# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

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

data_H3Ind
_database_code_depnum_ccdc_archive 'CCDC 1431480'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'tetrakisvinylpyridine bisisothiocyanato nickel(II) diindene'


_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 N6 Ni1 S2, 2(C9 H8)'
_chemical_formula_sum            'C48 H44 N6 Ni S2'
_chemical_formula_weight         827.72

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.9052(11)
_cell_length_b                   15.7416(10)
_cell_length_c                   16.3948(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4362.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    87546
_cell_measurement_theta_min      1.768
_cell_measurement_theta_max      28.420

_exptl_crystal_description       orthorhombic
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.370
_exptl_absorpt_coefficient_mu    0.580
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87546
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.768
_diffrn_reflns_theta_max         28.420
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10914
_reflns_number_gt                10012
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_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 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 'Refined as a 2-component inversion twin'
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+1.2820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.285(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10914
_refine_ls_number_parameters     515
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.051
_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 0.77151(2) 0.55289(2) 0.95889(2) 0.03003(9) Uani 1 1 d . . . . .
S1 S 1.04840(5) 0.52956(7) 0.89582(7) 0.0560(2) Uani 1 1 d . . . . .
S2 S 0.49634(6) 0.48498(9) 0.95771(13) 0.0924(5) Uani 1 1 d . . . . .
N1 N 0.89329(13) 0.55249(14) 0.94950(19) 0.0355(5) Uani 1 1 d . . . . .
N2 N 0.64994(13) 0.54818(15) 0.9650(2) 0.0377(5) Uani 1 1 d . . . . .
N11 N 0.76880(13) 0.67699(16) 0.90953(14) 0.0326(5) Uani 1 1 d . . . . .
N21 N 0.77618(13) 0.60475(15) 1.07781(15) 0.0321(5) Uani 1 1 d . . . . .
N31 N 0.77657(14) 0.42851(16) 1.00825(15) 0.0340(5) Uani 1 1 d . . . . .
N41 N 0.76465(14) 0.50117(16) 0.83897(15) 0.0336(5) Uani 1 1 d . . . . .
C1 C 0.95733(16) 0.54266(17) 0.92701(17) 0.0319(5) Uani 1 1 d . . . . .
C2 C 0.58615(16) 0.52237(19) 0.9622(2) 0.0421(6) Uani 1 1 d . . . . .
C12 C 0.82569(17) 0.73310(18) 0.92754(18) 0.0357(6) Uani 1 1 d . . . . .
H12 H 0.8658 0.7165 0.9649 0.043 Uiso 1 1 calc R U . . .
C13 C 0.82932(17) 0.81385(19) 0.89472(19) 0.0371(6) Uani 1 1 d . . . . .
H13 H 0.8706 0.8516 0.9099 0.044 Uiso 1 1 calc R U . . .
C14 C 0.77137(17) 0.83926(19) 0.83883(18) 0.0354(6) Uani 1 1 d . . . . .
C15 C 0.71243(18) 0.7813(2) 0.82130(19) 0.0401(6) Uani 1 1 d . . . . .
H15 H 0.6714 0.7961 0.7843 0.048 Uiso 1 1 calc R U . . .
C16 C 0.71284(18) 0.7020(2) 0.85714(19) 0.0386(6) Uani 1 1 d . . . . .
H16 H 0.6715 0.6635 0.8440 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7710(2) 0.9242(2) 0.8013(2) 0.0456(8) Uani 1 1 d . . . . .
H17 H 0.7264 0.9385 0.7687 0.055 Uiso 1 1 calc R U . . .
C18 C 0.8259(3) 0.9816(2) 0.8086(3) 0.0623(10) Uani 1 1 d . . . . .
H18A H 0.8716 0.9702 0.8405 0.075 Uiso 1 1 calc R U . . .
H18B H 0.8204 1.0348 0.7819 0.075 Uiso 1 1 calc R U . . .
C22 C 0.83163(17) 0.5815(2) 1.13206(19) 0.0371(6) Uani 1 1 d . . . . .
H22 H 0.8718 0.5432 1.1150 0.044 Uiso 1 1 calc R U . . .
C23 C 0.83306(17) 0.6106(2) 1.21151(18) 0.0373(6) Uani 1 1 d . . . . .
H23 H 0.8732 0.5918 1.2478 0.045 Uiso 1 1 calc R U . . .
C24 C 0.77538(16) 0.66761(18) 1.23839(18) 0.0335(6) Uani 1 1 d . . . . .
C25 C 0.71879(17) 0.69227(19) 1.1813(2) 0.0376(6) Uani 1 1 d . . . . .
H25 H 0.6787 0.7316 1.1962 0.045 Uiso 1 1 calc R U . . .
C26 C 0.72088(16) 0.65973(19) 1.10340(19) 0.0361(6) Uani 1 1 d . . . . .
H26 H 0.6812 0.6771 1.0659 0.043 Uiso 1 1 calc R U . . .
C27 C 0.77013(19) 0.6999(2) 1.3224(2) 0.0438(7) Uani 1 1 d . . . . .
H27 H 0.7303 0.7408 1.3337 0.053 Uiso 1 1 calc R U . . .
C28 C 0.8159(3) 0.6769(4) 1.3828(3) 0.0774(14) Uani 1 1 d . . . . .
H28A H 0.8565 0.6362 1.3740 0.093 Uiso 1 1 calc R U . . .
H28B H 0.8086 0.7010 1.4354 0.093 Uiso 1 1 calc R U . . .
C32 C 0.82821(18) 0.3714(2) 0.97949(19) 0.0404(7) Uani 1 1 d . . . . .
H32 H 0.8621 0.3880 0.9361 0.049 Uiso 1 1 calc R U . . .
C33 C 0.83494(19) 0.2902(2) 1.0094(2) 0.0439(7) Uani 1 1 d . . . . .
H33 H 0.8720 0.2519 0.9861 0.053 Uiso 1 1 calc R U . . .
C34 C 0.78709(19) 0.2642(2) 1.0740(2) 0.0409(6) Uani 1 1 d . . . . .
C35 C 0.7340(2) 0.3237(2) 1.1040(2) 0.0428(7) Uani 1 1 d . . . . .
H35 H 0.7001 0.3092 1.1480 0.051 Uiso 1 1 calc R U . . .
C36 C 0.73025(17) 0.4040(2) 1.07017(19) 0.0378(6) Uani 1 1 d . . . . .
H36 H 0.6933 0.4435 1.0918 0.045 Uiso 1 1 calc R U . . .
C37 C 0.7914(3) 0.1784(2) 1.1088(3) 0.0582(9) Uani 1 1 d . . . . .
H37 H 0.7592 0.1672 1.1551 0.070 Uiso 1 1 calc R U . . .
C38 C 0.8348(3) 0.1169(3) 1.0824(4) 0.0889(18) Uani 1 1 d . . . . .
H38A H 0.8679 0.1251 1.0363 0.107 Uiso 1 1 calc R U . . .
H38B H 0.8336 0.0634 1.1091 0.107 Uiso 1 1 calc R U . . .
C42 C 0.81165(17) 0.5302(2) 0.77971(18) 0.0355(6) Uani 1 1 d . . . . .
H42 H 0.8485 0.5738 0.7926 0.043 Uiso 1 1 calc R U . . .
C43 C 0.80934(18) 0.5002(2) 0.70081(18) 0.0390(6) Uani 1 1 d . . . . .
H43 H 0.8436 0.5234 0.6606 0.047 Uiso 1 1 calc R U . . .
C44 C 0.7565(2) 0.4357(2) 0.6804(2) 0.0403(7) Uani 1 1 d . . . . .
C45 C 0.70764(19) 0.4055(2) 0.7420(2) 0.0408(6) Uani 1 1 d . . . . .
H45 H 0.6706 0.3615 0.7310 0.049 Uiso 1 1 calc R U . . .
C46 C 0.71330(19) 0.4400(2) 0.8197(2) 0.0386(6) Uani 1 1 d . . . . .
H46 H 0.6791 0.4191 0.8610 0.046 Uiso 1 1 calc R U . . .
C47 C 0.7509(2) 0.4002(3) 0.5974(2) 0.0555(9) Uani 1 1 d . U . . .
H47 H 0.7144 0.3552 0.5886 0.067 Uiso 1 1 calc R U . . .
C48 C 0.7920(4) 0.4261(6) 0.5359(3) 0.109(2) Uani 1 1 d . U . . .
H48A H 0.8290 0.4710 0.5425 0.131 Uiso 1 1 calc R U . . .
H48B H 0.7853 0.4002 0.4840 0.131 Uiso 1 1 calc R U . . .
C1A C 1.0200(3) 0.1381(4) 1.1863(4) 0.0790(14) Uani 1 1 d . . . . .
H1A1 H 0.9801 0.1006 1.1608 0.095 Uiso 1 1 calc R U . . .
H1A2 H 1.0724 0.1101 1.1844 0.095 Uiso 1 1 calc R U . . .
C2A C 0.9975(3) 0.1610(4) 1.2713(3) 0.0845(18) Uani 1 1 d . . . . .
H2A H 0.9903 0.1206 1.3137 0.101 Uiso 1 1 calc R U . . .
C3A C 0.9887(3) 0.2437(4) 1.2811(3) 0.0710(13) Uani 1 1 d . . . . .
H3A H 0.9753 0.2708 1.3310 0.085 Uiso 1 1 calc R U . . .
C4A C 0.9987(2) 0.3720(3) 1.1830(3) 0.0647(11) Uani 1 1 d . . . . .
H4A H 0.9853 0.4139 1.2224 0.078 Uiso 1 1 calc R U . . .
C5A C 1.0147(2) 0.3943(3) 1.1037(3) 0.0638(10) Uani 1 1 d . . . . .
H5A H 1.0116 0.4522 1.0878 0.077 Uiso 1 1 calc R U . . .
C6A C 1.0351(2) 0.3338(3) 1.0473(3) 0.0626(10) Uani 1 1 d . . . . .
H6A H 1.0467 0.3507 0.9930 0.075 Uiso 1 1 calc R U . . .
C7A C 1.0390(3) 0.2488(3) 1.0677(3) 0.0687(11) Uani 1 1 d . . . . .
H7A H 1.0534 0.2080 1.0278 0.082 Uiso 1 1 calc R U . . .
C31A C 1.0026(2) 0.2872(3) 1.2040(2) 0.0573(10) Uani 1 1 d . . . . .
C71A C 1.0221(2) 0.2235(3) 1.1459(3) 0.0610(10) Uani 1 1 d . . . . .
C1B C 0.9955(3) 0.8561(5) 1.1109(4) 0.1003(18) Uani 1 1 d D U . . .
H1B1 H 0.9416 0.8808 1.1094 0.120 Uiso 1 1 calc R U . . .
H1B2 H 1.0353 0.9021 1.1072 0.120 Uiso 1 1 calc R U . . .
C2B C 1.0066(3) 0.7931(6) 1.0492(5) 0.110(2) Uani 1 1 d . U . . .
H2B H 1.0031 0.8092 0.9934 0.132 Uiso 1 1 calc R U . . .
C3B C 1.0221(4) 0.7097(7) 1.0685(5) 0.129(3) Uani 1 1 d D U . . .
H3B H 1.0306 0.6615 1.0348 0.155 Uiso 1 1 calc R U . . .
C4B C 1.0343(4) 0.6579(5) 1.2030(9) 0.149(3) Uani 1 1 d . U . . .
H4B H 1.0440 0.6026 1.1821 0.179 Uiso 1 1 calc R U . . .
C5B C 1.0328(5) 0.6813(9) 1.2943(9) 0.165(5) Uani 1 1 d . U . . .
H5B H 1.0414 0.6381 1.3338 0.198 Uiso 1 1 calc R U . . .
C6B C 1.0191(4) 0.7658(9) 1.3211(5) 0.144(4) Uani 1 1 d . U . . .
H6B H 1.0191 0.7771 1.3780 0.173 Uiso 1 1 calc R U . . .
C7B C 1.0057(3) 0.8323(7) 1.2679(4) 0.117(2) Uani 1 1 d . U . . .
H7B H 0.9964 0.8895 1.2841 0.140 Uiso 1 1 calc R U . . .
C31B C 1.0213(3) 0.7193(4) 1.1626(5) 0.103(2) Uani 1 1 d D U . . .
C71B C 1.0077(2) 0.8025(3) 1.1826(3) 0.0695(11) Uani 1 1 d D 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 N2 2.059(2) . ?
Ni1 N1 2.065(2) . ?
Ni1 N11 2.115(2) . ?
Ni1 N21 2.115(2) . ?
Ni1 N31 2.120(3) . ?
Ni1 N41 2.131(2) . ?
S1 C1 1.635(3) . ?
S2 C2 1.630(3) . ?
N1 C1 1.154(4) . ?
N2 C2 1.153(4) . ?
N11 C16 1.337(4) . ?
N11 C12 1.339(4) . ?
N21 C26 1.341(4) . ?
N21 C22 1.343(4) . ?
N31 C32 1.339(4) . ?
N31 C36 1.339(4) . ?
N41 C46 1.335(4) . ?
N41 C42 1.336(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 C17 1.472(5) . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.301(6) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
C22 C23 1.381(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(4) . ?
C24 C27 1.471(4) . ?
C25 C26 1.377(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.308(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9500 . ?
C28 H28B 0.9500 . ?
C32 C33 1.374(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(5) . ?
C34 C37 1.468(5) . ?
C35 C36 1.381(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.290(6) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9500 . ?
C38 H38B 0.9500 . ?
C42 C43 1.378(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(5) . ?
C44 C47 1.473(5) . ?
C45 C46 1.388(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.292(7) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9500 . ?
C48 H48B 0.9500 . ?
C1A C2A 1.489(8) . ?
C1A C71A 1.499(7) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.320(9) . ?
C2A H2A 0.9500 . ?
C3A C31A 1.457(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.373(6) . ?
C4A C31A 1.381(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.372(7) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.381(7) . ?
C6A H6A 0.9500 . ?
C7A C71A 1.373(6) . ?
C7A H7A 0.9500 . ?
C31A C71A 1.420(6) . ?
C1B C2B 1.430(9) . ?
C1B C71B 1.462(8) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C3B 1.374(13) . ?
C2B H2B 0.9500 . ?
C3B C31B 1.550(10) . ?
C3B H3B 0.9500 . ?
C4B C31B 1.193(11) . ?
C4B C5B 1.542(18) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.419(16) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.381(13) . ?
C6B H6B 0.9500 . ?
C7B C71B 1.476(9) . ?
C7B H7B 0.9500 . ?
C31B C71B 1.370(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 177.32(11) . . ?
N2 Ni1 N11 91.74(9) . . ?
N1 Ni1 N11 89.76(9) . . ?
N2 Ni1 N21 90.34(11) . . ?
N1 Ni1 N21 91.88(10) . . ?
N11 Ni1 N21 89.83(9) . . ?
N2 Ni1 N31 89.33(10) . . ?
N1 Ni1 N31 89.16(9) . . ?
N11 Ni1 N31 178.92(9) . . ?
N21 Ni1 N31 90.18(10) . . ?
N2 Ni1 N41 88.69(11) . . ?
N1 Ni1 N41 89.10(11) . . ?
N11 Ni1 N41 89.93(9) . . ?
N21 Ni1 N41 178.99(9) . . ?
N31 Ni1 N41 90.09(10) . . ?
C1 N1 Ni1 163.7(3) . . ?
C2 N2 Ni1 160.7(2) . . ?
C16 N11 C12 117.1(3) . . ?
C16 N11 Ni1 122.2(2) . . ?
C12 N11 Ni1 120.63(18) . . ?
C26 N21 C22 117.1(3) . . ?
C26 N21 Ni1 120.75(19) . . ?
C22 N21 Ni1 122.1(2) . . ?
C32 N31 C36 117.1(3) . . ?
C32 N31 Ni1 120.78(19) . . ?
C36 N31 Ni1 122.1(2) . . ?
C46 N41 C42 117.5(3) . . ?
C46 N41 Ni1 122.0(2) . . ?
C42 N41 Ni1 120.5(2) . . ?
N1 C1 S1 179.4(3) . . ?
N2 C2 S2 179.4(4) . . ?
N11 C12 C13 123.6(3) . . ?
N11 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 116.9(3) . . ?
C15 C14 C17 120.7(3) . . ?
C13 C14 C17 122.4(3) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N11 C16 C15 122.9(3) . . ?
N11 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C18 C17 C14 126.1(3) . . ?
C18 C17 H17 117.0 . . ?
C14 C17 H17 117.0 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
N21 C22 C23 123.1(3) . . ?
N21 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 116.5(3) . . ?
C25 C24 C27 119.4(3) . . ?
C23 C24 C27 124.1(3) . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
N21 C26 C25 123.2(3) . . ?
N21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C28 C27 C24 125.3(3) . . ?
C28 C27 H27 117.4 . . ?
C24 C27 H27 117.4 . . ?
C27 C28 H28A 120.0 . . ?
C27 C28 H28B 120.0 . . ?
H28A C28 H28B 120.0 . . ?
N31 C32 C33 123.6(3) . . ?
N31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 116.5(3) . . ?
C35 C34 C37 121.1(3) . . ?
C33 C34 C37 122.4(3) . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
N31 C36 C35 122.7(3) . . ?
N31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C38 C37 C34 126.1(4) . . ?
C38 C37 H37 117.0 . . ?
C34 C37 H37 117.0 . . ?
C37 C38 H38A 120.0 . . ?
C37 C38 H38B 120.0 . . ?
H38A C38 H38B 120.0 . . ?
N41 C42 C43 123.3(3) . . ?
N41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C42 C43 C44 119.6(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 117.1(3) . . ?
C45 C44 C47 120.2(3) . . ?
C43 C44 C47 122.7(3) . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
N41 C46 C45 123.0(3) . . ?
N41 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C48 C47 C44 124.6(4) . . ?
C48 C47 H47 117.7 . . ?
C44 C47 H47 117.7 . . ?
C47 C48 H48A 120.0 . . ?
C47 C48 H48B 120.0 . . ?
H48A C48 H48B 120.0 . . ?
C2A C1A C71A 101.7(5) . . ?
C2A C1A H1A1 111.4 . . ?
C71A C1A H1A1 111.4 . . ?
C2A C1A H1A2 111.4 . . ?
C71A C1A H1A2 111.4 . . ?
H1A1 C1A H1A2 109.3 . . ?
C3A C2A C1A 112.4(5) . . ?
C3A C2A H2A 123.8 . . ?
C1A C2A H2A 123.8 . . ?
C2A C3A C31A 109.8(5) . . ?
C2A C3A H3A 125.1 . . ?
C31A C3A H3A 125.1 . . ?
C5A C4A C31A 118.2(5) . . ?
C5A C4A H4A 120.9 . . ?
C31A C4A H4A 120.9 . . ?
C6A C5A C4A 120.7(5) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C5A C6A C7A 121.4(4) . . ?
C5A C6A H6A 119.3 . . ?
C7A C6A H6A 119.3 . . ?
C71A C7A C6A 119.9(5) . . ?
C71A C7A H7A 120.1 . . ?
C6A C7A H7A 120.1 . . ?
C4A C31A C71A 121.8(4) . . ?
C4A C31A C3A 131.5(4) . . ?
C71A C31A C3A 106.7(4) . . ?
C7A C71A C31A 118.0(4) . . ?
C7A C71A C1A 132.6(5) . . ?
C31A C71A C1A 109.4(4) . . ?
C2B C1B C71B 98.6(7) . . ?
C2B C1B H1B1 112.0 . . ?
C71B C1B H1B1 112.0 . . ?
C2B C1B H1B2 112.0 . . ?
C71B C1B H1B2 112.0 . . ?
H1B1 C1B H1B2 109.7 . . ?
C3B C2B C1B 121.6(8) . . ?
C3B C2B H2B 119.2 . . ?
C1B C2B H2B 119.2 . . ?
C2B C3B C31B 97.7(6) . . ?
C2B C3B H3B 131.1 . . ?
C31B C3B H3B 131.1 . . ?
C31B C4B C5B 110.1(10) . . ?
C31B C4B H4B 125.0 . . ?
C5B C4B H4B 125.0 . . ?
C6B C5B C4B 121.8(9) . . ?
C6B C5B H5B 119.1 . . ?
C4B C5B H5B 119.1 . . ?
C7B C6B C5B 122.8(9) . . ?
C7B C6B H6B 118.6 . . ?
C5B C6B H6B 118.6 . . ?
C6B C7B C71B 110.6(9) . . ?
C6B C7B H7B 124.7 . . ?
C71B C7B H7B 124.7 . . ?
C4B C31B C71B 132.2(10) . . ?
C4B C31B C3B 118.3(9) . . ?
C71B C31B C3B 109.5(7) . . ?
C31B C71B C1B 112.5(6) . . ?
C31B C71B C7B 122.4(6) . . ?
C1B C71B C7B 125.1(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
C16 N11 C12 C13 -0.4(4) . . . . ?
Ni1 N11 C12 C13 177.1(2) . . . . ?
N11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C12 C13 C14 C17 179.9(3) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C17 C14 C15 C16 -179.5(3) . . . . ?
C12 N11 C16 C15 0.8(4) . . . . ?
Ni1 N11 C16 C15 -176.7(2) . . . . ?
C14 C15 C16 N11 -0.1(5) . . . . ?
C15 C14 C17 C18 -174.8(4) . . . . ?
C13 C14 C17 C18 6.7(6) . . . . ?
C26 N21 C22 C23 0.9(5) . . . . ?
Ni1 N21 C22 C23 -176.0(2) . . . . ?
N21 C22 C23 C24 -0.7(5) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C22 C23 C24 C27 177.8(3) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C27 C24 C25 C26 -177.2(3) . . . . ?
C22 N21 C26 C25 -0.1(4) . . . . ?
Ni1 N21 C26 C25 176.7(2) . . . . ?
C24 C25 C26 N21 -0.8(5) . . . . ?
C25 C24 C27 C28 174.8(4) . . . . ?
C23 C24 C27 C28 -3.2(6) . . . . ?
C36 N31 C32 C33 0.9(5) . . . . ?
Ni1 N31 C32 C33 179.3(3) . . . . ?
N31 C32 C33 C34 -1.1(5) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C32 C33 C34 C37 -179.9(3) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C37 C34 C35 C36 -179.5(3) . . . . ?
C32 N31 C36 C35 -0.2(5) . . . . ?
Ni1 N31 C36 C35 -178.7(2) . . . . ?
C34 C35 C36 N31 -0.2(5) . . . . ?
C35 C34 C37 C38 175.4(5) . . . . ?
C33 C34 C37 C38 -4.1(7) . . . . ?
C46 N41 C42 C43 0.0(4) . . . . ?
Ni1 N41 C42 C43 -179.1(2) . . . . ?
N41 C42 C43 C44 -0.7(5) . . . . ?
C42 C43 C44 C45 0.7(5) . . . . ?
C42 C43 C44 C47 -179.8(3) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
C47 C44 C45 C46 -179.5(3) . . . . ?
C42 N41 C46 C45 0.7(5) . . . . ?
Ni1 N41 C46 C45 179.9(2) . . . . ?
C44 C45 C46 N41 -0.7(5) . . . . ?
C45 C44 C47 C48 177.7(6) . . . . ?
C43 C44 C47 C48 -1.7(8) . . . . ?
C71A C1A C2A C3A -0.7(6) . . . . ?
C1A C2A C3A C31A 1.0(6) . . . . ?
C31A C4A C5A C6A -0.9(6) . . . . ?
C4A C5A C6A C7A 1.0(6) . . . . ?
C5A C6A C7A C71A 0.2(7) . . . . ?
C5A C4A C31A C71A -0.4(6) . . . . ?
C5A C4A C31A C3A -179.5(4) . . . . ?
C2A C3A C31A C4A 178.3(4) . . . . ?
C2A C3A C31A C71A -0.9(5) . . . . ?
C6A C7A C71A C31A -1.4(6) . . . . ?
C6A C7A C71A C1A 179.1(5) . . . . ?
C4A C31A C71A C7A 1.5(6) . . . . ?
C3A C31A C71A C7A -179.2(4) . . . . ?
C4A C31A C71A C1A -178.9(4) . . . . ?
C3A C31A C71A C1A 0.4(5) . . . . ?
C2A C1A C71A C7A 179.7(5) . . . . ?
C2A C1A C71A C31A 0.1(5) . . . . ?
C71B C1B C2B C3B 1.1(7) . . . . ?
C1B C2B C3B C31B -0.1(7) . . . . ?
C31B C4B C5B C6B -1.1(10) . . . . ?
C4B C5B C6B C7B 0.4(12) . . . . ?
C5B C6B C7B C71B 0.2(9) . . . . ?
C5B C4B C31B C71B 1.4(10) . . . . ?
C5B C4B C31B C3B 178.6(5) . . . . ?
C2B C3B C31B C4B -178.8(6) . . . . ?
C2B C3B C31B C71B -1.1(6) . . . . ?
C4B C31B C71B C1B 179.2(7) . . . . ?
C3B C31B C71B C1B 1.9(6) . . . . ?
C4B C31B C71B C7B -1.0(9) . . . . ?
C3B C31B C71B C7B -178.3(4) . . . . ?
C2B C1B C71B C31B -1.8(6) . . . . ?
C2B C1B C71B C7B 178.5(5) . . . . ?
C6B C7B C71B C31B 0.0(7) . . . . ?
C6B C7B C71B C1B 179.7(5) . . . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_H3NAP
_database_code_depnum_ccdc_archive 'CCDC 1431481'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tetrakisvinylpyridine bisisothiocyanato nickel(II) dinaphthalene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 N6 Ni1 S2, 2(C10 H8)'
_chemical_formula_sum            'C50 H44 N6 Ni S2'
_chemical_formula_weight         851.74

