0.16685(7) 0.043 Uani 1 2
C(17A) C -0.32317(10) 0.53240(8) 0.20784(6) 0.034 Uani 1 2
C(18A) C 0.20311(10) 0.54303(7) 0.33398(5) 0.024 Uani 1 2
C(19A) C 0.29103(11) 0.60817(8) 0.37432(5) 0.034 Uani 1 2
C(20A) C 0.17722(12) 0.42054(7) 0.37519(5) 0.034 Uani 1 2
C(1B) C -0.08125(8) 0.21852(6) 0.23420(4) 0.018 Uani 1 2
C(2B) C -0.15077(9) 0.17649(7) 0.17622(4) 0.022 Uani 1 2
C(3B) C -0.23931(10) 0.06769(7) 0.22069(5) 0.024 Uani 1 2
C(4B) C -0.16952(9) 0.02650(6) 0.28814(4) 0.02 Uani 1 2
C(5B) C -0.04888(9) 0.14488(6) 0.36075(4) 0.018 Uani 1 2
C(6B) C 0.09723(9) 0.11542(6) 0.36799(4) 0.02 Uani 1 2
C(7B) C 0.13499(10) 0.12018(7) 0.43622(5) 0.025 Uani 1 2
C(8B) C 0.03302(10) 0.15553(7) 0.49482(5) 0.028 Uani 1 2
C(9B) C -0.10804(10) 0.18945(7) 0.48539(5) 0.026 Uani 1 2
C(10B) C -0.15192(9) 0.18540(6) 0.41873(4) 0.02 Uani 1 2
C(11B) C -0.05250(10) -0.06286(7) 0.27341(5) 0.025 Uani 1 2
C(12B) C -0.28917(9) -0.02120(7) 0.35989(5) 0.025 Uani 1 2
C(13B) C -0.02388(11) 0.15417(8) 0.11026(5) 0.032 Uani 1 2
C(14B) C -0.25346(11) 0.26362(7) 0.14504(5) 0.031 Uani 1 2
C(15B) C 0.21981(9) 0.09051(7) 0.30248(5) 0.023 Uani 1 2
C(16B) C 0.33553(10) 0.18880(8) 0.27539(5) 0.031 Uani 1 2
C(17B) C 0.29820(10) -0.01973(7) 0.32194(5) 0.032 Uani 1 2
C(18B) C -0.30216(9) 0.23304(7) 0.40903(5) 0.024 Uani 1 2
C(19B) C -0.43418(10) 0.18723(8) 0.47610(5) 0.035 Uani 1 2
C(20B) C -0.29123(11) 0.36122(7) 0.39662(5) 0.032 Uani 1 2
C(21) C 0.6029(9) -0.1053(6) -0.0829(4) 0.131 Uani 0.5 2
C(22) C 0.5289(2) -0.03604(17) -0.03087(12) 0.038 Uani 0.5 2
C(23) C 0.4012(13) 0.0158(10) -0.0379(6) 0.049 Uani 0.5 2
C(24) C 0.3269(3) 0.0810(2) 0.01082(13) 0.053 Uani 0.5 2
C(25) C 0.3823(7) 0.0954(4) 0.0749(2) 0.052 Uani 0.5 2
C(26) C 0.5119(3) 0.0433(2) 0.08113(14) 0.059 Uani 0.5 2
C(27) C 0.5900(14) -0.0247(9) 0.0318(6) 0.049 Uani 0.5 2
H(3A) H 0.4261 0.6158 0.1110 0.047(3) Uiso 1 2
H(3B) H 0.3478 0.6645 0.0321 0.045(3) Uiso 1 2
H(7A) H -0.0093 0.6079 0.4440 0.051(3) Uiso 1 2
H(8A) H -0.2659 0.6691 0.4418 0.056(3) Uiso 1 2
H(9A) H -0.3579 0.6781 0.3262 0.050(3) Uiso 1 2
H(11A) H 0.4565 0.4264 0.0539 0.061(4) Uiso 1 2
H(11B) H 0.3123 0.3312 0.1140 0.048(3) Uiso 1 2
H(11C) H 0.4156 0.4177 0.1538 0.049(3) Uiso 1 2
H(12A) H 0.2675 0.5051 -0.0185 0.062(4) Uiso 1 2
H(12B) H 0.0971 0.5589 0.0291 0.056(3) Uiso 1 2
H(12C) H 0.1243 0.4119 0.0445 0.054(3) Uiso 1 2
H(13A) H 0.3495 0.8228 0.1443 0.053(3) Uiso 1 2
H(13B) H 0.3464 0.7022 0.2160 0.048(3) Uiso 1 2
H(13C) H 0.1902 0.7918 0.2225 0.048(3) Uiso 1 2
H(14A) H 0.1902 0.8311 0.0551 0.054(3) Uiso 1 2
H(14B) H 0.0272 0.8027 0.1315 0.049(3) Uiso 1 2
H(14C) H 0.0634 0.7176 0.0611 0.049(3) Uiso 1 2
H(15A) H -0.1196 0.6222 0.1436 0.040(3) Uiso 1 2
H(16A) H -0.3307 0.7365 0.1168 0.061(4) Uiso 1 2
H(16B) H -0.2091 0.8121 0.1541 0.064(4) Uiso 1 2
H(16C) H -0.3845 0.7534 0.2129 0.070(4) Uiso 1 2
H(17A) H -0.3614 0.5270 0.1571 0.056(3) Uiso 1 2
H(17B) H -0.4199 0.5432 0.2531 0.056(3) Uiso 1 2
H(17C) H -0.2673 0.4557 0.2253 0.051(3) Uiso 1 2
H(18A) H 0.2712 0.5443 0.2767 0.037(3) Uiso 1 2
H(19A) H 0.4018 0.5726 0.3725 0.061(4) Uiso 1 2
H(19B) H 0.2297 0.6025 0.4331 0.062(4) Uiso 1 2
H(19C) H 0.3046 0.6958 0.3460 0.057(4) Uiso 1 2
H(20A) H 0.1177 0.3745 0.3450 0.052(3) Uiso 1 2
H(20B) H 0.1101 0.4169 0.4328 0.065(4) Uiso 1 2
H(20C) H 0.2858 0.3832 0.3770 0.062(4) Uiso 1 2
H(3C) H -0.3585 0.0845 0.2405 0.044(3) Uiso 1 2
H(3D) H -0.2304 0.0047 0.1849 0.042(3) Uiso 1 2
H(7B) H 0.2456 0.0956 0.4435 0.047(3) Uiso 1 2
H(8B) H 0.0635 0.1568 0.5476 0.048(3) Uiso 1 2
H(9B) H -0.1850 0.2202 0.5307 0.046(3) Uiso 1 2
H(11D) H 0.0331 -0.0308 0.2218 0.046(3) Uiso 1 2
H(11E) H -0.1078 -0.1381 0.2666 0.046(3) Uiso 1 2
H(11F) H 0.0007 -0.0831 0.3209 0.041(3) Uiso 1 2
H(12D) H -0.3378 -0.0993 0.3535 0.044(3) Uiso 1 2
H(12E) H -0.3778 0.0390 0.3694 0.043(3) Uiso 1 2
H(12F) H -0.2371 -0.0370 0.4079 0.046(3) Uiso 1 2
H(13D) H -0.0733 0.1228 0.0696 0.062(4) Uiso 1 2
H(13E) H 0.0504 0.0920 0.1315 0.057(4) Uiso 1 2
H(13F) H 0.0408 0.2318 0.0828 0.054(3) Uiso 1 2
H(14D) H -0.3041 0.2309 0.1053 0.059(4) Uiso 1 2
H(14E) H -0.1872 0.3401 0.1161 0.052(3) Uiso 1 2
H(14F) H -0.3422 0.2823 0.1916 0.051(3) Uiso 1 2
H(15B) H 0.1672 0.0839 0.2562 0.033(3) Uiso 1 2
H(16D) H 0.4189 0.1741 0.2256 0.051(3) Uiso 1 2