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.8137(18)
_cell_length_b                   16.1198(19)
_cell_length_c                   16.3865(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4441.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    32257
_cell_measurement_theta_min      1.750
_cell_measurement_theta_max      28.365

_exptl_crystal_description       orthorhombic
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    None
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.572
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32257
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.750
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10039
_reflns_number_gt                7181
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_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 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 'Refined as a 2-component inversion twin'
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.336(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10039
_refine_ls_number_parameters     533
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.27053(2) 0.43717(3) 0.29970(3) 0.03078(11) Uani 1 1 d . . . . .
S1 S -0.00793(6) 0.49143(7) 0.33511(7) 0.0452(3) Uani 1 1 d . . . . .
S2 S 0.54237(6) 0.49369(7) 0.23740(7) 0.0474(3) Uani 1 1 d . . . . .
C1 C 0.0832(2) 0.4609(2) 0.31795(19) 0.0308(8) Uani 1 1 d . . . . .
C2 C 0.4549(2) 0.4631(2) 0.2687(2) 0.0297(8) Uani 1 1 d . . . . .
N11 N 0.26368(17) 0.4864(2) 0.17957(18) 0.0346(7) Uani 1 1 d . . . . .
N21 N 0.27253(16) 0.5588(2) 0.34884(18) 0.0340(7) Uani 1 1 d . . . . .
N31 N 0.27093(15) 0.3159(2) 0.25085(17) 0.0321(7) Uani 1 1 d . . . . .
N41 N 0.27568(16) 0.3863(2) 0.41818(18) 0.0329(7) Uani 1 1 d . . . . .
N1 N 0.14766(15) 0.4393(2) 0.3062(2) 0.0371(7) Uani 1 1 d . . . . .
N2 N 0.39301(15) 0.4417(2) 0.2911(2) 0.0348(7) Uani 1 1 d . . . . .
C12 C 0.3119(2) 0.4580(2) 0.1204(2) 0.0331(8) Uani 1 1 d . . . . .
H12 H 0.3499 0.4167 0.1340 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3092(2) 0.4858(3) 0.0416(2) 0.0373(9) Uani 1 1 d . . . . .
H13 H 0.3442 0.4630 0.0020 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2552(2) 0.5474(3) 0.0191(2) 0.0390(9) Uani 1 1 d . . . . .
C15 C 0.2062(2) 0.5773(3) 0.0809(2) 0.0414(10) Uani 1 1 d . . . . .
H15 H 0.1688 0.6200 0.0695 0.050 Uiso 1 1 calc R U . . .
C16 C 0.2118(2) 0.5451(3) 0.1587(3) 0.0390(9) Uani 1 1 d . . . . .
H16 H 0.1770 0.5659 0.1994 0.047 Uiso 1 1 calc R U . . .
C17 C 0.2481(3) 0.5787(4) -0.0644(3) 0.0518(12) Uani 1 1 d . . . . .
H17 H 0.2158 0.6262 -0.0732 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2838(3) 0.5452(4) -0.1284(3) 0.0791(19) Uani 1 1 d . . . . .
H18A H 0.3165 0.4977 -0.1218 0.095 Uiso 1 1 calc R U . . .
H18B H 0.2766 0.5687 -0.1811 0.095 Uiso 1 1 calc R U . . .
C22 C 0.3220(2) 0.6171(2) 0.3182(2) 0.0368(9) Uani 1 1 d . . . . .
H22 H 0.3547 0.6026 0.2732 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3273(2) 0.6961(3) 0.3486(2) 0.0391(9) Uani 1 1 d . . . . .
H23 H 0.3628 0.7349 0.3245 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2806(2) 0.7192(3) 0.4148(2) 0.0379(9) Uani 1 1 d . . . . .
C25 C 0.2294(2) 0.6602(3) 0.4454(2) 0.0399(10) Uani 1 1 d . . . . .
H25 H 0.1957 0.6735 0.4901 0.048 Uiso 1 1 calc R U . . .
C26 C 0.2266(2) 0.5824(3) 0.4116(2) 0.0377(10) Uani 1 1 d . . . . .
H26 H 0.1904 0.5432 0.4338 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2846(3) 0.8028(3) 0.4512(3) 0.0530(12) Uani 1 1 d . . . . .
H27 H 0.2472 0.8152 0.4929 0.064 Uiso 1 1 calc R U . . .
C28 C 0.3342(3) 0.8608(3) 0.4317(3) 0.0715(15) Uani 1 1 d . . . . .
H28A H 0.3727 0.8513 0.3903 0.086 Uiso 1 1 calc R U . . .
H28B H 0.3321 0.9128 0.4588 0.086 Uiso 1 1 calc R U . . .
C32 C 0.3254(2) 0.2600(2) 0.2729(2) 0.0353(9) Uani 1 1 d . . . . .
H32 H 0.3644 0.2759 0.3118 0.042 Uiso 1 1 calc R U . . .
C33 C 0.32817(19) 0.1802(2) 0.2424(2) 0.0368(9) Uani 1 1 d . . . . .
H33 H 0.3677 0.1424 0.2607 0.044 Uiso 1 1 calc R U . . .
C34 C 0.2724(2) 0.1555(3) 0.1843(2) 0.0360(9) Uani 1 1 d . . . . .
C35 C 0.2164(2) 0.2141(3) 0.1612(2) 0.0404(10) Uani 1 1 d . . . . .
H35 H 0.1773 0.2003 0.1216 0.049 Uiso 1 1 calc R U . . .
C36 C 0.2173(2) 0.2923(3) 0.1953(2) 0.0380(9) Uani 1 1 d . . . . .
H36 H 0.1781 0.3311 0.1785 0.046 Uiso 1 1 calc R U . . .
C37 C 0.2702(2) 0.0717(3) 0.1485(3) 0.0446(11) Uani 1 1 d . . . . .
H37 H 0.2295 0.0608 0.1098 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3191(3) 0.0108(3) 0.1649(3) 0.0598(12) Uani 1 1 d . . . . .
H38A H 0.3609 0.0188 0.2032 0.072 Uiso 1 1 calc R U . . .
H38B H 0.3129 -0.0413 0.1386 0.072 Uiso 1 1 calc R U . . .
C42 C 0.3296(2) 0.4104(2) 0.4737(2) 0.0348(8) Uani 1 1 d . . . . .
H42 H 0.3685 0.4499 0.4577 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3317(2) 0.3810(3) 0.5526(2) 0.0365(9) Uani 1 1 d . . . . .
H43 H 0.3703 0.4011 0.5899 0.044 Uiso 1 1 calc R U . . .
C44 C 0.2764(2) 0.3211(3) 0.5773(2) 0.0362(9) Uani 1 1 d . . . . .
C45 C 0.2223(2) 0.2952(3) 0.5186(3) 0.0393(9) Uani 1 1 d . . . . .
H45 H 0.1843 0.2536 0.5317 0.047 Uiso 1 1 calc R U . . .
C46 C 0.2232(2) 0.3289(3) 0.4420(2) 0.0371(9) Uani 1 1 d . . . . .
H46 H 0.1846 0.3105 0.4037 0.044 Uiso 1 1 calc R U . . .
C47 C 0.2725(2) 0.2881(3) 0.6608(3) 0.0477(11) Uani 1 1 d . . . . .
H47 H 0.2349 0.2452 0.6705 0.057 Uiso 1 1 calc R U . . .
C48 C 0.3150(3) 0.3114(4) 0.7224(3) 0.0794(18) Uani 1 1 d . . . . .
H48A H 0.3534 0.3541 0.7159 0.095 Uiso 1 1 calc R U . . .
H48B H 0.3078 0.2859 0.7741 0.095 Uiso 1 1 calc R U . . .
C1A C 0.5264(2) 0.2687(3) 0.6586(3) 0.0501(12) Uani 1 1 d . . . . .
H1A H 0.5343 0.3142 0.6946 0.060 Uiso 1 1 calc R U . . .
C2A C 0.5164(2) 0.1915(3) 0.6894(3) 0.0549(12) Uani 1 1 d . . . . .
H2A H 0.5174 0.1834 0.7468 0.066 Uiso 1 1 calc R U . . .
C3A C 0.5048(2) 0.1237(3) 0.6379(3) 0.0534(12) Uani 1 1 d . . . . .
H3A H 0.4989 0.0698 0.6606 0.064 Uiso 1 1 calc R U . . .
C4A C 0.5019(2) 0.1338(3) 0.5555(3) 0.0444(11) Uani 1 1 d . . . . .
H4A H 0.4929 0.0873 0.5211 0.053 Uiso 1 1 calc R U . . .
C5A C 0.5114(2) 0.2268(3) 0.4352(3) 0.0462(11) Uani 1 1 d . . . . .
H5A H 0.5017 0.1815 0.3996 0.055 Uiso 1 1 calc R U . . .
C6A C 0.5243(2) 0.3027(3) 0.4038(3) 0.0532(12) Uani 1 1 d . . . . .
H6A H 0.5243 0.3105 0.3464 0.064 Uiso 1 1 calc R U . . .
C7A C 0.5379(2) 0.3709(3) 0.4562(3) 0.0549(12) Uani 1 1 d . . . . .
H7A H 0.5474 0.4243 0.4336 0.066 Uiso 1 1 calc R U . . .
C8A C 0.5376(2) 0.3611(3) 0.5382(3) 0.0495(11) Uani 1 1 d . . . . .
H8A H 0.5459 0.4078 0.5725 0.059 Uiso 1 1 calc R U . . .
C41A C 0.5121(2) 0.2135(3) 0.5207(2) 0.0382(9) Uani 1 1 d . . . . .
C81A C 0.5251(2) 0.2823(3) 0.5733(3) 0.0375(9) Uani 1 1 d . . . . .
C1B C 0.5123(2) 0.2757(3) 0.1393(3) 0.0519(12) Uani 1 1 d . . . . .
H1B H 0.5215 0.3214 0.1747 0.062 Uiso 1 1 calc R U . . .
C2B C 0.5129(3) 0.1971(4) 0.1695(3) 0.0579(13) Uani 1 1 d . . . . .
H2B H 0.5237 0.1880 0.2257 0.070 Uiso 1 1 calc R U . . .
C3B C 0.4981(3) 0.1307(3) 0.1190(3) 0.0602(13) Uani 1 1 d . . . . .
H3B H 0.4993 0.0761 0.1410 0.072 Uiso 1 1 calc R U . . .
C4B C 0.4817(3) 0.1414(4) 0.0381(3) 0.0623(14) Uani 1 1 d . . . . .
H4B H 0.4707 0.0947 0.0046 0.075 Uiso 1 1 calc R U . . .
C5B C 0.4654(2) 0.2375(4) -0.0789(3) 0.0589(13) Uani 1 1 d . . . . .
H5B H 0.4526 0.1923 -0.1136 0.071 Uiso 1 1 calc R U . . .
C6B C 0.4682(3) 0.3144(4) -0.1097(3) 0.0615(14) Uani 1 1 d . . . . .
H6B H 0.4573 0.3232 -0.1660 0.074 Uiso 1 1 calc R U . . .
C7B C 0.4872(3) 0.3824(4) -0.0593(3) 0.0607(14) Uani 1 1 d . . . . .
H7B H 0.4902 0.4366 -0.0819 0.073 Uiso 1 1 calc R U . . .
C8B C 0.5014(2) 0.3706(3) 0.0220(3) 0.0540(12) Uani 1 1 d . . . . .
H8B H 0.5135 0.4166 0.0560 0.065 Uiso 1 1 calc R U . . .
C41B C 0.4810(2) 0.2228(3) 0.0038(3) 0.0417(10) Uani 1 1 d . . . . .
C81B C 0.4979(2) 0.2895(3) 0.0556(2) 0.0396(10) 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
Ni1 N2 2.066(3) . ?
Ni1 N1 2.069(3) . ?
Ni1 N41 2.109(3) . ?
Ni1 N31 2.112(3) . ?
Ni1 N21 2.119(3) . ?
Ni1 N11 2.125(3) . ?
S1 C1 1.633(4) . ?
S2 C2 1.633(4) . ?
C1 N1 1.155(4) . ?
C2 N2 1.156(4) . ?
N11 C16 1.332(5) . ?
N11 C12 1.344(5) . ?
N21 C26 1.341(5) . ?
N21 C22 1.352(5) . ?
N31 C32 1.335(5) . ?
N31 C36 1.337(4) . ?
N41 C46 1.337(5) . ?
N41 C42 1.341(4) . ?
C12 C13 1.366(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(6) . ?
C14 C17 1.464(6) . ?
C15 C16 1.379(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.323(7) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
C22 C23 1.371(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(6) . ?
C24 C27 1.475(6) . ?
C25 C26 1.372(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.292(7) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9500 . ?
C28 H28B 0.9500 . ?
C32 C33 1.381(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(5) . ?
C34 C37 1.474(6) . ?
C35 C36 1.378(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.308(6) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9500 . ?
C38 H38B 0.9500 . ?
C42 C43 1.378(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.399(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(5) . ?
C44 C47 1.469(5) . ?
C45 C46 1.368(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.291(6) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9500 . ?
C48 H48B 0.9500 . ?
C1A C2A 1.353(7) . ?
C1A C81A 1.415(6) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.395(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.361(6) . ?
C3A H3A 0.9500 . ?
C4A C41A 1.415(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.344(7) . ?
C5A C41A 1.418(6) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.414(7) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.352(6) . ?
C7A H7A 0.9500 . ?
C8A C81A 1.410(6) . ?
C8A H8A 0.9500 . ?
C41A C81A 1.422(6) . ?
C1B C2B 1.360(7) . ?
C1B C81B 1.411(6) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.375(7) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.366(7) . ?
C3B H3B 0.9500 . ?
C4B C41B 1.427(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.339(7) . ?
C5B C41B 1.401(6) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.410(7) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.366(6) . ?
C7B H7B 0.9500 . ?
C8B C81B 1.421(6) . ?
C8B H8B 0.9500 . ?
C41B C81B 1.398(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 176.88(13) . . ?
N2 Ni1 N41 92.05(12) . . ?
N1 Ni1 N41 90.02(13) . . ?
N2 Ni1 N31 90.19(11) . . ?
N1 Ni1 N31 92.16(12) . . ?
N41 Ni1 N31 89.38(12) . . ?
N2 Ni1 N21 88.72(12) . . ?
N1 Ni1 N21 88.93(12) . . ?
N41 Ni1 N21 90.52(12) . . ?
N31 Ni1 N21 178.90(10) . . ?
N2 Ni1 N11 88.70(12) . . ?
N1 Ni1 N11 89.26(13) . . ?
N41 Ni1 N11 178.79(13) . . ?
N31 Ni1 N11 89.68(12) . . ?
N21 Ni1 N11 90.44(12) . . ?
N1 C1 S1 179.7(4) . . ?
N2 C2 S2 179.8(4) . . ?
C16 N11 C12 116.8(3) . . ?
C16 N11 Ni1 122.6(3) . . ?
C12 N11 Ni1 120.6(3) . . ?
C26 N21 C22 116.2(3) . . ?
C26 N21 Ni1 123.0(3) . . ?
C22 N21 Ni1 120.8(2) . . ?
C32 N31 C36 117.0(3) . . ?
C32 N31 Ni1 121.7(2) . . ?
C36 N31 Ni1 121.3(3) . . ?
C46 N41 C42 116.6(3) . . ?
C46 N41 Ni1 120.7(2) . . ?
C42 N41 Ni1 122.7(3) . . ?
C1 N1 Ni1 162.0(3) . . ?
C2 N2 Ni1 158.4(3) . . ?
N11 C12 C13 123.4(4) . . ?
N11 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 116.1(4) . . ?
C15 C14 C17 120.9(4) . . ?
C13 C14 C17 123.0(4) . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N11 C16 C15 123.4(4) . . ?
N11 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C18 C17 C14 124.4(5) . . ?
C18 C17 H17 117.8 . . ?
C14 C17 H17 117.8 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
N21 C22 C23 123.5(3) . . ?
N21 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 116.9(4) . . ?
C25 C24 C27 120.8(4) . . ?
C23 C24 C27 122.4(4) . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
N21 C26 C25 123.3(4) . . ?
N21 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C28 C27 C24 126.1(4) . . ?
C28 C27 H27 116.9 . . ?
C24 C27 H27 116.9 . . ?
C27 C28 H28A 120.0 . . ?
C27 C28 H28B 120.0 . . ?
H28A C28 H28B 120.0 . . ?
N31 C32 C33 123.7(3) . . ?
N31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C32 C33 C34 119.3(4) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 116.7(4) . . ?
C35 C34 C37 119.9(4) . . ?
C33 C34 C37 123.3(4) . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
N31 C36 C35 123.0(4) . . ?
N31 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C38 C37 C34 126.2(4) . . ?
C38 C37 H37 116.9 . . ?
C34 C37 H37 116.9 . . ?
C37 C38 H38A 120.0 . . ?
C37 C38 H38B 120.0 . . ?
H38A C38 H38B 120.0 . . ?
N41 C42 C43 123.7(4) . . ?
N41 C42 H42 118.2 . . ?
C43 C42 H42 118.2 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 116.2(3) . . ?
C45 C44 C47 120.5(4) . . ?
C43 C44 C47 123.3(4) . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
N41 C46 C45 123.4(3) . . ?
N41 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C48 C47 C44 126.7(4) . . ?
C48 C47 H47 116.7 . . ?
C44 C47 H47 116.7 . . ?
C47 C48 H48A 120.0 . . ?
C47 C48 H48B 120.0 . . ?
H48A C48 H48B 120.0 . . ?
C2A C1A C81A 120.6(4) . . ?
C2A C1A H1A 119.7 . . ?
C81A C1A H1A 119.7 . . ?
C1A C2A C3A 120.8(4) . . ?
C1A C2A H2A 119.6 . . ?
C3A C2A H2A 119.6 . . ?
C4A C3A C2A 120.7(4) . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A H3A 119.6 . . ?
C3A C4A C41A 120.2(4) . . ?
C3A C4A H4A 119.9 . . ?
C41A C4A H4A 119.9 . . ?
C6A C5A C41A 121.0(4) . . ?
C6A C5A H5A 119.5 . . ?
C41A C5A H5A 119.5 . . ?
C5A C6A C7A 120.1(4) . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A H6A 119.9 . . ?
C8A C7A C6A 120.7(4) . . ?
C8A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C7A C8A C81A 120.8(4) . . ?
C7A C8A H8A 119.6 . . ?
C81A C8A H8A 119.6 . . ?
C4A C41A C5A 122.3(4) . . ?
C4A C41A C81A 118.9(4) . . ?
C5A C41A C81A 118.9(4) . . ?
C8A C81A C1A 122.8(4) . . ?
C8A C81A C41A 118.5(4) . . ?
C1A C81A C41A 118.7(4) . . ?
C2B C1B C81B 120.1(5) . . ?
C2B C1B H1B 119.9 . . ?
C81B C1B H1B 119.9 . . ?
C1B C2B C3B 120.3(5) . . ?
C1B C2B H2B 119.8 . . ?
C3B C2B H2B 119.8 . . ?
C4B C3B C2B 121.5(5) . . ?
C4B C3B H3B 119.3 . . ?
C2B C3B H3B 119.3 . . ?
C3B C4B C41B 120.0(5) . . ?
C3B C4B H4B 120.0 . . ?
C41B C4B H4B 120.0 . . ?
C6B C5B C41B 121.0(5) . . ?
C6B C5B H5B 119.5 . . ?
C41B C5B H5B 119.5 . . ?
C5B C6B C7B 120.4(4) . . ?
C5B C6B H6B 119.8 . . ?
C7B C6B H6B 119.8 . . ?
C8B C7B C6B 120.2(5) . . ?
C8B C7B H7B 119.9 . . ?
C6B C7B H7B 119.9 . . ?
C7B C8B C81B 120.0(5) . . ?
C7B C8B H8B 120.0 . . ?
C81B C8B H8B 120.0 . . ?
C81B C41B C5B 119.7(4) . . ?
C81B C41B C4B 117.8(4) . . ?
C5B C41B C4B 122.5(5) . . ?
C41B C81B C1B 120.2(4) . . ?
C41B C81B C8B 118.7(4) . . ?
C1B C81B C8B 121.0(4) . . ?