H(16E) H 0.3918 0.1961 0.3201 0.051(3) Uiso 1 2
H(16F) H 0.2782 0.2661 0.2609 0.052(3) Uiso 1 2
H(17D) H 0.3801 -0.0348 0.2717 0.056(3) Uiso 1 2
H(17E) H 0.2142 -0.0886 0.3413 0.052(3) Uiso 1 2
H(17F) H 0.3558 -0.0142 0.3665 0.053(3) Uiso 1 2
H(18B) H -0.3252 0.2098 0.3585 0.035(3) Uiso 1 2
H(19D) H -0.5397 0.2183 0.4636 0.061(4) Uiso 1 2
H(19E) H -0.4185 0.2150 0.5265 0.055(3) Uiso 1 2
H(19F) H -0.4379 0.0959 0.4859 0.060(4) Uiso 1 2
H(20D) H -0.1982 0.3926 0.3483 0.053(3) Uiso 1 2
H(20E) H -0.2712 0.3867 0.4470 0.059(4) Uiso 1 2
H(20F) H -0.3964 0.3956 0.3856 0.061(4) Uiso 1 2
H(21A) H 0.5179 -0.1484 -0.1009 0.130635 Uiso 0.5 2
H(21B) H 0.6732 -0.1665 -0.0576 0.130635 Uiso 0.5 2
H(21C) H 0.6729 -0.0500 -0.1317 0.130635 Uiso 0.5 2
H(23) H 0.3594 0.0078 -0.0867 0.063(8) Uiso 0.5 2
H(24) H 0.2234 0.1175 0.0005 0.105(12) Uiso 0.5 2
H(25) H 0.3231 0.1459 0.1142 0.041089 Uiso 0.5 2
H(26) H 0.5566 0.0517 0.1290 0.107(12) Uiso 0.5 2
H(27) H 0.6939 -0.0629 0.0401 0.093(12) Uiso 0.5 2


loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
NI(1) C(1B) Z NI(1) C(1A) Y
N(1A) C(1B) Z N(1A) C(5B) Y
N(2A) C(1A) Z N(2A) C(5A) Y
C(1A) N(2A) Z C(1A) C(2A) Y
C(2A) C(11A) Z C(2A) C(1A) X
C(3A) DUM1 Z C(3A) C(4A) Y
C(4A) N(2A) Z C(4A) C(13A) X
C(5A) N(2A) Z C(5A) C(10A) X
C(7A) C(8A) X C(7A) C(6A) Y
C(6A) C(7A) X C(6A) C(5A) Y
C(8A) DUM2 Z C(8A) C(7A) X
C(9A) C(8A) X C(9A) C(10A) Y
C(10A) C(9A) X C(10A) C(5A) Y
C(11A) C(2A) Z C(11A) H(11C) X
C(12A) C(2A) Z C(12A) H(12A) X
C(13A) C(4A) Z C(13A) H(13C) X
C(14A) C(4A) Z C(14A) H(14C) X
C(15A) C(10A) X C(15A) H(15A) Y
C(16A) C(15A) Z C(16A) H(16A) X
C(17A) C(15A) Z C(17A) H(17A) X
C(18A) C(6A) X C(18A) H(18A) Y
C(19A) C(18A) Z C(19A) H(19C) X
C(20A) C(18A) Z C(20A) H(20B) X
C(1B) N(1A) Z C(1B) C(2B) Y
C(2B) C(14B) Z C(2B) C(13B) X
C(3B) DUM3 Z C(3B) C(4B) Y
C(4B) N(1A) Z C(4B) C(11B) X
C(5B) N(1A) Z C(5B) C(6B) X
C(6B) C(7B) X C(6B) C(5B) Y
C(7B) C(8B) X C(7B) C(6B) Y
C(8B) DUM4 Z C(8B) C(9B) X
C(9B) C(8B) X C(9B) C(10B) Y
C(10B) C(9B) X C(10B) C(5B) Y
C(11B) C(4B) Z C(11B) H(11D) X
C(12B) C(4B) Z C(12B) H(12F) X
C(13B) C(2B) Z C(13B) H(13F) X
C(14B) C(2B) Z C(14B) H(14E) X
C(15B) C(6B) X C(15B) H(15B) Y
C(16B) C(15B) Z C(16B) H(16D) X
C(17B) C(15B) Z C(17B) H(17F) X
C(18B) C(10B) X C(18B) H(18B) Y
C(19B) C(18B) Z C(19B) H(19E) X
C(20B) C(18B) Z C(20B) H(20E) X
C(21) C(22) Z C(21) H(21C) X
C(22) C(23) X C(22) C(21) Y
C(23) C(22) X C(23) C(24) Y
C(24) DUM5 Z C(24) C(23) X
C(25) DUM6 Z C(25) C(26) X
C(26) DUM7 Z C(26) C(27) X
C(27) C(26) X C(27) C(22) Y
H(3A) C(3A) Z H(3A) C(4A) Y
H(3B) C(3A) Z H(3B) C(4A) Y
H(7A) C(7A) Z H(7A) C(8A) Y
H(8A) C(8A) Z H(8A) C(7A) Y
H(9A) C(9A) Z H(9A) C(8A) Y
H(11A) C(11A) Z H(11A) C(2A) Y
H(11B) C(11A) Z H(11B) C(2A) Y
H(11C) C(11A) Z H(11C) C(2A) Y
H(12A) C(12A) Z H(12A) C(2A) Y
H(12B) C(12A) Z H(12B) C(2A) Y
H(12C) C(12A) Z H(12C) C(2A) Y
H(13A) C(13A) Z H(13A) C(4A) Y
H(13B) C(13A) Z H(13B) C(4A) Y
H(13C) C(13A) Z H(13C) C(4A) Y
H(14A) C(14A) Z H(14A) C(4A) Y
H(14B) C(14A) Z H(14B) C(4A) Y
H(14C) C(14A) Z H(14C) C(4A) Y
H(15A) C(15A) Z H(15A) C(10A) Y
H(16A) C(16A) Z H(16A) C(15A) Y
H(16B) C(16A) Z H(16B) C(15A) Y
H(16C) C(16A) Z H(16C) C(15A) Y
H(17A) C(17A) Z H(17A) C(15A) Y
H(17B) C(17A) Z H(17B) C(15A) Y
H(17C) C(17A) Z H(17C) C(15A) Y
H(18A) C(18A) Z H(18A) C(6A) Y
H(19A) C(19A) Z H(19A) C(18A) Y
H(19B) C(19A) Z H(19B) C(18A) Y
H(19C) C(19A) Z H(19C) C(18A) Y
H(20A) C(20A) Z H(20A) C(18A) Y
H(20B) C(20A) Z H(20B) C(18A) Y
H(20C) C(20A) Z H(20C) C(18A) Y
H(3C) C(3B) Z H(3C) C(4B) Y
H(3D) C(3B) Z H(3D) C(4B) Y
H(7B) C(7B) Z H(7B) C(8B) Y
H(8B) C(8B) Z H(8B) C(9B) Y
H(9B) C(9B) Z H(9B) C(8B) Y
H(11D) C(11B) Z H(11D) C(4B) Y
H(11E) C(11B) Z H(11E) C(4B) Y
H(11F) C(11B) Z H(11F) C(4B) Y
H(12D) C(12B) Z H(12D) C(4B) Y
H(12E) C(12B) Z H(12E) C(4B) Y
H(12F) C(12B) Z H(12F) C(4B) Y
H(13D) C(13B) Z H(13D) C(2B) Y
H(13E) C(13B) Z H(13E) C(2B) Y
H(13F) C(13B) Z H(13F) C(2B) Y
H(14D) C(14B) Z H(14D) C(2B) Y
H(14E) C(14B) Z H(14E) C(2B) Y
H(14F) C(14B) Z H(14F) C(2B) Y
H(15B) C(15B) Z H(15B) C(6B) Y
H(16D) C(16B) Z H(16D) C(15B) Y
H(16E) C(16B) Z H(16E) C(15B) Y
H(16F) C(16B) Z H(16F) C(15B) Y
H(17D) C(17B) Z H(17D) C(15B) Y
H(17E) C(17B) Z H(17E) C(15B) Y
H(17F) C(17B) Z H(17F) C(15B) Y
H(18B) C(18B) Z H(18B) C(10B) Y