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
C16 N11 C12 C13 -0.8(6) . . . . ?
Ni1 N11 C12 C13 178.5(3) . . . . ?
N11 C12 C13 C14 0.9(6) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C12 C13 C14 C17 -178.8(4) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C17 C14 C15 C16 177.8(4) . . . . ?
C12 N11 C16 C15 -0.3(6) . . . . ?
Ni1 N11 C16 C15 -179.5(3) . . . . ?
C14 C15 C16 N11 1.2(6) . . . . ?
C15 C14 C17 C18 -169.5(5) . . . . ?
C13 C14 C17 C18 9.3(8) . . . . ?
C26 N21 C22 C23 0.9(5) . . . . ?
Ni1 N21 C22 C23 -178.4(3) . . . . ?
N21 C22 C23 C24 0.5(6) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
C22 C23 C24 C27 178.9(4) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C27 C24 C25 C26 -179.3(4) . . . . ?
C22 N21 C26 C25 -1.3(5) . . . . ?
Ni1 N21 C26 C25 177.9(3) . . . . ?
C24 C25 C26 N21 0.4(6) . . . . ?
C25 C24 C27 C28 174.5(5) . . . . ?
C23 C24 C27 C28 -5.7(7) . . . . ?
C36 N31 C32 C33 -0.8(5) . . . . ?
Ni1 N31 C32 C33 -179.7(3) . . . . ?
N31 C32 C33 C34 1.0(6) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C32 C33 C34 C37 -179.6(4) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C37 C34 C35 C36 179.0(4) . . . . ?
C32 N31 C36 C35 0.2(5) . . . . ?
Ni1 N31 C36 C35 179.0(3) . . . . ?
C34 C35 C36 N31 0.4(6) . . . . ?
C35 C34 C37 C38 -179.9(4) . . . . ?
C33 C34 C37 C38 -0.7(7) . . . . ?
C46 N41 C42 C43 -1.9(6) . . . . ?
Ni1 N41 C42 C43 176.7(3) . . . . ?
N41 C42 C43 C44 1.6(6) . . . . ?
C42 C43 C44 C45 0.2(5) . . . . ?
C42 C43 C44 C47 -178.0(4) . . . . ?
C43 C44 C45 C46 -1.6(5) . . . . ?
C47 C44 C45 C46 176.7(4) . . . . ?
C42 N41 C46 C45 0.4(6) . . . . ?
Ni1 N41 C46 C45 -178.3(3) . . . . ?
C44 C45 C46 N41 1.4(6) . . . . ?
C45 C44 C47 C48 -174.4(5) . . . . ?
C43 C44 C47 C48 3.7(8) . . . . ?
C81A C1A C2A C3A 0.0(7) . . . . ?
C1A C2A C3A C4A -1.1(7) . . . . ?
C2A C3A C4A C41A 1.2(6) . . . . ?
C41A C5A C6A C7A -0.7(7) . . . . ?
C5A C6A C7A C8A -0.5(7) . . . . ?
C6A C7A C8A C81A 1.2(6) . . . . ?
C3A C4A C41A C5A 178.4(4) . . . . ?
C3A C4A C41A C81A -0.2(6) . . . . ?
C6A C5A C41A C4A -177.4(4) . . . . ?
C6A C5A C41A C81A 1.2(6) . . . . ?
C7A C8A C81A C1A 178.3(4) . . . . ?
C7A C8A C81A C41A -0.6(6) . . . . ?
C2A C1A C81A C8A -178.0(4) . . . . ?
C2A C1A C81A C41A 0.9(6) . . . . ?
C4A C41A C81A C8A 178.1(3) . . . . ?
C5A C41A C81A C8A -0.5(5) . . . . ?
C4A C41A C81A C1A -0.9(5) . . . . ?
C5A C41A C81A C1A -179.5(3) . . . . ?
C81B C1B C2B C3B -1.3(7) . . . . ?
C1B C2B C3B C4B -0.6(7) . . . . ?
C2B C3B C4B C41B 1.1(7) . . . . ?
C41B C5B C6B C7B 0.1(7) . . . . ?
C5B C6B C7B C8B -1.4(7) . . . . ?
C6B C7B C8B C81B 0.8(6) . . . . ?
C6B C5B C41B C81B 1.6(6) . . . . ?
C6B C5B C41B C4B -177.5(4) . . . . ?
C3B C4B C41B C81B 0.2(6) . . . . ?
C3B C4B C41B C5B 179.3(4) . . . . ?
C5B C41B C81B C1B 178.8(4) . . . . ?
C4B C41B C81B C1B -2.1(6) . . . . ?
C5B C41B C81B C8B -2.1(5) . . . . ?
C4B C41B C81B C8B 177.0(4) . . . . ?
C2B C1B C81B C41B 2.6(6) . . . . ?
C2B C1B C81B C8B -176.4(4) . . . . ?
C7B C8B C81B C41B 1.0(6) . . . . ?
C7B C8B C81B C1B -180.0(4) . . . . ?

_refine_diff_density_max         0.213
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_H3AZU
_database_code_depnum_ccdc_archive 'CCDC 1431482'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tetrakisvinylpyridine bisisothiocyanato nickel(II) diazulene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 N6 Ni1 S2, 2(C10 H8)'
_chemical_formula_sum            'C50 H44 N6 Ni S2'
_chemical_formula_weight         851.74

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.7378(12)
_cell_length_b                   16.1297(12)
_cell_length_c                   16.4588(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4443.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    74997
_cell_measurement_theta_min      1.753
_cell_measurement_theta_max      27.95