H(19D) C(19B) Z H(19D) C(18B) Y
H(19E) C(19B) Z H(19E) C(18B) Y
H(19F) C(19B) Z H(19F) C(18B) Y
H(20D) C(20B) Z H(20D) C(18B) Y
H(20E) C(20B) Z H(20E) C(18B) Y
H(20F) C(20B) Z H(20F) C(18B) Y
H(21A) C(21) Z H(21A) C(22) Y
H(21B) C(21) Z H(21B) C(22) Y
H(21C) C(21) Z H(21C) C(22) Y
H(23) C(23) Z H(23) C(22) Y
H(24) C(24) Z H(24) C(23) Y
H(25) C(25) Z H(25) C(26) Y
H(26) C(26) Z H(26) C(27) Y
H(27) C(27) Z H(27) C(26) Y

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
NI(1) C(1A) 1.8504(8) 1_555 1_555 yes
NI(1) C(1B) 1.8475(8) 1_555 1_555 yes
N(1A) C(1B) 1.3409(10) 1_555 1_555 yes
N(1A) C(5B) 1.4385(10) 1_555 1_555 yes
N(2A) C(1A) 1.3371(10) 1_555 1_555 yes
N(2A) C(5A) 1.4393(10) 1_555 1_555 yes
C(1A) C(2A) 1.5326(10) 1_555 1_555 yes
C(2A) C(11A) 1.5274(12) 1_555 1_555 yes
C(2A) C(12A) 1.5357(11) 1_555 1_555 yes
C(3A) C(4A) 1.5355(11) 1_555 1_555 yes
C(3A) H(3A) 1.0937 1_555 1_555 yes
C(3A) H(3B) 1.0937 1_555 1_555 yes
C(4A) C(13A) 1.5293(11) 1_555 1_555 yes
C(4A) C(14A) 1.5326(11) 1_555 1_555 yes
C(5A) C(6A) 1.4124(11) 1_555 1_555 yes
C(5A) C(10A) 1.4078(12) 1_555 1_555 yes
C(7A) C(6A) 1.3962(11) 1_555 1_555 yes
C(7A) C(8A) 1.3866(14) 1_555 1_555 yes
C(7A) H(7A) 1.0822 1_555 1_555 yes
C(6A) C(18A) 1.5205(12) 1_555 1_555 yes
C(8A) C(9A) 1.3886(14) 1_555 1_555 yes
C(8A) H(8A) 1.0822 1_555 1_555 yes
C(9A) C(10A) 1.4004(12) 1_555 1_555 yes
C(9A) H(9A) 1.0822 1_555 1_555 yes
C(10A) C(15A) 1.5169(12) 1_555 1_555 yes
C(11A) H(11A) 1.0914 1_555 1_555 yes
C(11A) H(11B) 1.0914 1_555 1_555 yes
C(11A) H(11C) 1.0914 1_555 1_555 yes
C(12A) H(12A) 1.0914 1_555 1_555 yes
C(12A) H(12B) 1.0914 1_555 1_555 yes
C(12A) H(12C) 1.0914 1_555 1_555 yes
C(13A) H(13A) 1.0914 1_555 1_555 yes
C(13A) H(13B) 1.0914 1_555 1_555 yes
C(13A) H(13C) 1.0914 1_555 1_555 yes
C(14A) H(14A) 1.0914 1_555 1_555 yes
C(14A) H(14B) 1.0914 1_555 1_555 yes
C(14A) H(14C) 1.0914 1_555 1_555 yes
C(15A) C(16A) 1.5345(12) 1_555 1_555 yes
C(15A) C(17A) 1.5338(12) 1_555 1_555 yes
C(15A) H(15A) 1.0939 1_555 1_555 yes
C(16A) H(16A) 1.0914 1_555 1_555 yes
C(16A) H(16B) 1.0914 1_555 1_555 yes
C(16A) H(16C) 1.0914 1_555 1_555 yes
C(17A) H(17A) 1.0914 1_555 1_555 yes