_exptl_crystal_description       orthorhombic
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.572
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74997
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.753
_diffrn_reflns_theta_max         27.951
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10650
_reflns_number_gt                9443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 'Refined as a 2-component inversion twin'
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+0.3051P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.017(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10650
_refine_ls_number_parameters     607
_refine_ls_number_restraints     750
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      0.981
_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 0.72750(2) 0.94109(2) 0.63794(2) 0.03017(7) Uani 1 1 d . . . . .
S1 S 0.45067(4) 0.98455(4) 0.57595(5) 0.04920(16) Uani 1 1 d . . . . .
S2 S 1.01017(4) 0.98900(4) 0.66000(4) 0.04499(15) Uani 1 1 d . . . . .
N1 N 0.60473(11) 0.94551(11) 0.62781(13) 0.0350(4) Uani 1 1 d . . . . .
N2 N 0.85031(11) 0.94155(11) 0.64503(15) 0.0371(4) Uani 1 1 d . . . . .
N11 N 0.72558(11) 1.06229(11) 0.68850(12) 0.0341(4) Uani 1 1 d . . . . .
N21 N 0.73673(12) 0.99234(11) 0.51916(12) 0.0332(4) Uani 1 1 d . . . . .
N31 N 0.72721(10) 0.82040(12) 0.58729(11) 0.0325(4) Uani 1 1 d . . . . .
N41 N 0.72154(11) 0.88859(12) 0.75550(12) 0.0335(4) Uani 1 1 d . . . . .
C1 C 0.54125(14) 0.96190(13) 0.60609(13) 0.0304(5) Uani 1 1 d . . . . .
C2 C 0.91672(13) 0.96131(12) 0.65120(13) 0.0304(4) Uani 1 1 d . . . . .
C12 C 0.67590(14) 1.12002(13) 0.65850(15) 0.0385(5) Uani 1 1 d . . . . .
H12 H 0.6425 1.1053 0.6141 0.046 Uiso 1 1 calc R U . . .
C13 C 0.67083(16) 1.19924(15) 0.68866(16) 0.0420(6) Uani 1 1 d . . . . .
H13 H 0.6349 1.2379 0.6649 0.050 Uiso 1 1 calc R U . . .
C14 C 0.71827(15) 1.22280(15) 0.75382(16) 0.0395(6) Uani 1 1 d . . . . .
C15 C 0.76920(15) 1.16283(17) 0.78480(16) 0.0417(6) Uani 1 1 d . . . . .
H15 H 0.8027 1.1756 0.8297 0.050 Uiso 1 1 calc R U . . .
C16 C 0.77151(15) 1.08498(17) 0.75087(15) 0.0383(5) Uani 1 1 d . . . . .
H16 H 0.8076 1.0454 0.7729 0.046 Uiso 1 1 calc R U . . .
C17 C 0.71491(19) 1.30664(18) 0.78951(19) 0.0532(7) Uani 1 1 d . . . . .
H17 H 0.7498 1.3176 0.8338 0.064 Uiso 1 1 calc R U . . .
C18 C 0.6690(2) 1.36650(19) 0.7662(2) 0.0747(11) Uani 1 1 d . . . . .
H18A H 0.6332 1.3585 0.7222 0.090 Uiso 1 1 calc R U . . .
H18B H 0.6712 1.4186 0.7931 0.090 Uiso 1 1 calc R U . . .
C22 C 0.68949(14) 0.96522(14) 0.45904(14) 0.0339(5) Uani 1 1 d . . . . .
H22 H 0.6506 0.9242 0.4713 0.041 Uiso 1 1 calc R U . . .
C23 C 0.69451(15) 0.99374(14) 0.38043(14) 0.0368(5) Uani 1 1 d . . . . .
H23 H 0.6604 0.9716 0.3397 0.044 Uiso 1 1 calc R U . . .
C24 C 0.74975(16) 1.05520(15) 0.36055(16) 0.0387(5) Uani 1 1 d . . . . .
C25 C 0.79762(16) 1.08396(15) 0.42301(16) 0.0412(6) Uani 1 1 d . . . . .
H25 H 0.8358 1.1263 0.4128 0.049 Uiso 1 1 calc R U . . .
C26 C 0.78993(16) 1.05118(14) 0.50032(16) 0.0386(6) Uani 1 1 d . . . . .
H26 H 0.8240 1.0714 0.5420 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7586(2) 1.0876(2) 0.27742(19) 0.0518(7) Uani 1 1 d . . . . .
H27 H 0.7941 1.1328 0.2695 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7212(2) 1.0586(3) 0.2139(2) 0.0818(12) Uani 1 1 d . . . . .
H28A H 0.6853 1.0134 0.2195 0.098 Uiso 1 1 calc R U . . .
H28B H 0.7300 1.0828 0.1620 0.098 Uiso 1 1 calc R U . . .
C32 C 0.67125(14) 0.76430(14) 0.60771(14) 0.0350(5) Uani 1 1 d . . . . .
H32 H 0.6310 0.7802 0.6454 0.042 Uiso 1 1 calc R U . . .
C33 C 0.66934(13) 0.68495(14) 0.57670(15) 0.0365(5) Uani 1 1 d . . . . .
H33 H 0.6289 0.6474 0.5935 0.044 Uiso 1 1 calc R U . . .
C34 C 0.72698(14) 0.65998(14) 0.52067(14) 0.0356(5) Uani 1 1 d . . . . .
C35 C 0.78439(15) 0.71822(16) 0.49960(15) 0.0405(6) Uani 1 1 d . . . . .
H35 H 0.8251 0.7043 0.4617 0.049 Uiso 1 1 calc R U . . .
C36 C 0.78230(15) 0.79639(16) 0.53384(15) 0.0390(6) Uani 1 1 d . . . . .
H36 H 0.8223 0.8351 0.5184 0.047 Uiso 1 1 calc R U . . .
C37 C 0.73033(16) 0.57626(18) 0.48500(18) 0.0432(6) Uani 1 1 d . . . . .
H37 H 0.7731 0.5650 0.4487 0.052 Uiso 1 1 calc R U . . .
C38 C 0.67973(18) 0.51588(17) 0.4988(2) 0.0578(8) Uani 1 1 d . . . . .
H38A H 0.6360 0.5242 0.5346 0.069 Uiso 1 1 calc R U . . .
H38B H 0.6868 0.4638 0.4729 0.069 Uiso 1 1 calc R U . . .
C42 C 0.66906(14) 0.91404(15) 0.81159(15) 0.0363(5) Uani 1 1 d . . . . .
H42 H 0.6301 0.9539 0.7960 0.044 Uiso 1 1 calc R U . . .
C43 C 0.66826(14) 0.88570(15) 0.89086(14) 0.0378(5) Uani 1 1 d . . . . .
H43 H 0.6301 0.9063 0.9285 0.045 Uiso 1 1 calc R U . . .
C44 C 0.72414(14) 0.82644(15) 0.91487(15) 0.0365(5) Uani 1 1 d . . . . .
C45 C 0.77716(14) 0.79855(15) 0.85625(16) 0.0393(6) Uani 1 1 d . . . . .
H45 H 0.8152 0.7569 0.8693 0.047 Uiso 1 1 calc R U . . .
C46 C 0.77456(14) 0.83139(15) 0.77871(16) 0.0381(5) Uani 1 1 d . . . . .
H46 H 0.8124 0.8123 0.7400 0.046 Uiso 1 1 calc R U . . .
C47 C 0.73000(17) 0.79415(18) 0.99855(17) 0.0477(7) Uani 1 1 d . . . . .
H47 H 0.7695 0.7530 1.0084 0.057 Uiso 1 1 calc R U . . .
C48 C 0.6867(2) 0.8163(2) 1.0597(2) 0.0719(10) Uani 1 1 d . . . . .
H48A H 0.6464 0.8572 1.0530 0.086 Uiso 1 1 calc R U . . .
H48B H 0.6952 0.7917 1.1114 0.086 Uiso 1 1 calc R U . . .
C1A C 0.47516(17) 0.77635(19) 1.01828(18) 0.0518(7) Uani 0.808(7) 1 d . U P A 1
H1A H 0.4686 0.8204 1.0560 0.062 Uiso 0.808(7) 1 calc R U P A 1
C2A C 0.48624(19) 0.6930(2) 1.0365(2) 0.0592(8) Uani 0.808(7) 1 d . U P A 1
H2A H 0.4882 0.6720 1.0903 0.071 Uiso 0.808(7) 1 calc R U P A 1
C3A C 0.49413(18) 0.64377(18) 0.96833(19) 0.0536(7) Uani 0.808(7) 1 d . U P A 1
H3A H 0.5018 0.5854 0.9671 0.064 Uiso 0.808(7) 1 calc R U P A 1
C4A C 0.4947(2) 0.6743(3) 0.8220(3) 0.0474(9) Uani 0.808(7) 1 d . U P A 1
H4A H 0.5050 0.6172 0.8123 0.057 Uiso 0.808(7) 1 calc R U P A 1
C5A C 0.48779(18) 0.72413(18) 0.75192(19) 0.0521(7) Uani 0.808(7) 1 d . U P A 1
H5A H 0.4953 0.6954 0.7021 0.063 Uiso 0.808(7) 1 calc R U P A 1
C6A C 0.47202(19) 0.80733(19) 0.7436(2) 0.0592(8) Uani 0.808(7) 1 d . U P A 1
H6A H 0.4680 0.8282 0.6898 0.071 Uiso 0.808(7) 1 calc R U P A 1
C7A C 0.46159(17) 0.86314(17) 0.8055(2) 0.0555(7) Uani 0.808(7) 1 d . U P A 1
H7A H 0.4508 0.9180 0.7877 0.067 Uiso 0.808(7) 1 calc R U P A 1
C8A C 0.4639(2) 0.8542(3) 0.8909(3) 0.0483(10) Uani 0.808(7) 1 d . U P A 1
H8A H 0.4566 0.9035 0.9216 0.058 Uiso 0.808(7) 1 calc R U P A 1
C1A1 C 0.4756(2) 0.7824(3) 0.9350(2) 0.0414(9) Uani 0.808(7) 1 d . U P A 1
C3A1 C 0.48859(19) 0.6967(2) 0.9016(2) 0.0412(9) Uani 0.808(7) 1 d . U P A 1
C1C C 0.5020(2) 0.8876(2) 0.3549(2) 0.0633(9) Uani 0.783(8) 1 d . U P B 1
H1C H 0.4899 0.9350 0.3868 0.076 Uiso 0.783(8) 1 calc R U P B 1
C2C C 0.5215(2) 0.8859(2) 0.2741(2) 0.0692(9) Uani 0.783(8) 1 d . U P B 1
H2C H 0.5247 0.9346 0.2418 0.083 Uiso 0.783(8) 1 calc R U P B 1
C3C C 0.5363(2) 0.8073(2) 0.24336(19) 0.0648(9) Uani 0.783(8) 1 d . U P B 1
H3C H 0.5514 0.7935 0.1894 0.078 Uiso 0.783(8) 1 calc R U P B 1
C4C C 0.5275(3) 0.6659(3) 0.3063(3) 0.0546(11) Uani 0.783(8) 1 d . U P B 1
H4C H 0.5400 0.6426 0.2548 0.065 Uiso 0.783(8) 1 calc R U P B 1
C5C C 0.5153(2) 0.6108(2) 0.3676(2) 0.0638(8) Uani 0.783(8) 1 d . U P B 1
H5C H 0.5206 0.5545 0.3518 0.077 Uiso 0.783(8) 1 calc R U P B 1
C6C C 0.49666(19) 0.6216(2) 0.4481(2) 0.0598(8) Uani 0.783(8) 1 d . U P B 1
H6C H 0.4905 0.5730 0.4801 0.072 Uiso 0.783(8) 1 calc R U P B 1
C7C C 0.48607(18) 0.6963(2) 0.48674(18) 0.0540(7) Uani 0.783(8) 1 d . U P B 1
H7C H 0.4744 0.6914 0.5430 0.065 Uiso 0.783(8) 1 calc R U P B 1
C8C C 0.4891(2) 0.7769(3) 0.4597(3) 0.0478(11) Uani 0.783(8) 1 d . U P B 1
H8C H 0.4803 0.8187 0.4993 0.057 Uiso 0.783(8) 1 calc R U P B 1
C1C1 C 0.5035(2) 0.8041(3) 0.3810(3) 0.0431(10) Uani 0.783(8) 1 d . U P B 1
C3C1 C 0.5240(2) 0.7515(3) 0.3093(3) 0.0457(10) Uani 0.783(8) 1 d . U P B 1
C1B C 0.48779(18) 0.72413(18) 0.75192(19) 0.0521(7) Uani 0.192(7) 1 d . U P A 2
H1B H 0.4968 0.6819 0.7128 0.063 Uiso 0.192(7) 1 calc R U P A 2
C2B C 0.47202(19) 0.80733(19) 0.7436(2) 0.0592(8) Uani 0.192(7) 1 d . U P A 2
H2B H 0.4680 0.8282 0.6898 0.071 Uiso 0.192(7) 1 calc R U P A 2
C3B C 0.46159(17) 0.86314(17) 0.8055(2) 0.0555(7) Uani 0.192(7) 1 d . U P A 2
H3B H 0.4520 0.9212 0.8053 0.067 Uiso 0.192(7) 1 calc R U P A 2
C4B C 0.4661(9) 0.8278(13) 0.9470(12) 0.047(3) Uani 0.192(7) 1 d . U P A 2
H4B H 0.4561 0.8848 0.9575 0.056 Uiso 0.192(7) 1 calc R U P A 2
C5B C 0.47516(17) 0.77635(19) 1.01828(18) 0.0518(7) Uani 0.192(7) 1 d . U P A 2
H5B H 0.4729 0.8087 1.0664 0.062 Uiso 0.192(7) 1 calc R U P A 2
C6B C 0.48624(19) 0.6930(2) 1.0365(2) 0.0592(8) Uani 0.192(7) 1 d . U P A 2
H6B H 0.4882 0.6720 1.0903 0.071 Uiso 0.192(7) 1 calc R U P A 2
C7B C 0.49413(18) 0.64377(18) 0.96833(19) 0.0536(7) Uani 0.192(7) 1 d . U P A 2
H7B H 0.5011 0.5878 0.9848 0.064 Uiso 0.192(7) 1 calc R U P A 2
C8B C 0.4955(8) 0.6482(10) 0.8771(11) 0.045(3) Uani 0.192(7) 1 d . U P A 2
H8B H 0.5031 0.5983 0.8474 0.054 Uiso 0.192(7) 1 calc R U P A 2
C1B1 C 0.4863(8) 0.7222(10) 0.8339(9) 0.036(3) Uani 0.192(7) 1 d . U P A 2
C3B1 C 0.4696(8) 0.8071(10) 0.8680(10) 0.039(3) Uani 0.192(7) 1 d . U P A 2
C1D C 0.5153(2) 0.6108(2) 0.3676(2) 0.0638(8) Uani 0.217(8) 1 d . U P B 2
H1D H 0.5233 0.5614 0.3373 0.077 Uiso 0.217(8) 1 calc R U P B 2
C2D C 0.49666(19) 0.6216(2) 0.4481(2) 0.0598(8) Uani 0.217(8) 1 d . U P B 2
H2D H 0.4905 0.5730 0.4801 0.072 Uiso 0.217(8) 1 calc R U P B 2
C3D C 0.48607(18) 0.6963(2) 0.48674(18) 0.0540(7) Uani 0.217(8) 1 d . U P B 2
H3D H 0.4750 0.7088 0.5420 0.065 Uiso 0.217(8) 1 calc R U P B 2
C4D C 0.4899(10) 0.8356(12) 0.4173(12) 0.055(4) Uani 0.217(8) 1 d . U P B 2
H4D H 0.4748 0.8587 0.4681 0.066 Uiso 0.217(8) 1 calc R U P B 2
C5D C 0.5020(2) 0.8876(2) 0.3549(2) 0.0633(9) Uani 0.217(8) 1 d . U P B 2
H5D H 0.4947 0.9432 0.3722 0.076 Uiso 0.217(8) 1 calc R U P B 2
C6D C 0.5215(2) 0.8859(2) 0.2741(2) 0.0692(9) Uani 0.217(8) 1 d . U P B 2
H6D H 0.5247 0.9346 0.2418 0.083 Uiso 0.217(8) 1 calc R U P B 2
C7D C 0.5363(2) 0.8073(2) 0.24336(19) 0.0648(9) Uani 0.217(8) 1 d . U P B 2
H7D H 0.5508 0.8119 0.1878 0.078 Uiso 0.217(8) 1 calc R U P B 2
C8D C 0.5371(9) 0.7294(12) 0.2642(11) 0.060(4) Uani 0.217(8) 1 d . U P B 2
H8D H 0.5509 0.6898 0.2238 0.072 Uiso 0.217(8) 1 calc R U P B 2
C3D1 C 0.4978(8) 0.7542(10) 0.4123(10) 0.043(3) Uani 0.217(8) 1 d . U P B 2
C1D1 C 0.5193(8) 0.7004(12) 0.3412(10) 0.045(3) Uani 0.217(8) 1 d . U P B 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 N2 2.0590(18) . ?
Ni1 N1 2.0629(19) . ?
Ni1 N41 2.1145(19) . ?
Ni1 N31 2.1176(19) . ?
Ni1 N11 2.1249(18) . ?
Ni1 N21 2.1282(19) . ?
S1 C1 1.637(2) . ?
S2 C2 1.633(2) . ?
N1 C1 1.152(3) . ?
N2 C2 1.161(3) . ?
N11 C16 1.334(3) . ?
N11 C12 1.343(3) . ?
N21 C26 1.338(3) . ?
N21 C22 1.340(3) . ?
N31 C36 1.332(3) . ?
N31 C32 1.345(3) . ?
N41 C46 1.336(3) . ?
N41 C42 1.339(3) . ?
C12 C13 1.373(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 C17 1.475(3) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.292(4) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
C22 C23 1.376(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 C27 1.472(4) . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.305(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9500 . ?
C28 H28B 0.9500 . ?
C32 C33 1.378(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(4) . ?
C34 C37 1.473(4) . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.311(4) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9500 . ?
C38 H38B 0.9500 . ?
C42 C43 1.382(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(3) . ?
C44 C47 1.476(4) . ?
C45 C46 1.382(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.290(4) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9500 . ?
C48 H48B 0.9500 . ?
C1A C1A1 1.375(5) . ?
C1A C2A 1.390(4) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.380(5) . ?
C2A H2A 0.9500 . ?
C3A C3A1 1.394(4) . ?
C3A H3A 0.9500 . ?
C4A C3A1 1.363(6) . ?
C4A C5A 1.410(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.375(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.370(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.414(6) . ?
C7A H7A 0.9500 . ?
C8A C1A1 1.381(6) . ?
C8A H8A 0.9500 . ?
C1A1 C3A1 1.503(6) . ?
C1C C2C 1.370(5) . ?
C1C C1C1 1.413(6) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.387(5) . ?
C2C H2C 0.9500 . ?
C3C C3C1 1.425(5) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.360(6) . ?
C4C C3C1 1.383(7) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.372(5) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.374(5) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.374(5) . ?
C7C H7C 0.9500 . ?
C8C C1C1 1.389(7) . ?
C8C H8C 0.9500 . ?
C1C1 C3C1 1.493(8) . ?
C1B C1B1 1.350(15) . ?
C1B C2B 1.375(4) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.370(5) . ?
C2B C1B1 2.037(15) . ?
C2B H2B 0.9500 . ?
C3B C3B1 1.377(15) . ?
C3B H3B 0.9500 . ?
C4B C3B1 1.34(3) . ?
C4B C5B 1.45(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.390(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.380(5) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.503(18) . ?
C7B H7B 0.9500 . ?
C8B C1B1 1.40(2) . ?
C8B H8B 0.9500 . ?
C1B1 C3B1 1.51(3) . ?
C1D C2D 1.372(5) . ?
C1D C1D1 1.510(19) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.374(5) . ?
C2D H2D 0.9500 . ?
C3D C3D1 1.552(17) . ?
C3D H3D 0.9500 . ?
C4D C3D1 1.32(3) . ?
C4D C5D 1.340(17) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.370(5) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.387(5) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.303(19) . ?
C7D H7D 0.9500 . ?
C8D C1D1 1.38(3) . ?
C8D H8D 0.9500 . ?
C3D1 C1D1 1.50(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 177.41(8) . . ?
N2 Ni1 N41 89.81(8) . . ?
N1 Ni1 N41 92.34(8) . . ?
N2 Ni1 N31 91.60(7) . . ?
N1 Ni1 N31 89.87(7) . . ?
N41 Ni1 N31 89.54(7) . . ?
N2 Ni1 N11 89.40(7) . . ?
N1 Ni1 N11 89.13(7) . . ?
N41 Ni1 N11 90.54(8) . . ?
N31 Ni1 N11 178.99(7) . . ?
N2 Ni1 N21 88.75(8) . . ?
N1 Ni1 N21 89.12(8) . . ?
N41 Ni1 N21 178.38(8) . . ?
N31 Ni1 N21 89.75(7) . . ?
N11 Ni1 N21 90.20(7) . . ?
C1 N1 Ni1 162.16(19) . . ?
C2 N2 Ni1 164.15(17) . . ?
C16 N11 C12 116.7(2) . . ?
C16 N11 Ni1 123.04(16) . . ?
C12 N11 Ni1 120.23(15) . . ?
C26 N21 C22 116.9(2) . . ?
C26 N21 Ni1 122.48(16) . . ?
C22 N21 Ni1 120.57(15) . . ?
C36 N31 C32 116.8(2) . . ?
C36 N31 Ni1 121.72(15) . . ?
C32 N31 Ni1 121.44(15) . . ?
C46 N41 C42 116.8(2) . . ?
C46 N41 Ni1 120.46(16) . . ?
C42 N41 Ni1 122.63(15) . . ?
N1 C1 S1 179.4(2) . . ?
N2 C2 S2 179.9(3) . . ?
N11 C12 C13 123.4(2) . . ?
N11 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 116.4(2) . . ?
C15 C14 C17 121.1(2) . . ?
C13 C14 C17 122.5(2) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N11 C16 C15 123.2(2) . . ?
N11 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C18 C17 C14 126.1(3) . . ?
C18 C17 H17 116.9 . . ?
C14 C17 H17 116.9 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
N21 C22 C23 123.3(2) . . ?
N21 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 116.6(2) . . ?
C25 C24 C27 120.9(2) . . ?
C23 C24 C27 122.5(3) . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N21 C26 C25 123.1(2) . . ?
N21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C28 C27 C24 124.8(3) . . ?
C28 C27 H27 117.6 . . ?
C24 C27 H27 117.6 . . ?
C27 C28 H28A 120.0 . . ?
C27 C28 H28B 120.0 . . ?
H28A C28 H28B 120.0 . . ?
N31 C32 C33 123.2(2) . . ?
N31 C32 H32 118.4 . . ?
C33 C32 H32 118.4 . . ?
C32 C33 C34 119.8(2) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 116.7(2) . . ?
C35 C34 C37 119.6(2) . . ?
C33 C34 C37 123.7(2) . . ?
C36 C35 C34 119.9(2) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
N31 C36 C35 123.5(2) . . ?
N31 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C38 C37 C34 126.0(3) . . ?
C38 C37 H37 117.0 . . ?
C34 C37 H37 117.0 . . ?
C37 C38 H38A 120.0 . . ?
C37 C38 H38B 120.0 . . ?
H38A C38 H38B 120.0 . . ?
N41 C42 C43 123.8(2) . . ?
N41 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C42 C43 C44 119.2(2) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 117.0(2) . . ?
C45 C44 C47 119.5(2) . . ?
C43 C44 C47 123.4(2) . . ?
C46 C45 C44 119.9(2) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
N41 C46 C45 123.3(2) . . ?
N41 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C48 C47 C44 126.4(3) . . ?
C48 C47 H47 116.8 . . ?
C44 C47 H47 116.8 . . ?
C47 C48 H48A 120.0 . . ?
C47 C48 H48B 120.0 . . ?
H48A C48 H48B 120.0 . . ?
C1A1 C1A C2A 106.4(3) . . ?
C1A1 C1A H1A 126.8 . . ?
C2A C1A H1A 126.8 . . ?
C3A C2A C1A 113.2(3) . . ?
C3A C2A H2A 123.4 . . ?
C1A C2A H2A 123.4 . . ?
C2A C3A C3A1 106.3(3) . . ?
C2A C3A H3A 126.8 . . ?
C3A1 C3A H3A 126.8 . . ?
C3A1 C4A C5A 129.0(4) . . ?
C3A1 C4A H4A 115.5 . . ?
C5A C4A H4A 115.5 . . ?
C6A C5A C4A 130.8(3) . . ?
C6A C5A H5A 114.6 . . ?
C4A C5A H5A 114.6 . . ?
C7A C6A C5A 126.3(3) . . ?
C7A C6A H6A 116.8 . . ?
C5A C6A H6A 116.8 . . ?
C6A C7A C8A 132.0(3) . . ?
C6A C7A H7A 114.0 . . ?
C8A C7A H7A 114.0 . . ?
C1A1 C8A C7A 127.7(5) . . ?
C1A1 C8A H8A 116.2 . . ?
C7A C8A H8A 116.2 . . ?
C1A C1A1 C8A 125.6(5) . . ?
C1A C1A1 C3A1 107.4(3) . . ?
C8A C1A1 C3A1 126.9(4) . . ?
C4A C3A1 C3A 126.2(4) . . ?
C4A C3A1 C1A1 127.3(4) . . ?
C3A C3A1 C1A1 106.6(3) . . ?
C2C C1C C1C1 105.8(4) . . ?
C2C C1C H1C 127.1 . . ?
C1C1 C1C H1C 127.1 . . ?
C1C C2C C3C 114.4(3) . . ?
C1C C2C H2C 122.8 . . ?
C3C C2C H2C 122.8 . . ?
C2C C3C C3C1 105.9(3) . . ?
C2C C3C H3C 127.1 . . ?
C3C1 C3C H3C 127.1 . . ?
C5C C4C C3C1 128.2(5) . . ?
C5C C4C H4C 115.9 . . ?
C3C1 C4C H4C 115.9 . . ?
C4C C5C C6C 131.9(4) . . ?
C4C C5C H5C 114.0 . . ?
C6C C5C H5C 114.0 . . ?
C5C C6C C7C 126.0(3) . . ?
C5C C6C H6C 117.0 . . ?
C7C C6C H6C 117.0 . . ?
C6C C7C C8C 132.4(3) . . ?
C6C C7C H7C 113.8 . . ?
C8C C7C H7C 113.8 . . ?
C7C C8C C1C1 127.4(5) . . ?
C7C C8C H8C 116.3 . . ?
C1C1 C8C H8C 116.3 . . ?
C8C C1C1 C1C 125.5(5) . . ?
C8C C1C1 C3C1 126.7(5) . . ?
C1C C1C1 C3C1 107.8(4) . . ?
C4C C3C1 C3C 126.6(5) . . ?
C4C C3C1 C1C1 127.3(5) . . ?
C3C C3C1 C1C1 106.0(4) . . ?
C1B1 C1B C2B 96.8(7) . . ?
C1B1 C1B H1B 131.6 . . ?
C2B C1B H1B 131.6 . . ?
C3B C2B C1B 126.3(3) . . ?
C3B C2B C1B1 85.2(5) . . ?
C1B C2B C1B1 41.1(5) . . ?
C3B C2B H2B 116.8 . . ?
C1B C2B H2B 116.8 . . ?
C1B1 C2B H2B 158.0 . . ?
C2B C3B C3B1 96.4(8) . . ?
C2B C3B H3B 131.8 . . ?
C3B1 C3B H3B 131.8 . . ?
C3B1 C4B C5B 129.6(19) . . ?
C3B1 C4B H4B 115.2 . . ?
C5B C4B H4B 115.2 . . ?
C6B C5B C4B 138.1(8) . . ?
C6B C5B H5B 110.9 . . ?
C4B C5B H5B 110.9 . . ?
C7B C6B C5B 113.2(3) . . ?
C7B C6B H6B 123.4 . . ?
C5B C6B H6B 123.4 . . ?
C6B C7B C8B 141.8(7) . . ?
C6B C7B H7B 109.1 . . ?
C8B C7B H7B 109.1 . . ?
C1B1 C8B C7B 123.2(15) . . ?
C1B1 C8B H8B 118.4 . . ?
C7B C8B H8B 118.4 . . ?
C1B C1B1 C8B 121.8(16) . . ?
C1B C1B1 C3B1 110.8(12) . . ?
C8B C1B1 C3B1 127.4(15) . . ?
C1B C1B1 C2B 42.1(5) . . ?
C8B C1B1 C2B 163.7(15) . . ?
C3B1 C1B1 C2B 68.7(8) . . ?
C4B C3B1 C3B 123.7(18) . . ?
C4B C3B1 C1B1 126.6(16) . . ?
C3B C3B1 C1B1 109.7(13) . . ?
C2D C1D C1D1 99.6(7) . . ?
C2D C1D H1D 130.2 . . ?
C1D1 C1D H1D 130.2 . . ?
C1D C2D C3D 126.0(3) . . ?
C1D C2D H2D 117.0 . . ?
C3D C2D H2D 117.0 . . ?
C2D C3D C3D1 98.4(7) . . ?
C2D C3D H3D 130.8 . . ?
C3D1 C3D H3D 130.8 . . ?
C3D1 C4D C5D 124(2) . . ?
C3D1 C4D H4D 118.0 . . ?
C5D C4D H4D 118.0 . . ?
C4D C5D C6D 140.2(10) . . ?
C4D C5D H5D 109.9 . . ?
C6D C5D H5D 109.9 . . ?
C5D C6D C7D 114.4(3) . . ?
C5D C6D H6D 122.8 . . ?
C7D C6D H6D 122.8 . . ?
C8D C7D C6D 142.0(9) . . ?
C8D C7D H7D 109.0 . . ?
C6D C7D H7D 109.0 . . ?
C7D C8D C1D1 124(2) . . ?
C7D C8D H8D 117.8 . . ?
C1D1 C8D H8D 117.8 . . ?
C4D C3D1 C1D1 130.2(18) . . ?
C4D C3D1 C3D 122.4(16) . . ?
C1D1 C3D1 C3D 107.3(12) . . ?
C8D C1D1 C3D1 124.8(19) . . ?
C8D C1D1 C1D 126.6(18) . . ?
C3D1 C1D1 C1D 108.5(12) . . ?

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
C16 N11 C12 C13 0.1(4) . . . . ?
Ni1 N11 C12 C13 179.29(19) . . . . ?
N11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C12 C13 C14 C17 -179.3(3) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C17 C14 C15 C16 179.9(2) . . . . ?
C12 N11 C16 C15 0.6(4) . . . . ?
Ni1 N11 C16 C15 -178.60(19) . . . . ?
C14 C15 C16 N11 -0.9(4) . . . . ?
C15 C14 C17 C18 -178.9(3) . . . . ?
C13 C14 C17 C18 0.4(5) . . . . ?
C26 N21 C22 C23 1.2(3) . . . . ?
Ni1 N21 C22 C23 -177.61(18) . . . . ?
N21 C22 C23 C24 -1.4(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C22 C23 C24 C27 179.3(2) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C27 C24 C25 C26 -178.2(3) . . . . ?
C22 N21 C26 C25 -0.1(4) . . . . ?
Ni1 N21 C26 C25 178.75(19) . . . . ?
C24 C25 C26 N21 -0.9(4) . . . . ?
C25 C24 C27 C28 173.4(4) . . . . ?
C23 C24 C27 C28 -5.5(5) . . . . ?
C36 N31 C32 C33 0.5(3) . . . . ?
Ni1 N31 C32 C33 -179.42(18) . . . . ?
N31 C32 C33 C34 -0.7(4) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C32 C33 C34 C37 179.2(2) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C37 C34 C35 C36 -179.0(2) . . . . ?
C32 N31 C36 C35 -0.2(4) . . . . ?
Ni1 N31 C36 C35 179.8(2) . . . . ?
C34 C35 C36 N31 0.0(4) . . . . ?
C35 C34 C37 C38 -179.2(3) . . . . ?
C33 C34 C37 C38 2.0(5) . . . . ?
C46 N41 C42 C43 1.3(3) . . . . ?
Ni1 N41 C42 C43 -174.39(18) . . . . ?
N41 C42 C43 C44 -0.8(4) . . . . ?
C42 C43 C44 C45 -0.8(3) . . . . ?
C42 C43 C44 C47 178.0(2) . . . . ?
C43 C44 C45 C46 2.0(3) . . . . ?
C47 C44 C45 C46 -176.9(2) . . . . ?
C42 N41 C46 C45 0.0(4) . . . . ?
Ni1 N41 C46 C45 175.72(19) . . . . ?
C44 C45 C46 N41 -1.6(4) . . . . ?
C45 C44 C47 C48 177.6(3) . . . . ?
C43 C44 C47 C48 -1.2(5) . . . . ?
C1A1 C1A C2A C3A 0.1(4) . . . . ?
C1A C2A C3A C3A1 0.4(4) . . . . ?
C3A1 C4A C5A C6A -1.2(6) . . . . ?
C4A C5A C6A C7A 2.4(6) . . . . ?
C5A C6A C7A C8A 0.4(6) . . . . ?
C6A C7A C8A C1A1 -2.3(6) . . . . ?
C2A C1A C1A1 C8A 177.8(3) . . . . ?
C2A C1A C1A1 C3A1 -0.5(4) . . . . ?
C7A C8A C1A1 C1A -178.0(3) . . . . ?
C7A C8A C1A1 C3A1 0.0(6) . . . . ?
C5A C4A C3A1 C3A 178.3(3) . . . . ?
C5A C4A C3A1 C1A1 -2.3(6) . . . . ?
C2A C3A C3A1 C4A 178.7(3) . . . . ?
C2A C3A C3A1 C1A1 -0.7(3) . . . . ?
C1A C1A1 C3A1 C4A -178.6(3) . . . . ?
C8A C1A1 C3A1 C4A 3.0(6) . . . . ?
C1A C1A1 C3A1 C3A 0.8(4) . . . . ?
C8A C1A1 C3A1 C3A -177.6(3) . . . . ?
C1C1 C1C C2C C3C -0.1(4) . . . . ?
C1C C2C C3C C3C1 1.2(4) . . . . ?
C3C1 C4C C5C C6C -0.1(7) . . . . ?
C4C C5C C6C C7C -0.4(6) . . . . ?
C5C C6C C7C C8C 1.1(6) . . . . ?
C6C C7C C8C C1C1 1.0(6) . . . . ?
C7C C8C C1C1 C1C 176.5(4) . . . . ?
C7C C8C C1C1 C3C1 -4.1(6) . . . . ?
C2C C1C C1C1 C8C 178.4(4) . . . . ?
C2C C1C C1C1 C3C1 -1.0(4) . . . . ?
C5C C4C C3C1 C3C -179.2(4) . . . . ?
C5C C4C C3C1 C1C1 -1.9(7) . . . . ?
C2C C3C C3C1 C4C 176.1(4) . . . . ?
C2C C3C C3C1 C1C1 -1.7(4) . . . . ?
C8C C1C1 C3C1 C4C 4.5(6) . . . . ?
C1C C1C1 C3C1 C4C -176.0(4) . . . . ?
C8C C1C1 C3C1 C3C -177.7(3) . . . . ?
C1C C1C1 C3C1 C3C 1.7(4) . . . . ?
C1B1 C1B C2B C3B 1.5(7) . . . . ?
C1B C2B C3B C3B1 -1.9(7) . . . . ?
C1B1 C2B C3B C3B1 -0.9(7) . . . . ?
C3B1 C4B C5B C6B -4(2) . . . . ?
C4B C5B C6B C7B 3.2(10) . . . . ?
C5B C6B C7B C8B 0.5(10) . . . . ?
C6B C7B C8B C1B1 -0.5(19) . . . . ?
C2B C1B C1B1 C8B 176.9(11) . . . . ?
C2B C1B C1B1 C3B1 -0.3(10) . . . . ?
C7B C8B C1B1 C1B -180.0(9) . . . . ?
C7B C8B C1B1 C3B1 -3(2) . . . . ?
C7B C8B C1B1 C2B -173(3) . . . . ?
C5B C4B C3B1 C3B -178.4(11) . . . . ?
C5B C4B C3B1 C1B1 -1(2) . . . . ?
C2B C3B C3B1 C4B 178.7(12) . . . . ?
C2B C3B C3B1 C1B1 1.4(10) . . . . ?
C1B C1B1 C3B1 C4B -178.1(13) . . . . ?
C8B C1B1 C3B1 C4B 5(2) . . . . ?
C2B C1B1 C3B1 C4B -178.3(15) . . . . ?
C1B C1B1 C3B1 C3B -0.8(13) . . . . ?
C8B C1B1 C3B1 C3B -177.8(12) . . . . ?
C2B C1B1 C3B1 C3B -1.0(7) . . . . ?
C1D1 C1D C2D C3D 0.1(6) . . . . ?
C1D C2D C3D C3D1 2.4(6) . . . . ?
C3D1 C4D C5D C6D 2(2) . . . . ?
C4D C5D C6D C7D -2.2(12) . . . . ?
C5D C6D C7D C8D 1.7(13) . . . . ?
C6D C7D C8D C1D1 0(2) . . . . ?
C5D C4D C3D1 C1D1 -1(3) . . . . ?
C5D C4D C3D1 C3D 177.8(10) . . . . ?
C2D C3D C3D1 C4D 177.1(12) . . . . ?
C2D C3D C3D1 C1D1 -3.7(10) . . . . ?
C7D C8D C1D1 C3D1 -1(2) . . . . ?
C7D C8D C1D1 C1D 176.7(10) . . . . ?
C4D C3D1 C1D1 C8D 1(3) . . . . ?
C3D C3D1 C1D1 C8D -177.7(12) . . . . ?
C4D C3D1 C1D1 C1D -176.8(14) . . . . ?
C3D C3D1 C1D1 C1D 4.2(13) . . . . ?
C2D C1D C1D1 C8D 179.2(13) . . . . ?
C2D C1D C1D1 C3D1 -2.7(10) . . . . ?

_refine_diff_density_max         0.219
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.032

####################################################################### 
# 
# 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_H3Flu_I_Plate
_database_code_depnum_ccdc_archive 'CCDC 1431483'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tetrakisvinylpyridine bisisothiocyanato nickel(II) fluorene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C30 H28 N6 Ni1 S2), 3(C13 H10)'
_chemical_formula_sum            'C159 H142 N24 Ni4 S8'
_chemical_formula_weight         2880.61

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.3322(10)
_cell_length_b                   16.8462(10)
_cell_length_c                   22.134(2)
_cell_angle_alpha                84.603(2)
_cell_angle_beta                 84.385(3)
_cell_angle_gamma                74.788(3)
_cell_volume                     3690.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    94121
_cell_measurement_theta_min      2.866
_cell_measurement_theta_max      26.390