C(17A) H(17B) 1.0914 1_555 1_555 yes
C(17A) H(17C) 1.0914 1_555 1_555 yes
C(18A) C(19A) 1.5339(12) 1_555 1_555 yes
C(18A) C(20A) 1.5351(12) 1_555 1_555 yes
C(18A) H(18A) 1.0939 1_555 1_555 yes
C(19A) H(19A) 1.0914 1_555 1_555 yes
C(19A) H(19B) 1.0914 1_555 1_555 yes
C(19A) H(19C) 1.0914 1_555 1_555 yes
C(20A) H(20A) 1.0914 1_555 1_555 yes
C(20A) H(20B) 1.0914 1_555 1_555 yes
C(20A) H(20C) 1.0914 1_555 1_555 yes
C(1B) C(2B) 1.5350(10) 1_555 1_555 yes
C(2B) C(13B) 1.5361(12) 1_555 1_555 yes
C(2B) C(14B) 1.5305(12) 1_555 1_555 yes
C(3B) C(4B) 1.5351(11) 1_555 1_555 yes
C(3B) H(3C) 1.0937 1_555 1_555 yes
C(3B) H(3D) 1.0937 1_555 1_555 yes
C(4B) C(11B) 1.5317(11) 1_555 1_555 yes
C(4B) C(12B) 1.5292(11) 1_555 1_555 yes
C(5B) C(6B) 1.4087(11) 1_555 1_555 yes
C(5B) C(10B) 1.4121(11) 1_555 1_555 yes
C(6B) C(7B) 1.3987(11) 1_555 1_555 yes
C(6B) C(15B) 1.5190(11) 1_555 1_555 yes
C(7B) C(8B) 1.3857(12) 1_555 1_555 yes
C(7B) H(7B) 1.0822 1_555 1_555 yes
C(8B) C(9B) 1.3890(13) 1_555 1_555 yes
C(8B) H(8B) 1.0822 1_555 1_555 yes
C(9B) C(10B) 1.3955(11) 1_555 1_555 yes
C(9B) H(9B) 1.0822 1_555 1_555 yes
C(10B) C(18B) 1.5207(11) 1_555 1_555 yes
C(11B) H(11D) 1.0914 1_555 1_555 yes
C(11B) H(11E) 1.0914 1_555 1_555 yes
C(11B) H(11F) 1.0914 1_555 1_555 yes
C(12B) H(12D) 1.0914 1_555 1_555 yes
C(12B) H(12E) 1.0914 1_555 1_555 yes
C(12B) H(12F) 1.0914 1_555 1_555 yes
C(13B) H(13D) 1.0914 1_555 1_555 yes
C(13B) H(13E) 1.0914 1_555 1_555 yes
C(13B) H(13F) 1.0914 1_555 1_555 yes
C(14B) H(14D) 1.0914 1_555 1_555 yes
C(14B) H(14E) 1.0914 1_555 1_555 yes
C(14B) H(14F) 1.0914 1_555 1_555 yes
C(15B) C(16B) 1.5337(11) 1_555 1_555 yes
C(15B) C(17B) 1.5366(11) 1_555 1_555 yes
C(15B) H(15B) 1.0939 1_555 1_555 yes
C(16B) H(16D) 1.0914 1_555 1_555 yes
C(16B) H(16E) 1.0914 1_555 1_555 yes
C(16B) H(16F) 1.0914 1_555 1_555 yes
C(17B) H(17D) 1.0914 1_555 1_555 yes
C(17B) H(17E) 1.0914 1_555 1_555 yes
C(17B) H(17F) 1.0914 1_555 1_555 yes
C(18B) C(19B) 1.5355(11) 1_555 1_555 yes
C(18B) C(20B) 1.5339(11) 1_555 1_555 yes
C(18B) H(18B) 1.0939 1_555 1_555 yes
C(19B) H(19D) 1.0914 1_555 1_555 yes
C(19B) H(19E) 1.0914 1_555 1_555 yes