_exptl_crystal_description       Plate
_exptl_crystal_colour            Violet
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.675
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94121
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.866
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             14995
_reflns_number_gt                7658
_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       'COLLECT (2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0468P)²+0.3492P] 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         14995
_refine_ls_number_parameters     986
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.996
_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
C1A C 0.5718(4) 0.1178(3) 0.47905(17) 0.0817(12) Uani 1 1 d . . . . .
H1A H 0.4899 0.1134 0.4653 0.098 Uiso 1 1 calc R U . . .
C2A C 0.6618(5) 0.0480(3) 0.50227(18) 0.0895(13) Uani 1 1 d . . . . .
H2A H 0.6415 -0.0041 0.5044 0.107 Uiso 1 1 calc R U . . .
C3A C 0.7830(4) 0.0543(2) 0.52274(17) 0.0832(11) Uani 1 1 d . . . . .
H3A H 0.8441 0.0067 0.5396 0.100 Uiso 1 1 calc R U . . .
C4A C 0.8130(4) 0.1307(2) 0.51820(15) 0.0707(10) Uani 1 1 d . . . . .
H4A H 0.8953 0.1358 0.5311 0.085 Uiso 1 1 calc R U . . .
C5A C 0.8240(3) 0.3242(2) 0.49324(13) 0.0586(9) Uani 1 1 d . . . . .
H5A H 0.9065 0.2938 0.5087 0.070 Uiso 1 1 calc R U . . .
C6A C 0.8002(4) 0.4082(2) 0.47946(14) 0.0648(9) Uani 1 1 d . . . . .
H6A H 0.8677 0.4352 0.4848 0.078 Uiso 1 1 calc R U . . .
C7A C 0.6813(4) 0.4529(2) 0.45824(14) 0.0726(10) Uani 1 1 d . . . . .
H7A H 0.6665 0.5108 0.4498 0.087 Uiso 1 1 calc R U . . .
C8A C 0.5823(4) 0.4155(3) 0.44885(15) 0.0723(10) Uani 1 1 d . . . . .
H8A H 0.4997 0.4473 0.4342 0.087 Uiso 1 1 calc R U . . .
C9A C 0.5169(3) 0.2757(3) 0.45383(16) 0.0803(11) Uani 1 1 d . . . . .
H9A1 H 0.4979 0.2763 0.4108 0.096 Uiso 1 1 calc R U . . .
H9A2 H 0.4307 0.2915 0.4790 0.096 Uiso 1 1 calc R U . . .
C11A C 0.5999(4) 0.1925(3) 0.47585(15) 0.0658(10) Uani 1 1 d . . . . .
C41A C 0.7213(4) 0.1987(2) 0.49474(14) 0.0626(9) Uani 1 1 d . . . . .
C51A C 0.7269(3) 0.2851(2) 0.48427(13) 0.0562(8) Uani 1 1 d . . . . .
C81A C 0.6037(3) 0.3316(3) 0.46084(14) 0.0633(9) Uani 1 1 d . . . . .
C1B C 1.0203(11) 0.9566(6) -0.0001(4) 0.076(2) Uani 0.5 1 d . U P A -1
H1B H 1.0874 0.9093 -0.0124 0.091 Uiso 0.5 1 calc R U P A -1
C2B C 1.0534(12) 1.0212(8) 0.0227(4) 0.078(3) Uani 0.5 1 d . U P A -1
H2B H 1.1451 1.0156 0.0289 0.094 Uiso 0.5 1 calc R U P A -1
C3B C 0.9636(9) 1.0918(5) 0.0369(4) 0.083(2) Uani 0.5 1 d . U P A -1
H3B H 0.9934 1.1364 0.0487 0.099 Uiso 0.5 1 calc R U P A -1
C4B C 0.8225(8) 1.0995(5) 0.0340(3) 0.076(2) Uani 0.5 1 d . U P A -1
H4B H 0.7562 1.1472 0.0461 0.091 Uiso 0.5 1 calc R U P A -1
C5B C 0.5259(13) 1.0827(9) 0.0175(4) 0.086(3) Uani 0.5 1 d . U P A -1
H5B H 0.5154 1.1340 0.0344 0.103 Uiso 0.5 1 calc R U P A -1
C6B C 0.4155(11) 1.0550(8) 0.0022(5) 0.079(3) Uani 0.5 1 d . U P A -1
H6B H 0.3271 1.0895 0.0085 0.095 Uiso 0.5 1 calc R U P A -1
C7B C 0.4315(12) 0.9804(9) -0.0212(4) 0.088(3) Uani 0.5 1 d . U P A -1
H7B H 0.3546 0.9652 -0.0315 0.106 Uiso 0.5 1 calc R U P A -1
C8B C 0.5568(12) 0.9268(8) -0.0303(5) 0.081(3) Uani 0.5 1 d . U P A -1
H8B H 0.5667 0.8742 -0.0451 0.097 Uiso 0.5 1 calc R U P A -1
C9B C 0.8178(8) 0.9050(5) -0.0266(3) 0.0773(19) Uani 0.5 1 d . U P A -1
H9B1 H 0.8388 0.8515 -0.0023 0.093 Uiso 0.5 1 calc R U P A -1
H9B2 H 0.8462 0.8958 -0.0700 0.093 Uiso 0.5 1 calc R U P A -1
C11B C 0.8814(9) 0.9636(6) -0.0044(3) 0.066(2) Uani 0.5 1 d . U P A -1
C41B C 0.7899(8) 1.0355(5) 0.0132(3) 0.0724(18) Uani 0.5 1 d . U P A -1
C51B C 0.6558(9) 1.0259(6) 0.0051(3) 0.069(2) Uani 0.5 1 d . U P A -1
C81B C 0.6632(10) 0.9508(6) -0.0177(4) 0.071(2) Uani 0.5 1 d . U P A -1
Ni1X Ni 0.27717(3) 0.09941(2) 0.23978(2) 0.04695(12) Uani 1 1 d . . . . .
S2X1 S 0.5606(9) 0.2479(4) 0.1403(5) 0.0720(18) Uani 0.47(2) 1 d D U P B 1
N1X N 0.1151(3) 0.06942(16) 0.28711(11) 0.0567(7) Uani 1 1 d . . . . .
N2X N 0.4444(2) 0.12907(16) 0.19565(11) 0.0495(6) Uani 1 1 d . . . . .
N11X N 0.1477(2) 0.18024(15) 0.17680(10) 0.0497(6) Uani 1 1 d . . . . .
N21X N 0.3050(2) -0.00047(14) 0.18464(10) 0.0440(6) Uani 1 1 d . . . . .
N31X N 0.3984(2) 0.01703(15) 0.30307(10) 0.0458(6) Uani 1 1 d . . . . .
N41X N 0.2522(2) 0.20286(16) 0.29284(11) 0.0527(7) Uani 1 1 d . . . . .
C1X C 0.0431(3) 0.0433(2) 0.32007(15) 0.0582(9) Uani 1 1 d D U . . .
C2X C 0.5031(3) 0.1710(2) 0.16761(15) 0.0589(9) Uani 1 1 d D U . . .
C12X C 0.1920(3) 0.2130(3) 0.12436(16) 0.0879(13) Uani 1 1 d . . . . .
H12X H 0.2855 0.1961 0.1126 0.105 Uiso 1 1 calc R U . . .
C13X C 0.1121(4) 0.2697(2) 0.08596(16) 0.0846(12) Uani 1 1 d . . . . .
H13X H 0.1512 0.2921 0.0499 0.102 Uiso 1 1 calc R U . . .
C14X C -0.0247(3) 0.2939(2) 0.09962(15) 0.0581(9) Uani 1 1 d . . . . .
C15X C -0.0708(3) 0.2585(2) 0.15273(15) 0.0657(10) Uani 1 1 d . . . . .
H15X H -0.1645 0.2718 0.1643 0.079 Uiso 1 1 calc R U . . .
C16X C 0.0165(3) 0.20380(19) 0.18984(14) 0.0538(8) Uani 1 1 d . . . . .
H16X H -0.0199 0.1819 0.2268 0.065 Uiso 1 1 calc R U . . .
C17X C -0.1183(4) 0.3541(3) 0.06145(19) 0.0889(12) Uani 1 1 d . . . . .
H17X H -0.2115 0.3623 0.0733 0.107 Uiso 1 1 calc R U . . .
C18X C -0.0870(5) 0.3965(3) 0.0138(2) 0.1155(16) Uani 1 1 d . . . . .
H18A H 0.0048 0.3905 0.0000 0.139 Uiso 1 1 calc R U . . .
H18B H -0.1556 0.4339 -0.0077 0.139 Uiso 1 1 calc R U . . .
C22X C 0.4282(3) -0.04289(19) 0.16465(13) 0.0500(8) Uani 1 1 d . . . . .
H22X H 0.5034 -0.0239 0.1725 0.060 Uiso 1 1 calc R U . . .
C23X C 0.4506(3) -0.1123(2) 0.13344(14) 0.0569(9) Uani 1 1 d . . . . .
H23X H 0.5401 -0.1406 0.1209 0.068 Uiso 1 1 calc R U . . .
C24X C 0.3440(3) -0.14163(19) 0.11999(13) 0.0534(8) Uani 1 1 d . . . . .
C25X C 0.2164(3) -0.0968(2) 0.14016(13) 0.0540(8) Uani 1 1 d . . . . .
H25X H 0.1394 -0.1137 0.1322 0.065 Uiso 1 1 calc R U . . .
C26X C 0.2015(3) -0.0286(2) 0.17134(13) 0.0510(8) Uani 1 1 d . . . . .
H26X H 0.1130 0.0008 0.1844 0.061 Uiso 1 1 calc R U . . .
C27X C 0.3683(4) -0.2163(2) 0.08714(16) 0.0753(10) Uani 1 1 d . . . . .
H27X H 0.4575 -0.2379 0.0704 0.090 Uiso 1 1 calc R U . . .
C28X C 0.2796(5) -0.2561(2) 0.07847(19) 0.1017(14) Uani 1 1 d . . . . .
H28A H 0.1889 -0.2370 0.0943 0.122 Uiso 1 1 calc R U . . .
H28B H 0.3058 -0.3042 0.0564 0.122 Uiso 1 1 calc R U . . .
C32X C 0.3819(3) -0.05874(19) 0.31940(13) 0.0489(8) Uani 1 1 d . . . . .
H32X H 0.3064 -0.0728 0.3063 0.059 Uiso 1 1 calc R U . . .
C33X C 0.4687(3) -0.11680(18) 0.35406(13) 0.0493(8) Uani 1 1 d . . . . .
H33X H 0.4531 -0.1698 0.3637 0.059 Uiso 1 1 calc R U . . .
C34X C 0.5793(3) -0.09865(18) 0.37528(12) 0.0442(7) Uani 1 1 d . . . . .
C35X C 0.5936(3) -0.01926(18) 0.35990(12) 0.0461(7) Uani 1 1 d . . . . .
H35X H 0.6658 -0.0026 0.3740 0.055 Uiso 1 1 calc R U . . .
C36X C 0.5033(3) 0.03508(18) 0.32437(13) 0.0469(7) Uani 1 1 d . . . . .
H36X H 0.5161 0.0887 0.3143 0.056 Uiso 1 1 calc R U . . .
C37X C 0.6759(3) -0.16195(19) 0.40973(13) 0.0517(8) Uani 1 1 d . . . . .
H37X H 0.6583 -0.2148 0.4166 0.062 Uiso 1 1 calc R U . . .
C38X C 0.7842(3) -0.1531(2) 0.43206(14) 0.0632(9) Uani 1 1 d . . . . .
H38A H 0.8063 -0.1015 0.4264 0.076 Uiso 1 1 calc R U . . .
H38B H 0.8404 -0.1983 0.4538 0.076 Uiso 1 1 calc R U . . .
C42X C 0.2159(3) 0.2026(2) 0.35241(14) 0.0520(8) Uani 1 1 d . . . . .
H42X H 0.2027 0.1530 0.3731 0.062 Uiso 1 1 calc R U . . .
C43X C 0.1966(3) 0.2710(2) 0.38558(14) 0.0568(9) Uani 1 1 d . . . . .
H43X H 0.1715 0.2673 0.4280 0.068 Uiso 1 1 calc R U . . .
C44X C 0.2135(3) 0.3448(2) 0.35727(14) 0.0504(8) Uani 1 1 d . . . . .
C45X C 0.2508(3) 0.3449(2) 0.29576(14) 0.0577(9) Uani 1 1 d . . . . .
H45X H 0.2643 0.3938 0.2740 0.069 Uiso 1 1 calc R U . . .
C46X C 0.2686(3) 0.2747(2) 0.26597(14) 0.0641(9) Uani 1 1 d . . . . .
H46X H 0.2941 0.2771 0.2236 0.077 Uiso 1 1 calc R U . . .
C47X C 0.1893(3) 0.4187(3) 0.39141(15) 0.0674(10) Uani 1 1 d . . . . .
H47X H 0.1492 0.4154 0.4317 0.081 Uiso 1 1 calc R U . . .
C48X C 0.2166(4) 0.4866(3) 0.37256(17) 0.0833(11) Uani 1 1 d . . . . .
H48A H 0.2568 0.4932 0.3326 0.100 Uiso 1 1 calc R U . . .
H48B H 0.1967 0.5308 0.3985 0.100 Uiso 1 1 calc R U . . .
S1X1 S -0.0665(2) 0.0251(4) 0.3782(2) 0.0767(15) Uani 0.577(12) 1 d D U P C 1
S1X2 S -0.0422(6) -0.0217(6) 0.3476(5) 0.106(3) Uani 0.423(12) 1 d D U P C 2
Ni1Y Ni 0.79705(3) 0.60176(2) 0.23721(2) 0.04373(12) Uani 1 1 d . . . . .
S1Y S 0.88035(10) 0.61995(6) 0.44424(4) 0.0725(3) Uani 1 1 d . . . . .
S2Y S 0.68413(10) 0.62814(8) 0.03062(4) 0.0934(4) Uani 1 1 d . . . . .
N1Y N 0.8587(2) 0.61179(14) 0.32090(12) 0.0491(6) Uani 1 1 d . . . . .
N2Y N 0.7344(2) 0.59522(15) 0.15279(12) 0.0517(7) Uani 1 1 d . . . . .
N11Y N 0.5938(2) 0.64739(14) 0.27223(10) 0.0448(6) Uani 1 1 d . . . . .
N21Y N 0.7819(2) 0.48126(14) 0.26351(10) 0.0459(6) Uani 1 1 d . . . . .
N31Y N 1.0000(2) 0.55636(15) 0.20328(11) 0.0488(6) Uani 1 1 d . . . . .
N41Y N 0.8105(2) 0.72415(14) 0.21022(11) 0.0448(6) Uani 1 1 d . . . . .
C1Y C 0.8691(3) 0.61496(17) 0.37203(15) 0.0433(7) Uani 1 1 d . . . . .
C2Y C 0.7146(3) 0.60830(18) 0.10208(15) 0.0481(8) Uani 1 1 d . . . . .
C12Y C 0.5020(3) 0.69950(18) 0.23882(13) 0.0495(8) Uani 1 1 d . . . . .
H12Y H 0.5299 0.7174 0.1989 0.059 Uiso 1 1 calc R U . . .
C13Y C 0.3702(3) 0.72819(19) 0.25932(14) 0.0527(8) Uani 1 1 d . . . . .
H13Y H 0.3098 0.7659 0.2339 0.063 Uiso 1 1 calc R U . . .
C14Y C 0.3237(3) 0.70252(19) 0.31729(13) 0.0492(8) Uani 1 1 d . . . . .
C15Y C 0.4189(3) 0.64924(19) 0.35188(13) 0.0512(8) Uani 1 1 d . . . . .
H15Y H 0.3936 0.6303 0.3920 0.061 Uiso 1 1 calc R U . . .
C16Y C 0.5500(3) 0.62372(18) 0.32836(13) 0.0513(8) Uani 1 1 d . . . . .
H16Y H 0.6131 0.5873 0.3533 0.062 Uiso 1 1 calc R U . . .
C17Y C 0.1835(3) 0.7299(3) 0.34127(16) 0.0736(11) Uani 1 1 d D U . . .
H17Y H 0.1535 0.7001 0.3761 0.088 Uiso 1 1 calc R U . D 1
C18Y C 0.0964(16) 0.7941(15) 0.3168(5) 0.101(5) Uani 0.79(5) 1 d D U P E 1
H18C H 0.1240 0.8248 0.2820 0.121 Uiso 0.79(5) 1 calc R U P E 1
H18D H 0.0063 0.8095 0.3340 0.121 Uiso 0.79(5) 1 calc R U P E 1
C22Y C 0.6868(3) 0.4512(2) 0.24454(14) 0.0557(8) Uani 1 1 d . . . . .
H22Y H 0.6257 0.4856 0.2177 0.067 Uiso 1 1 calc R U . . .
C23Y C 0.6723(3) 0.3732(2) 0.26170(15) 0.0609(9) Uani 1 1 d . . . . .
H23Y H 0.6030 0.3545 0.2469 0.073 Uiso 1 1 calc R U . . .
C24Y C 0.7606(3) 0.32200(19) 0.30106(15) 0.0554(8) Uani 1 1 d . . . . .
C25Y C 0.8576(3) 0.3529(2) 0.32083(14) 0.0555(8) Uani 1 1 d . . . . .
H25Y H 0.9197 0.3199 0.3478 0.067 Uiso 1 1 calc R U . . .
C26Y C 0.8650(3) 0.43112(19) 0.30184(13) 0.0527(8) Uani 1 1 d . . . . .
H26Y H 0.9328 0.4512 0.3166 0.063 Uiso 1 1 calc R U . . .
C27Y C 0.7575(4) 0.2351(2) 0.32216(18) 0.0782(11) Uani 1 1 d . . . . .
H27Y H 0.8137 0.2075 0.3532 0.094 Uiso 1 1 calc R U . . .
C28Y C 0.6875(4) 0.1981(3) 0.3018(2) 0.1106(15) Uani 1 1 d . . . . .
H28C H 0.6303 0.2241 0.2707 0.133 Uiso 1 1 calc R U . . .
H28D H 0.6898 0.1432 0.3170 0.133 Uiso 1 1 calc R U . . .
C32Y C 1.0962(3) 0.5901(2) 0.21743(14) 0.0568(8) Uani 1 1 d . . . . .
H32Y H 1.0736 0.6299 0.2470 0.068 Uiso 1 1 calc R U . . .
C33Y C 1.2256(3) 0.5700(2) 0.19134(16) 0.0674(10) Uani 1 1 d . . . . .
H33Y H 1.2898 0.5956 0.2032 0.081 Uiso 1 1 calc R U . . .
C34Y C 1.2631(4) 0.5130(3) 0.14824(16) 0.0756(11) Uani 1 1 d D U . . .
C35Y C 1.1652(4) 0.4762(2) 0.13493(15) 0.0736(11) Uani 1 1 d . . . . .
H35Y H 1.1866 0.4349 0.1065 0.088 Uiso 1 1 calc R U . . .
C36Y C 1.0375(3) 0.4992(2) 0.16251(14) 0.0591(9) Uani 1 1 d . . . . .
H36Y H 0.9723 0.4731 0.1522 0.071 Uiso 1 1 calc R U . . .
C37Y C 1.4047(9) 0.5107(7) 0.1207(5) 0.067(3) Uani 0.556(11) 1 d D U P F 1
H37Y H 1.4477 0.5507 0.1305 0.081 Uiso 0.556(11) 1 calc R U P F 1
C38Y C 1.4676(9) 0.4552(6) 0.0840(4) 0.103(4) Uani 0.556(11) 1 d D U P F 1
H38C H 1.4254 0.4150 0.0738 0.123 Uiso 0.556(11) 1 calc R U P F 1
H38D H 1.5560 0.4547 0.0672 0.123 Uiso 0.556(11) 1 calc R U P F 1
C42Y C 0.7781(3) 0.7822(2) 0.25030(14) 0.0517(8) Uani 1 1 d . . . . .
H42Y H 0.7486 0.7672 0.2908 0.062 Uiso 1 1 calc R U . . .
C43Y C 0.7849(3) 0.8620(2) 0.23630(16) 0.0561(8) Uani 1 1 d . . . . .
H43Y H 0.7608 0.9004 0.2668 0.067 Uiso 1 1 calc R U . . .
C44Y C 0.8263(3) 0.8869(2) 0.17833(17) 0.0531(8) Uani 1 1 d . . . . .
C45Y C 0.8603(3) 0.8269(2) 0.13664(15) 0.0601(9) Uani 1 1 d . . . . .
H45Y H 0.8900 0.8405 0.0959 0.072 Uiso 1 1 calc R U . . .
C46Y C 0.8513(3) 0.7476(2) 0.15384(14) 0.0530(8) Uani 1 1 d . . . . .
H46Y H 0.8752 0.7079 0.1242 0.064 Uiso 1 1 calc R U . . .
C47Y C 0.8347(3) 0.9717(2) 0.15998(19) 0.0725(10) Uani 1 1 d . . . . .
H47Y H 0.8528 0.9847 0.1178 0.087 Uiso 1 1 calc R U . . .
C48Y C 0.8196(4) 1.0304(2) 0.1960(2) 0.0901(13) Uani 1 1 d . . . . .
H48C H 0.8013 1.0203 0.2385 0.108 Uiso 1 1 calc R U . . .
H48D H 0.8268 1.0835 0.1798 0.108 Uiso 1 1 calc R U . . .
S2X2 S 0.5978(9) 0.2178(10) 0.1148(6) 0.092(3) Uani 0.53(2) 1 d D U P B 2
C37Z C 1.3895(9) 0.4693(7) 0.1134(6) 0.062(3) Uani 0.444(11) 1 d D U P F 2
H37Z H 1.4024 0.4174 0.0970 0.074 Uiso 0.444(11) 1 calc R U P F 2
C38Z C 1.4778(12) 0.5109(8) 0.1086(6) 0.073(4) Uani 0.444(11) 1 d D U P F 2
H38E H 1.4582 0.5625 0.1261 0.087 Uiso 0.444(11) 1 calc R U P F 2
H38F H 1.5629 0.4902 0.0875 0.087 Uiso 0.444(11) 1 calc R U P F 2
C18Z C 0.072(3) 0.767(3) 0.3170(18) 0.061(8) Uani 0.21(5) 1 d D U P E 2
H18E H 0.0731 0.7814 0.2745 0.073 Uiso 0.21(5) 1 calc R U P E 2
H18F H -0.0099 0.7790 0.3417 0.073 Uiso 0.21(5) 1 calc R U P E 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
C1A C11A 1.358(5) . ?
C1A C2A 1.385(5) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.405(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.395(5) . ?
C3A H3A 0.9500 . ?
C4A C41A 1.376(5) . ?
C4A H4A 0.9500 . ?
C5A C51A 1.374(4) . ?
C5A C6A 1.381(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.363(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.376(5) . ?
C7A H7A 0.9500 . ?
C8A C81A 1.376(5) . ?
C8A H8A 0.9500 . ?
C9A C81A 1.487(5) . ?
C9A C11A 1.503(5) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C11A C41A 1.393(4) . ?
C41A C51A 1.467(5) . ?
C51A C81A 1.426(4) . ?
C1B C2B 1.374(12) . ?
C1B C11B 1.421(13) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.344(14) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.436(10) . ?
C3B H3B 0.9500 . ?
C4B C41B 1.343(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.421(15) . ?
C5B C51B 1.447(16) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.368(14) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.379(16) . ?
C7B H7B 0.9500 . ?
C8B C81B 1.329(15) . ?
C8B H8B 0.9500 . ?
C9B C11B 1.463(10) . ?
C9B C81B 1.583(11) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C11B C41B 1.390(12) . ?
C41B C51B 1.466(10) . ?
C51B C81B 1.387(11) . ?
Ni1X N1X 2.040(3) . ?
Ni1X N2X 2.055(3) . ?
Ni1X N21X 2.114(2) . ?
Ni1X N31X 2.127(2) . ?
Ni1X N41X 2.138(2) . ?
Ni1X N11X 2.153(2) . ?
S2X1 C2X 1.605(6) . ?
N1X C1X 1.133(3) . ?
N2X C2X 1.149(3) . ?
N11X C16X 1.320(3) . ?
N11X C12X 1.330(4) . ?
N21X C22X 1.341(3) . ?
N21X C26X 1.344(3) . ?
N31X C36X 1.338(3) . ?
N31X C32X 1.343(3) . ?
N41X C42X 1.335(3) . ?
N41X C46X 1.342(4) . ?
C1X S1X2 1.619(5) . ?
C1X S1X1 1.689(4) . ?
C2X S2X2 1.719(6) . ?
C12X C13X 1.373(4) . ?
C12X H12X 0.9500 . ?
C13X C14X 1.376(4) . ?
C13X H13X 0.9500 . ?
C14X C15X 1.368(4) . ?
C14X C17X 1.470(5) . ?
C15X C16X 1.379(4) . ?
C15X H15X 0.9500 . ?
C16X H16X 0.9500 . ?
C17X C18X 1.281(5) . ?
C17X H17X 0.9500 . ?
C18X H18A 0.9500 . ?
C18X H18B 0.9500 . ?
C22X C23X 1.370(4) . ?
C22X H22X 0.9500 . ?
C23X C24X 1.387(4) . ?
C23X H23X 0.9500 . ?
C24X C25X 1.391(4) . ?
C24X C27X 1.464(4) . ?
C25X C26X 1.362(4) . ?
C25X H25X 0.9500 . ?
C26X H26X 0.9500 . ?
C27X C28X 1.308(5) . ?
C27X H27X 0.9500 . ?
C28X H28A 0.9500 . ?
C28X H28B 0.9500 . ?
C32X C33X 1.372(4) . ?
C32X H32X 0.9500 . ?
C33X C34X 1.391(4) . ?
C33X H33X 0.9500 . ?
C34X C35X 1.391(4) . ?
C34X C37X 1.467(4) . ?
C35X C36X 1.374(4) . ?
C35X H35X 0.9500 . ?
C36X H36X 0.9500 . ?
C37X C38X 1.315(4) . ?
C37X H37X 0.9500 . ?
C38X H38A 0.9500 . ?
C38X H38B 0.9500 . ?
C42X C43X 1.384(4) . ?
C42X H42X 0.9500 . ?
C43X C44X 1.384(4) . ?
C43X H43X 0.9500 . ?
C44X C45X 1.378(4) . ?
C44X C47X 1.469(4) . ?
C45X C46X 1.369(4) . ?
C45X H45X 0.9500 . ?
C46X H46X 0.9500 . ?
C47X C48X 1.273(4) . ?
C47X H47X 0.9500 . ?
C48X H48A 0.9500 . ?
C48X H48B 0.9500 . ?
Ni1Y N1Y 2.052(3) . ?
Ni1Y N2Y 2.058(3) . ?
Ni1Y N21Y 2.100(2) . ?
Ni1Y N31Y 2.123(2) . ?
Ni1Y N41Y 2.128(2) . ?
Ni1Y N11Y 2.133(2) . ?
S1Y C1Y 1.625(3) . ?
S2Y C2Y 1.630(3) . ?
N1Y C1Y 1.155(3) . ?
N2Y C2Y 1.151(3) . ?
N11Y C12Y 1.340(3) . ?
N11Y C16Y 1.341(3) . ?
N21Y C22Y 1.335(3) . ?
N21Y C26Y 1.341(3) . ?
N31Y C36Y 1.339(3) . ?
N31Y C32Y 1.341(4) . ?
N41Y C46Y 1.335(3) . ?
N41Y C42Y 1.337(3) . ?
C12Y C13Y 1.367(4) . ?
C12Y H12Y 0.9500 . ?
C13Y C14Y 1.396(4) . ?
C13Y H13Y 0.9500 . ?
C14Y C15Y 1.384(4) . ?
C14Y C17Y 1.462(4) . ?
C15Y C16Y 1.375(4) . ?
C15Y H15Y 0.9500 . ?
C16Y H16Y 0.9500 . ?
C17Y C18Z 1.294(16) . ?
C17Y C18Y 1.321(9) . ?
C17Y H17Y 0.9500 . ?
C18Y H18C 0.9500 . ?
C18Y H18D 0.9500 . ?
C22Y C23Y 1.376(4) . ?
C22Y H22Y 0.9500 . ?
C23Y C24Y 1.392(4) . ?
C23Y H23Y 0.9500 . ?
C24Y C25Y 1.366(4) . ?
C24Y C27Y 1.502(5) . ?
C25Y C26Y 1.365(4) . ?
C25Y H25Y 0.9500 . ?
C26Y H26Y 0.9500 . ?
C27Y C28Y 1.211(5) . ?
C27Y H27Y 0.9500 . ?
C28Y H28C 0.9500 . ?
C28Y H28D 0.9500 . ?
C32Y C33Y 1.372(4) . ?
C32Y H32Y 0.9500 . ?
C33Y C34Y 1.373(5) . ?
C33Y H33Y 0.9500 . ?
C34Y C35Y 1.383(5) . ?
C34Y C37Z 1.499(10) . ?
C34Y C37Y 1.522(9) . ?
C35Y C36Y 1.372(4) . ?
C35Y H35Y 0.9500 . ?
C36Y H36Y 0.9500 . ?
C37Y C38Y 1.295(11) . ?
C37Y H37Y 0.9500 . ?
C38Y H38C 0.9500 . ?
C38Y H38D 0.9500 . ?
C42Y C43Y 1.369(4) . ?
C42Y H42Y 0.9500 . ?
C43Y C44Y 1.375(4) . ?
C43Y H43Y 0.9500 . ?
C44Y C45Y 1.386(4) . ?
C44Y C47Y 1.471(4) . ?
C45Y C46Y 1.378(4) . ?
C45Y H45Y 0.9500 . ?
C46Y H46Y 0.9500 . ?
C47Y C48Y 1.295(5) . ?
C47Y H47Y 0.9500 . ?
C48Y H48C 0.9500 . ?
C48Y H48D 0.9500 . ?
C37Z C38Z 1.279(12) . ?
C37Z H37Z 0.9500 . ?
C38Z H38E 0.9500 . ?
C38Z H38F 0.9500 . ?
C18Z H18E 0.9500 . ?
C18Z H18F 0.9500 . ?

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
C11A C1A C2A 120.5(4) . . ?
C11A C1A H1A 119.8 . . ?
C2A C1A H1A 119.8 . . ?
C1A C2A C3A 119.9(4) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 119.5(4) . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A H3A 120.2 . . ?
C41A C4A C3A 118.9(4) . . ?
C41A C4A H4A 120.5 . . ?
C3A C4A H4A 120.5 . . ?
C51A C5A C6A 119.2(3) . . ?
C51A C5A H5A 120.4 . . ?
C6A C5A H5A 120.4 . . ?
C7A C6A C5A 121.1(3) . . ?
C7A C6A H6A 119.5 . . ?
C5A C6A H6A 119.5 . . ?
C6A C7A C8A 121.0(4) . . ?
C6A C7A H7A 119.5 . . ?
C8A C7A H7A 119.5 . . ?
C7A C8A C81A 119.5(3) . . ?
C7A C8A H8A 120.2 . . ?
C81A C8A H8A 120.2 . . ?
C81A C9A C11A 103.3(3) . . ?
C81A C9A H9A1 111.1 . . ?
C11A C9A H9A1 111.1 . . ?
C81A C9A H9A2 111.1 . . ?
C11A C9A H9A2 111.1 . . ?
H9A1 C9A H9A2 109.1 . . ?
C1A C11A C41A 119.8(4) . . ?
C1A C11A C9A 129.5(4) . . ?
C41A C11A C9A 110.7(3) . . ?
C4A C41A C11A 121.3(4) . . ?
C4A C41A C51A 130.5(3) . . ?
C11A C41A C51A 108.2(3) . . ?
C5A C51A C81A 119.8(3) . . ?
C5A C51A C41A 132.2(3) . . ?
C81A C51A C41A 108.1(3) . . ?
C8A C81A C51A 119.4(3) . . ?
C8A C81A C9A 130.9(3) . . ?
C51A C81A C9A 109.7(4) . . ?
C2B C1B C11B 117.1(11) . . ?
C2B C1B H1B 121.5 . . ?
C11B C1B H1B 121.5 . . ?
C3B C2B C1B 124.0(13) . . ?
C3B C2B H2B 118.0 . . ?
C1B C2B H2B 118.0 . . ?
C2B C3B C4B 119.7(9) . . ?
C2B C3B H3B 120.1 . . ?
C4B C3B H3B 120.1 . . ?
C41B C4B C3B 116.1(8) . . ?
C41B C4B H4B 121.9 . . ?
C3B C4B H4B 121.9 . . ?
C6B C5B C51B 114.2(12) . . ?
C6B C5B H5B 122.9 . . ?
C51B C5B H5B 122.9 . . ?
C7B C6B C5B 122.5(12) . . ?
C7B C6B H6B 118.8 . . ?
C5B C6B H6B 118.8 . . ?
C6B C7B C8B 121.5(12) . . ?
C6B C7B H7B 119.2 . . ?
C8B C7B H7B 119.2 . . ?
C81B C8B C7B 118.0(14) . . ?
C81B C8B H8B 121.0 . . ?
C7B C8B H8B 121.0 . . ?
C11B C9B C81B 102.0(7) . . ?
C11B C9B H9B1 111.4 . . ?
C81B C9B H9B1 111.4 . . ?
C11B C9B H9B2 111.4 . . ?
C81B C9B H9B2 111.4 . . ?
H9B1 C9B H9B2 109.2 . . ?
C41B C11B C1B 117.9(9) . . ?
C41B C11B C9B 113.2(8) . . ?
C1B C11B C9B 128.9(9) . . ?
C4B C41B C11B 125.0(8) . . ?
C4B C41B C51B 128.4(8) . . ?
C11B C41B C51B 106.6(8) . . ?
C81B C51B C5B 119.8(9) . . ?
C81B C51B C41B 111.4(9) . . ?
C5B C51B C41B 128.9(9) . . ?
C8B C81B C51B 124.0(10) . . ?
C8B C81B C9B 129.3(9) . . ?
C51B C81B C9B 106.7(8) . . ?
N1X Ni1X N2X 177.47(9) . . ?
N1X Ni1X N21X 91.16(10) . . ?
N2X Ni1X N21X 90.18(9) . . ?
N1X Ni1X N31X 87.22(9) . . ?
N2X Ni1X N31X 90.68(9) . . ?
N21X Ni1X N31X 88.01(9) . . ?
N1X Ni1X N41X 90.69(10) . . ?
N2X Ni1X N41X 88.01(10) . . ?
N21X Ni1X N41X 177.89(9) . . ?
N31X Ni1X N41X 93.09(9) . . ?
N1X Ni1X N11X 90.49(10) . . ?
N2X Ni1X N11X 91.63(9) . . ?
N21X Ni1X N11X 91.22(9) . . ?
N31X Ni1X N11X 177.57(9) . . ?
N41X Ni1X N11X 87.75(9) . . ?
C1X N1X Ni1X 166.8(3) . . ?
C2X N2X Ni1X 155.6(3) . . ?
C16X N11X C12X 115.2(3) . . ?
C16X N11X Ni1X 120.9(2) . . ?
C12X N11X Ni1X 123.9(2) . . ?
C22X N21X C26X 116.4(3) . . ?
C22X N21X Ni1X 121.5(2) . . ?
C26X N21X Ni1X 122.0(2) . . ?
C36X N31X C32X 116.3(2) . . ?
C36X N31X Ni1X 121.5(2) . . ?
C32X N31X Ni1X 122.0(2) . . ?
C42X N41X C46X 115.7(3) . . ?
C42X N41X Ni1X 124.3(2) . . ?
C46X N41X Ni1X 120.0(2) . . ?
N1X C1X S1X2 157.1(6) . . ?
N1X C1X S1X1 166.0(4) . . ?
N2X C2X S2X1 164.4(6) . . ?
N2X C2X S2X2 167.7(7) . . ?
N11X C12X C13X 124.6(3) . . ?
N11X C12X H12X 117.7 . . ?
C13X C12X H12X 117.7 . . ?
C12X C13X C14X 120.0(3) . . ?
C12X C13X H13X 120.0 . . ?
C14X C13X H13X 120.0 . . ?
C15X C14X C13X 115.3(3) . . ?
C15X C14X C17X 120.7(3) . . ?
C13X C14X C17X 124.0(3) . . ?
C14X C15X C16X 121.2(3) . . ?
C14X C15X H15X 119.4 . . ?
C16X C15X H15X 119.4 . . ?
N11X C16X C15X 123.6(3) . . ?
N11X C16X H16X 118.2 . . ?
C15X C16X H16X 118.2 . . ?
C18X C17X C14X 126.6(4) . . ?
C18X C17X H17X 116.7 . . ?
C14X C17X H17X 116.7 . . ?
C17X C18X H18A 120.0 . . ?
C17X C18X H18B 120.0 . . ?
H18A C18X H18B 120.0 . . ?
N21X C22X C23X 123.0(3) . . ?
N21X C22X H22X 118.5 . . ?
C23X C22X H22X 118.5 . . ?
C22X C23X C24X 120.7(3) . . ?
C22X C23X H23X 119.7 . . ?
C24X C23X H23X 119.7 . . ?
C23X C24X C25X 116.0(3) . . ?
C23X C24X C27X 120.6(3) . . ?
C25X C24X C27X 123.4(3) . . ?
C26X C25X C24X 120.2(3) . . ?
C26X C25X H25X 119.9 . . ?
C24X C25X H25X 119.9 . . ?
N21X C26X C25X 123.7(3) . . ?
N21X C26X H26X 118.2 . . ?
C25X C26X H26X 118.2 . . ?
C28X C27X C24X 126.6(4) . . ?
C28X C27X H27X 116.7 . . ?
C24X C27X H27X 116.7 . . ?
C27X C28X H28A 120.0 . . ?
C27X C28X H28B 120.0 . . ?
H28A C28X H28B 120.0 . . ?
N31X C32X C33X 123.2(3) . . ?
N31X C32X H32X 118.4 . . ?
C33X C32X H32X 118.4 . . ?
C32X C33X C34X 120.6(3) . . ?
C32X C33X H33X 119.7 . . ?
C34X C33X H33X 119.7 . . ?
C35X C34X C33X 116.0(3) . . ?
C35X C34X C37X 123.3(3) . . ?
C33X C34X C37X 120.6(3) . . ?
C36X C35X C34X 119.9(3) . . ?
C36X C35X H35X 120.0 . . ?
C34X C35X H35X 120.0 . . ?
N31X C36X C35X 123.9(3) . . ?
N31X C36X H36X 118.0 . . ?
C35X C36X H36X 118.0 . . ?
C38X C37X C34X 126.7(3) . . ?
C38X C37X H37X 116.6 . . ?
C34X C37X H37X 116.6 . . ?
C37X C38X H38A 120.0 . . ?
C37X C38X H38B 120.0 . . ?
H38A C38X H38B 120.0 . . ?
N41X C42X C43X 123.3(3) . . ?
N41X C42X H42X 118.3 . . ?
C43X C42X H42X 118.3 . . ?
C42X C43X C44X 120.3(3) . . ?
C42X C43X H43X 119.8 . . ?
C44X C43X H43X 119.8 . . ?
C45X C44X C43X 116.2(3) . . ?
C45X C44X C47X 122.7(3) . . ?
C43X C44X C47X 121.1(3) . . ?
C46X C45X C44X 120.2(3) . . ?
C46X C45X H45X 119.9 . . ?
C44X C45X H45X 119.9 . . ?
N41X C46X C45X 124.2(3) . . ?
N41X C46X H46X 117.9 . . ?
C45X C46X H46X 117.9 . . ?
C48X C47X C44X 126.8(3) . . ?
C48X C47X H47X 116.6 . . ?
C44X C47X H47X 116.6 . . ?
C47X C48X H48A 120.0 . . ?
C47X C48X H48B 120.0 . . ?
H48A C48X H48B 120.0 . . ?
N1Y Ni1Y N2Y 178.39(9) . . ?
N1Y Ni1Y N21Y 90.62(9) . . ?
N2Y Ni1Y N21Y 90.95(9) . . ?
N1Y Ni1Y N31Y 90.42(9) . . ?
N2Y Ni1Y N31Y 89.92(9) . . ?
N21Y Ni1Y N31Y 90.85(9) . . ?
N1Y Ni1Y N41Y 89.76(9) . . ?
N2Y Ni1Y N41Y 88.67(9) . . ?
N21Y Ni1Y N41Y 179.44(9) . . ?
N31Y Ni1Y N41Y 89.57(9) . . ?
N1Y Ni1Y N11Y 88.98(9) . . ?
N2Y Ni1Y N11Y 90.68(9) . . ?
N21Y Ni1Y N11Y 89.12(9) . . ?
N31Y Ni1Y N11Y 179.40(9) . . ?
N41Y Ni1Y N11Y 90.47(9) . . ?
C1Y N1Y Ni1Y 166.6(2) . . ?
C2Y N2Y Ni1Y 162.2(2) . . ?
C12Y N11Y C16Y 116.3(2) . . ?
C12Y N11Y Ni1Y 121.88(19) . . ?
C16Y N11Y Ni1Y 121.8(2) . . ?
C22Y N21Y C26Y 116.3(3) . . ?
C22Y N21Y Ni1Y 122.0(2) . . ?
C26Y N21Y Ni1Y 121.7(2) . . ?
C36Y N31Y C32Y 116.2(3) . . ?
C36Y N31Y Ni1Y 122.8(2) . . ?
C32Y N31Y Ni1Y 120.8(2) . . ?
C46Y N41Y C42Y 116.3(3) . . ?
C46Y N41Y Ni1Y 123.2(2) . . ?
C42Y N41Y Ni1Y 120.5(2) . . ?
N1Y C1Y S1Y 178.8(3) . . ?
N2Y C2Y S2Y 178.9(3) . . ?
N11Y C12Y C13Y 123.4(3) . . ?
N11Y C12Y H12Y 118.3 . . ?
C13Y C12Y H12Y 118.3 . . ?
C12Y C13Y C14Y 120.5(3) . . ?
C12Y C13Y H13Y 119.7 . . ?
C14Y C13Y H13Y 119.7 . . ?
C15Y C14Y C13Y 116.0(3) . . ?
C15Y C14Y C17Y 121.0(3) . . ?
C13Y C14Y C17Y 123.0(3) . . ?
C16Y C15Y C14Y 120.1(3) . . ?
C16Y C15Y H15Y 119.9 . . ?
C14Y C15Y H15Y 119.9 . . ?
N11Y C16Y C15Y 123.7(3) . . ?
N11Y C16Y H16Y 118.2 . . ?
C15Y C16Y H16Y 118.2 . . ?
C18Z C17Y C14Y 134.0(19) . . ?
C18Y C17Y C14Y 123.1(9) . . ?
C18Y C17Y H17Y 118.5 . . ?
C14Y C17Y H17Y 118.5 . . ?
C17Y C18Y H18C 120.0 . . ?
C17Y C18Y H18D 120.0 . . ?
H18C C18Y H18D 120.0 . . ?
N21Y C22Y C23Y 123.6(3) . . ?
N21Y C22Y H22Y 118.2 . . ?
C23Y C22Y H22Y 118.2 . . ?
C22Y C23Y C24Y 119.1(3) . . ?
C22Y C23Y H23Y 120.5 . . ?
C24Y C23Y H23Y 120.5 . . ?
C25Y C24Y C23Y 117.4(3) . . ?
C25Y C24Y C27Y 118.3(3) . . ?
C23Y C24Y C27Y 124.3(3) . . ?
C26Y C25Y C24Y 120.0(3) . . ?
C26Y C25Y H25Y 120.0 . . ?
C24Y C25Y H25Y 120.0 . . ?
N21Y C26Y C25Y 123.7(3) . . ?
N21Y C26Y H26Y 118.2 . . ?
C25Y C26Y H26Y 118.2 . . ?
C28Y C27Y C24Y 123.8(4) . . ?
C28Y C27Y H27Y 118.1 . . ?
C24Y C27Y H27Y 118.1 . . ?
C27Y C28Y H28C 120.0 . . ?
C27Y C28Y H28D 120.0 . . ?
H28C C28Y H28D 120.0 . . ?
N31Y C32Y C33Y 123.2(3) . . ?
N31Y C32Y H32Y 118.4 . . ?
C33Y C32Y H32Y 118.4 . . ?
C32Y C33Y C34Y 120.6(3) . . ?
C32Y C33Y H33Y 119.7 . . ?
C34Y C33Y H33Y 119.7 . . ?
C33Y C34Y C35Y 116.3(3) . . ?
C33Y C34Y C37Z 138.0(5) . . ?
C35Y C34Y C37Z 105.4(5) . . ?
C33Y C34Y C37Y 110.0(5) . . ?
C35Y C34Y C37Y 133.5(5) . . ?
C36Y C35Y C34Y 120.3(4) . . ?
C36Y C35Y H35Y 119.8 . . ?
C34Y C35Y H35Y 119.8 . . ?
N31Y C36Y C35Y 123.3(3) . . ?
N31Y C36Y H36Y 118.3 . . ?
C35Y C36Y H36Y 118.3 . . ?
C38Y C37Y C34Y 121.2(11) . . ?
C38Y C37Y H37Y 119.4 . . ?
C34Y C37Y H37Y 119.4 . . ?
C37Y C38Y H38C 120.0 . . ?
C37Y C38Y H38D 120.0 . . ?
H38C C38Y H38D 120.0 . . ?
N41Y C42Y C43Y 123.7(3) . . ?
N41Y C42Y H42Y 118.2 . . ?
C43Y C42Y H42Y 118.2 . . ?
C42Y C43Y C44Y 120.4(3) . . ?
C42Y C43Y H43Y 119.8 . . ?
C44Y C43Y H43Y 119.8 . . ?
C43Y C44Y C45Y 116.1(3) . . ?
C43Y C44Y C47Y 123.3(3) . . ?
C45Y C44Y C47Y 120.6(3) . . ?
C46Y C45Y C44Y 120.4(3) . . ?
C46Y C45Y H45Y 119.8 . . ?
C44Y C45Y H45Y 119.8 . . ?
N41Y C46Y C45Y 123.0(3) . . ?
N41Y C46Y H46Y 118.5 . . ?
C45Y C46Y H46Y 118.5 . . ?
C48Y C47Y C44Y 126.1(4) . . ?
C48Y C47Y H47Y 117.0 . . ?
C44Y C47Y H47Y 117.0 . . ?
C47Y C48Y H48C 120.0 . . ?
C47Y C48Y H48D 120.0 . . ?
H48C C48Y H48D 120.0 . . ?
C38Z C37Z C34Y 111.3(12) . . ?
C38Z C37Z H37Z 124.4 . . ?
C34Y C37Z H37Z 124.4 . . ?
C37Z C38Z H38E 120.0 . . ?
C37Z C38Z H38F 120.0 . . ?
H38E C38Z H38F 120.0 . . ?
C17Y C18Z H18E 120.0 . . ?
C17Y C18Z H18F 120.0 . . ?
H18E C18Z H18F 120.0 . . ?