C(19B) H(19F) 1.0914 1_555 1_555 yes
C(20B) H(20D) 1.0914 1_555 1_555 yes
C(20B) H(20E) 1.0914 1_555 1_555 yes
C(20B) H(20F) 1.0914 1_555 1_555 yes
C(21) C(22) 1.442(7) 1_555 1_555 yes
C(21) C(25) 0.266(14) 1_555 2_655 yes
C(21) C(26) 1.283(8) 1_555 2_655 yes
C(21) H(21A) 1.0897 1_555 1_555 yes
C(21) H(21B) 1.0897 1_555 1_555 yes
C(21) H(21C) 1.0897 1_555 1_555 yes
C(21) H(25) 0.975(13) 1_555 2_655 yes
C(22) C(23) 1.342(11) 1_555 1_555 yes
C(22) C(24) 1.520(3) 1_555 2_655 yes
C(22) C(25) 1.319(7) 1_555 2_655 yes
C(22) C(26) 1.100(3) 1_555 2_655 yes
C(22) C(27) 1.432(12) 1_555 1_555 yes
C(22) C(27) 1.309(11) 1_555 2_655 yes
C(23) C(24) 1.368(12) 1_555 1_555 yes
C(23) C(26) 1.300(12) 1_555 2_655 yes
C(23) C(27) 0.20(3) 1_555 2_655 yes
C(23) H(23) 1.0822 1_555 1_555 yes
C(23) H(27) 1.04(2) 1_555 2_655 yes
C(24) C(25) 1.437(6) 1_555 1_555 yes
C(24) C(27) 1.256(11) 1_555 2_655 yes
C(24) H(24) 1.0822 1_555 1_555 yes
C(24) H(27) 1.067(12) 1_555 2_655 yes
C(25) C(26) 1.355(7) 1_555 1_555 yes
C(25) H(21B) 1.035(12) 1_555 2_655 yes
C(25) H(21C) 1.097(11) 1_555 2_655 yes
C(25) H(25) 1.0822 1_555 1_555 yes
C(26) C(27) 1.410(11) 1_555 1_555 yes
C(26) H(26) 1.0822 1_555 1_555 yes
C(27) H(27) 1.0822 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1A) NI(1) C(1B) 166.41(3) 1_555 1_555 1_555 yes
C(1B) N(1A) C(5B) 122.31(6) 1_555 1_555 1_555 yes
C(1A) N(2A) C(5A) 121.73(6) 1_555 1_555 1_555 yes
NI(1) C(1A) N(2A) 130.00(6) 1_555 1_555 1_555 yes
NI(1) C(1A) C(2A) 122.83(5) 1_555 1_555 1_555 yes
N(2A) C(1A) C(2A) 106.88(6) 1_555 1_555 1_555 yes
C(1A) C(2A) C(11A) 110.67(6) 1_555 1_555 1_555 yes
C(1A) C(2A) C(12A) 108.59(7) 1_555 1_555 1_555 yes
C(11A) C(2A) C(12A) 109.04(7) 1_555 1_555 1_555 yes
C(3A) C(4A) C(13A) 112.07(7) 1_555 1_555 1_555 yes
C(3A) C(4A) C(14A) 112.76(7) 1_555 1_555 1_555 yes
C(13A) C(4A) C(14A) 107.95(7) 1_555 1_555 1_555 yes
N(2A) C(5A) C(6A) 118.47(7) 1_555 1_555 1_555 yes
N(2A) C(5A) C(10A) 120.38(7) 1_555 1_555 1_555 yes
C(6A) C(5A) C(10A) 121.15(7) 1_555 1_555 1_555 yes
C(6A) C(7A) C(8A) 121.28(9) 1_555 1_555 1_555 yes
C(5A) C(6A) C(7A) 118.26(8) 1_555 1_555 1_555 yes
C(5A) C(6A) C(18A) 122.63(7) 1_555 1_555 1_555 yes
C(7A) C(6A) C(18A) 118.86(8) 1_555 1_555 1_555 yes
C(7A) C(8A) C(9A) 119.68(8) 1_555 1_555 1_555 yes
C(8A) C(9A) C(10A) 121.32(8) 1_555 1_555 1_555 yes
C(5A) C(10A) C(9A) 118.10(8) 1_555 1_555 1_555 yes
C(5A) C(10A) C(15A) 122.66(7) 1_555 1_555 1_555 yes
C(9A) C(10A) C(15A) 119.02(8) 1_555 1_555 1_555 yes
C(10A) C(15A) C(16A) 113.00(8) 1_555 1_555 1_555 yes
C(10A) C(15A) C(17A) 109.77(7) 1_555 1_555 1_555 yes
C(16A) C(15A) C(17A) 110.16(7) 1_555 1_555 1_555 yes
C(6A) C(18A) C(19A) 113.46(7) 1_555 1_555 1_555 yes
C(6A) C(18A) C(20A) 109.15(7) 1_555 1_555 1_555 yes
C(19A) C(18A) C(20A) 110.04(7) 1_555 1_555 1_555 yes
NI(1) C(1B) N(1A) 129.84(6) 1_555 1_555 1_555 yes
NI(1) C(1B) C(2B) 123.16(5) 1_555 1_555 1_555 yes
N(1A) C(1B) C(2B) 106.75(6) 1_555 1_555 1_555 yes
C(1B) C(2B) C(13B) 109.13(7) 1_555 1_555 1_555 yes
C(1B) C(2B) C(14B) 110.96(7) 1_555 1_555 1_555 yes
C(13B) C(2B) C(14B) 108.66(7) 1_555 1_555 1_555 yes
C(3B) C(4B) C(11B) 112.97(7) 1_555 1_555 1_555 yes
C(3B) C(4B) C(12B) 111.90(7) 1_555 1_555 1_555 yes
C(11B) C(4B) C(12B) 108.12(6) 1_555 1_555 1_555 yes
N(1A) C(5B) C(6B) 120.41(7) 1_555 1_555 1_555 yes
N(1A) C(5B) C(10B) 118.48(7) 1_555 1_555 1_555 yes
C(6B) C(5B) C(10B) 121.11(7) 1_555 1_555 1_555 yes
C(5B) C(6B) C(7B) 118.36(7) 1_555 1_555 1_555 yes
C(5B) C(6B) C(15B) 122.74(7) 1_555 1_555 1_555 yes
C(7B) C(6B) C(15B) 118.59(7) 1_555 1_555 1_555 yes
C(6B) C(7B) C(8B) 121.14(8) 1_555 1_555 1_555 yes
C(7B) C(8B) C(9B) 119.74(8) 1_555 1_555 1_555 yes
C(8B) C(9B) C(10B) 121.43(8) 1_555 1_555 1_555 yes
C(5B) C(10B) C(9B) 118.08(8) 1_555 1_555 1_555 yes
C(5B) C(10B) C(18B) 122.75(7) 1_555 1_555 1_555 yes
C(9B) C(10B) C(18B) 118.98(7) 1_555 1_555 1_555 yes
C(6B) C(15B) C(16B) 109.12(7) 1_555 1_555 1_555 yes
C(6B) C(15B) C(17B) 113.35(7) 1_555 1_555 1_555 yes
C(16B) C(15B) C(17B) 110.41(7) 1_555 1_555 1_555 yes
C(10B) C(18B) C(19B) 112.96(7) 1_555 1_555 1_555 yes
C(10B) C(18B) C(20B) 109.47(7) 1_555 1_555 1_555 yes
C(19B) C(18B) C(20B) 110.26(7) 1_555 1_555 1_555 yes

loop_
_space_group_symop_operation_xyz
+X,+Y,+Z
-X,-Y,-Z