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
C11A C1A C2A C3A 0.0(6) . . . . ?
C1A C2A C3A C4A -1.4(5) . . . . ?
C2A C3A C4A C41A 1.3(5) . . . . ?
C51A C5A C6A C7A 1.2(5) . . . . ?
C5A C6A C7A C8A -1.2(5) . . . . ?
C6A C7A C8A C81A -0.2(5) . . . . ?
C2A C1A C11A C41A 1.5(5) . . . . ?
C2A C1A C11A C9A -178.6(3) . . . . ?
C81A C9A C11A C1A -179.0(3) . . . . ?
C81A C9A C11A C41A 0.9(4) . . . . ?
C3A C4A C41A C11A 0.3(5) . . . . ?
C3A C4A C41A C51A -179.3(3) . . . . ?
C1A C11A C41A C4A -1.6(5) . . . . ?
C9A C11A C41A C4A 178.4(3) . . . . ?
C1A C11A C41A C51A 178.0(3) . . . . ?
C9A C11A C41A C51A -2.0(4) . . . . ?
C6A C5A C51A C81A 0.1(5) . . . . ?
C6A C5A C51A C41A -179.4(3) . . . . ?
C4A C41A C51A C5A 1.4(6) . . . . ?
C11A C41A C51A C5A -178.2(3) . . . . ?
C4A C41A C51A C81A -178.1(3) . . . . ?
C11A C41A C51A C81A 2.3(4) . . . . ?
C7A C8A C81A C51A 1.6(5) . . . . ?
C7A C8A C81A C9A -178.7(3) . . . . ?
C5A C51A C81A C8A -1.5(5) . . . . ?
C41A C51A C81A C8A 178.1(3) . . . . ?
C5A C51A C81A C9A 178.7(3) . . . . ?
C41A C51A C81A C9A -1.7(3) . . . . ?
C11A C9A C81A C8A -179.2(3) . . . . ?
C11A C9A C81A C51A 0.5(3) . . . . ?
C11B C1B C2B C3B -4.8(13) . . . . ?
C1B C2B C3B C4B 6.2(14) . . . . ?
C2B C3B C4B C41B -4.0(11) . . . . ?
C51B C5B C6B C7B 1.0(14) . . . . ?
C5B C6B C7B C8B 1.3(17) . . . . ?
C6B C7B C8B C81B -2.5(16) . . . . ?
C2B C1B C11B C41B 1.5(12) . . . . ?
C2B C1B C11B C9B -180.0(7) . . . . ?
C81B C9B C11B C41B -2.4(8) . . . . ?
C81B C9B C11B C1B 179.0(8) . . . . ?
C3B C4B C41B C11B 1.0(10) . . . . ?
C3B C4B C41B C51B -179.8(7) . . . . ?
C1B C11B C41B C4B 0.2(11) . . . . ?
C9B C11B C41B C4B -178.6(6) . . . . ?
C1B C11B C41B C51B -179.2(7) . . . . ?
C9B C11B C41B C51B 2.1(8) . . . . ?
C6B C5B C51B C81B -2.2(12) . . . . ?
C6B C5B C51B C41B 177.8(7) . . . . ?
C4B C41B C51B C81B 179.9(7) . . . . ?
C11B C41B C51B C81B -0.8(9) . . . . ?
C4B C41B C51B C5B -0.1(13) . . . . ?
C11B C41B C51B C5B 179.2(8) . . . . ?
C7B C8B C81B C51B 1.2(14) . . . . ?
C7B C8B C81B C9B -176.5(8) . . . . ?
C5B C51B C81B C8B 1.2(13) . . . . ?
C41B C51B C81B C8B -178.8(8) . . . . ?
C5B C51B C81B C9B 179.3(7) . . . . ?
C41B C51B C81B C9B -0.7(9) . . . . ?
C11B C9B C81B C8B 179.8(9) . . . . ?
C11B C9B C81B C51B 1.8(8) . . . . ?
Ni1X N1X C1X S1X2 -85.6(15) . . . . ?
Ni1X N1X C1X S1X1 93.3(17) . . . . ?
Ni1X N2X C2X S2X1 41.9(16) . . . . ?
Ni1X N2X C2X S2X2 -119.6(15) . . . . ?
C16X N11X C12X C13X 2.2(6) . . . . ?
Ni1X N11X C12X C13X -174.6(3) . . . . ?
N11X C12X C13X C14X -2.5(7) . . . . ?
C12X C13X C14X C15X 0.5(6) . . . . ?
C12X C13X C14X C17X 180.0(4) . . . . ?
C13X C14X C15X C16X 1.4(5) . . . . ?
C17X C14X C15X C16X -178.1(3) . . . . ?
C12X N11X C16X C15X -0.2(5) . . . . ?
Ni1X N11X C16X C15X 176.8(2) . . . . ?
C14X C15X C16X N11X -1.7(5) . . . . ?
C15X C14X C17X C18X 173.7(4) . . . . ?
C13X C14X C17X C18X -5.8(7) . . . . ?
C26X N21X C22X C23X -1.4(4) . . . . ?
Ni1X N21X C22X C23X 174.0(2) . . . . ?
N21X C22X C23X C24X 1.1(5) . . . . ?
C22X C23X C24X C25X -0.2(4) . . . . ?
C22X C23X C24X C27X -179.4(3) . . . . ?
C23X C24X C25X C26X -0.3(4) . . . . ?
C27X C24X C25X C26X 178.9(3) . . . . ?
C22X N21X C26X C25X 0.9(4) . . . . ?
Ni1X N21X C26X C25X -174.5(2) . . . . ?
C24X C25X C26X N21X -0.1(5) . . . . ?
C23X C24X C27X C28X 170.6(4) . . . . ?
C25X C24X C27X C28X -8.6(6) . . . . ?
C36X N31X C32X C33X -2.3(4) . . . . ?
Ni1X N31X C32X C33X 171.6(2) . . . . ?
N31X C32X C33X C34X 1.2(4) . . . . ?
C32X C33X C34X C35X 0.9(4) . . . . ?
C32X C33X C34X C37X -176.9(3) . . . . ?
C33X C34X C35X C36X -1.7(4) . . . . ?
C37X C34X C35X C36X 176.0(3) . . . . ?
C32X N31X C36X C35X 1.5(4) . . . . ?
Ni1X N31X C36X C35X -172.5(2) . . . . ?
C34X C35X C36X N31X 0.5(4) . . . . ?
C35X C34X C37X C38X 2.1(5) . . . . ?
C33X C34X C37X C38X 179.8(3) . . . . ?
C46X N41X C42X C43X -0.4(4) . . . . ?
Ni1X N41X C42X C43X -178.1(2) . . . . ?
N41X C42X C43X C44X 0.5(4) . . . . ?
C42X C43X C44X C45X -0.4(4) . . . . ?
C42X C43X C44X C47X 178.1(3) . . . . ?
C43X C44X C45X C46X 0.2(4) . . . . ?
C47X C44X C45X C46X -178.2(3) . . . . ?
C42X N41X C46X C45X 0.2(5) . . . . ?
Ni1X N41X C46X C45X 178.0(2) . . . . ?
C44X C45X C46X N41X -0.1(5) . . . . ?
C45X C44X C47X C48X -10.6(5) . . . . ?
C43X C44X C47X C48X 171.0(4) . . . . ?
C16Y N11Y C12Y C13Y 0.0(4) . . . . ?
Ni1Y N11Y C12Y C13Y 178.2(2) . . . . ?
N11Y C12Y C13Y C14Y -1.2(5) . . . . ?
C12Y C13Y C14Y C15Y 1.6(4) . . . . ?
C12Y C13Y C14Y C17Y -178.8(3) . . . . ?
C13Y C14Y C15Y C16Y -1.0(4) . . . . ?
C17Y C14Y C15Y C16Y 179.5(3) . . . . ?
C12Y N11Y C16Y C15Y 0.7(4) . . . . ?
Ni1Y N11Y C16Y C15Y -177.5(2) . . . . ?
C14Y C15Y C16Y N11Y -0.2(5) . . . . ?
C15Y C14Y C17Y C18Z -167(3) . . . . ?
C13Y C14Y C17Y C18Z 14(3) . . . . ?
C15Y C14Y C17Y C18Y 163.8(15) . . . . ?
C13Y C14Y C17Y C18Y -15.8(15) . . . . ?
C26Y N21Y C22Y C23Y -0.8(4) . . . . ?
Ni1Y N21Y C22Y C23Y -178.8(2) . . . . ?
N21Y C22Y C23Y C24Y 0.2(5) . . . . ?
C22Y C23Y C24Y C25Y 0.3(5) . . . . ?
C22Y C23Y C24Y C27Y -178.7(3) . . . . ?
C23Y C24Y C25Y C26Y -0.1(5) . . . . ?
C27Y C24Y C25Y C26Y 178.9(3) . . . . ?
C22Y N21Y C26Y C25Y 1.0(4) . . . . ?
Ni1Y N21Y C26Y C25Y 179.0(2) . . . . ?
C24Y C25Y C26Y N21Y -0.6(5) . . . . ?
C25Y C24Y C27Y C28Y -170.5(4) . . . . ?
C23Y C24Y C27Y C28Y 8.4(6) . . . . ?
C36Y N31Y C32Y C33Y 1.6(4) . . . . ?
Ni1Y N31Y C32Y C33Y -172.2(2) . . . . ?
N31Y C32Y C33Y C34Y 0.3(5) . . . . ?
C32Y C33Y C34Y C35Y -2.2(5) . . . . ?
C32Y C33Y C34Y C37Z -173.6(8) . . . . ?
C32Y C33Y C34Y C37Y 172.3(6) . . . . ?
C33Y C34Y C35Y C36Y 2.3(5) . . . . ?
C37Z C34Y C35Y C36Y 176.4(6) . . . . ?
C37Y C34Y C35Y C36Y -170.5(7) . . . . ?
C32Y N31Y C36Y C35Y -1.4(4) . . . . ?
Ni1Y N31Y C36Y C35Y 172.2(2) . . . . ?
C34Y C35Y C36Y N31Y -0.5(5) . . . . ?
C33Y C34Y C37Y C38Y 172.1(9) . . . . ?
C35Y C34Y C37Y C38Y -14.8(15) . . . . ?
C46Y N41Y C42Y C43Y 0.0(4) . . . . ?
Ni1Y N41Y C42Y C43Y 179.7(2) . . . . ?
N41Y C42Y C43Y C44Y 0.3(5) . . . . ?
C42Y C43Y C44Y C45Y -0.4(4) . . . . ?
C42Y C43Y C44Y C47Y 179.3(3) . . . . ?
C43Y C44Y C45Y C46Y 0.3(4) . . . . ?
C47Y C44Y C45Y C46Y -179.5(3) . . . . ?
C42Y N41Y C46Y C45Y -0.1(4) . . . . ?
Ni1Y N41Y C46Y C45Y -179.8(2) . . . . ?
C44Y C45Y C46Y N41Y 0.0(5) . . . . ?
C43Y C44Y C47Y C48Y 8.2(5) . . . . ?
C45Y C44Y C47Y C48Y -172.1(3) . . . . ?
C33Y C34Y C37Z C38Z -25.3(16) . . . . ?
C35Y C34Y C37Z C38Z 162.6(10) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_Dh3flu2_New
_database_code_depnum_ccdc_archive 'CCDC 1431484'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tetrakisvinylpyridine bisisothiocyanato nickel(II) fluorene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C30 H28 N6 Ni1 S2), C13 H10'
_chemical_formula_sum            'C133 H122 N24 Ni4 S8'
_chemical_formula_weight         2547.81

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.1821(6)
_cell_length_b                   23.1916(14)
_cell_length_c                   28.6186(17)
_cell_angle_alpha                74.6020(10)
_cell_angle_beta                 85.6830(10)
_cell_angle_gamma                81.5960(10)
_cell_volume                     6440.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    156695
_cell_measurement_theta_min      1.477
_cell_measurement_theta_max      28.431

_exptl_crystal_description       'triclinic block'
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.764
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            156648
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.477
_diffrn_reflns_theta_max         28.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             32284
_reflns_number_gt                17797
_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 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0627P)²+49.7276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32284
_refine_ls_number_parameters     1583
_refine_ls_number_restraints     444
_refine_ls_R_factor_all          0.1735
_refine_ls_R_factor_gt           0.1101
_refine_ls_wR_factor_ref         0.2973
_refine_ls_wR_factor_gt          0.2630
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_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
C1A C 0.9872(15) -0.0205(13) 0.0492(5) 0.111 Uiso 0.5 1 d D U P A -1
C2A C 1.0867(13) 0.0008(12) 0.0155(5) 0.111 Uiso 0.5 1 d D U P A -1
C3A C 1.0647(14) 0.0208(13) -0.0341(5) 0.111 Uiso 0.5 1 d D U P A -1
C4A C 0.9392(14) 0.0188(12) -0.0496(5) 0.111 Uiso 0.5 1 d D U P A -1
C5A C 0.6410(13) 0.0201(12) -0.0751(5) 0.111 Uiso 0.5 1 d D U P A -1
C6A C 0.5050(13) 0.0192(12) -0.0776(4) 0.111 Uiso 0.5 1 d D U P A -1
C7A C 0.4318(13) 0.0006(10) -0.0343(5) 0.111 Uiso 0.5 1 d D U P A -1
C8A C 0.4934(13) -0.0231(9) 0.0099(5) 0.111 Uiso 0.5 1 d D U P A -1
C9A C 0.7274(13) -0.0370(12) 0.0504(6) 0.111 Uiso 0.5 1 d D U P A -1
C11A C 0.8628(13) -0.0212(12) 0.0321(5) 0.111 Uiso 0.5 1 d D U P A -1
C41A C 0.8353(12) 0.0005(11) -0.0169(5) 0.111 Uiso 0.5 1 d D U P A -1
C51A C 0.7051(12) 0.0003(12) -0.0311(5) 0.111 Uiso 0.5 1 d D U P A -1
C81A C 0.6285(13) -0.0193(11) 0.0112(5) 0.111 Uiso 0.5 1 d D U P A -1
C1B C 0.9851(11) 0.5129(9) 0.4721(4) 0.068(5) Uiso 0.5 1 d D . P B -1
C2B C 1.0521(11) 0.4955(12) 0.5154(4) 0.098(7) Uiso 0.5 1 d D . P B -1
C3B C 0.9905(11) 0.4724(9) 0.5604(4) 0.078(5) Uiso 0.5 1 d D . P B -1
C4B C 0.8552(11) 0.4680(10) 0.5608(4) 0.094(6) Uiso 0.5 1 d D . P B -1
C5B C 0.5482(13) 0.4676(9) 0.5447(5) 0.085(6) Uiso 0.5 1 d D . P B -1
C6B C 0.4236(14) 0.4641(11) 0.5292(5) 0.105(8) Uiso 0.5 1 d D . P B -1
C7B C 0.3961(14) 0.4858(10) 0.4801(5) 0.092(7) Uiso 0.5 1 d D . P B -1
C8B C 0.4931(14) 0.5101(14) 0.4466(5) 0.157(14) Uiso 0.5 1 d D . P B -1
C9B C 0.7508(13) 0.5220(13) 0.4365(5) 0.124(9) Uiso 0.5 1 d D . P B -1
C11B C 0.8486(11) 0.5101(8) 0.4755(4) 0.073(5) Uiso 0.5 1 d D . P B -1
C41B C 0.7805(10) 0.4878(7) 0.5193(4) 0.061(4) Uiso 0.5 1 d D . P B -1
C51B C 0.6484(13) 0.4879(9) 0.5110(4) 0.079(5) Uiso 0.5 1 d D . P B -1
C81B C 0.6203(13) 0.5093(10) 0.4619(4) 0.083(6) Uiso 0.5 1 d D . P B -1
C17U C -0.117(2) 0.1611(12) 0.7170(6) 0.076(6) Uani 0.52(2) 1 d D U P C 2
H17U H -0.1130 0.1427 0.7508 0.091 Uiso 0.52(2) 1 calc R U P C 2
C18U C -0.225(3) 0.1921(14) 0.6943(8) 0.101(9) Uani 0.52(2) 1 d D U P C 2
H18A H -0.2202 0.2092 0.6603 0.122 Uiso 0.52(2) 1 calc R U P C 2
H18B H -0.3060 0.1972 0.7122 0.122 Uiso 0.52(2) 1 calc R U P C 2
C37V C 0.3737(16) 0.6700(7) 0.2120(6) 0.043(4) Uani 0.53(2) 1 d . U P D 2
H37V H 0.3794 0.6588 0.2463 0.052 Uiso 0.53(2) 1 calc R U P D 2
C38V C 0.2640(14) 0.6924(7) 0.1914(7) 0.052(5) Uani 0.53(2) 1 d . U P D 2
H38A H 0.2612 0.7032 0.1571 0.062 Uiso 0.53(2) 1 calc R U P D 2
H38B H 0.1852 0.6982 0.2105 0.062 Uiso 0.53(2) 1 calc R U P D 2
Ni1W Ni 0.92571(8) 0.64609(3) 0.09779(3) 0.03270(18) Uani 1 1 d . . . . .
S2W S 0.9838(2) 0.80628(9) 0.16532(9) 0.0668(6) Uani 1 1 d . . . . .
N1W N 0.8736(6) 0.5938(3) 0.05625(18) 0.0415(12) Uani 1 1 d . . . . .
N2W N 0.9799(6) 0.7005(2) 0.13707(19) 0.0399(12) Uani 1 1 d . . . . .
N11W N 1.1143(5) 0.6467(2) 0.06032(18) 0.0324(10) Uani 1 1 d . . . . .
N21W N 0.8503(5) 0.7242(2) 0.04433(19) 0.0391(11) Uani 1 1 d . . . . .
N31W N 0.7390(5) 0.6458(2) 0.13522(18) 0.0398(12) Uani 1 1 d . . . . .
N41W N 1.0031(5) 0.5678(2) 0.14905(17) 0.0357(11) Uani 1 1 d . . . . .
C1W C 0.8372(6) 0.5589(2) 0.0414(2) 0.0378(12) Uani 1 1 d D U . . .
C2W C 0.9821(7) 0.7433(3) 0.1495(2) 0.0442(15) Uani 1 1 d . . . . .
C12W C 1.1735(6) 0.6980(2) 0.0463(2) 0.0340(12) Uani 1 1 d . . . . .
H12W H 1.1268 0.7339 0.0525 0.041 Uiso 1 1 calc R U . . .
C13W C 1.2943(6) 0.7003(3) 0.0241(3) 0.0410(14) Uani 1 1 d . . . . .
H13W H 1.3310 0.7373 0.0158 0.049 Uiso 1 1 calc R U . . .
C14W C 1.3666(6) 0.6497(3) 0.0129(2) 0.0354(13) Uani 1 1 d . . . . .
C15W C 1.3055(6) 0.5969(3) 0.0276(2) 0.0389(14) Uani 1 1 d . . . . .
H15W H 1.3505 0.5601 0.0224 0.047 Uiso 1 1 calc R U . . .
C16W C 1.1813(6) 0.5982(3) 0.0496(2) 0.0375(13) Uani 1 1 d . . . . .
H16W H 1.1408 0.5623 0.0576 0.045 Uiso 1 1 calc R U . . .
C17W C 1.4976(7) 0.6486(4) -0.0113(3) 0.057(2) Uani 1 1 d . . . . .
H17W H 1.5535 0.6111 -0.0062 0.069 Uiso 1 1 calc R U . . .
C18W C 1.5446(9) 0.6981(5) -0.0408(4) 0.087(3) Uani 1 1 d . . . . .
H18C H 1.4910 0.7363 -0.0466 0.104 Uiso 1 1 calc R U . . .
H18D H 1.6311 0.6946 -0.0556 0.104 Uiso 1 1 calc R U . . .
C22W C 0.8655(7) 0.7241(4) -0.0028(2) 0.0468(16) Uani 1 1 d . . . . .
H22W H 0.9099 0.6886 -0.0104 0.056 Uiso 1 1 calc R U . . .
C23W C 0.8225(7) 0.7709(4) -0.0401(3) 0.060(2) Uani 1 1 d . . . . .
H23W H 0.8355 0.7675 -0.0725 0.071 Uiso 1 1 calc R U . . .
C24W C 0.7602(8) 0.8231(5) -0.0306(4) 0.074(3) Uani 1 1 d . U . . .
C25W C 0.7420(8) 0.8257(4) 0.0181(4) 0.071(2) Uani 1 1 d . . . . .
H25W H 0.6990 0.8612 0.0262 0.085 Uiso 1 1 calc R U . . .
C26W C 0.7888(7) 0.7749(3) 0.0542(3) 0.0526(17) Uani 1 1 d . . . . .
H26W H 0.7765 0.7763 0.0872 0.063 Uiso 1 1 calc R U . . .
C27W C 0.7110(11) 0.8794(6) -0.0700(5) 0.129(5) Uani 1 1 d . U . . .
H27W H 0.6861 0.9165 -0.0614 0.154 Uiso 1 1 calc R U . . .
C28W C 0.7019(11) 0.8784(8) -0.1154(5) 0.171(8) Uani 1 1 d . U . . .
H28A H 0.7263 0.8418 -0.1247 0.206 Uiso 1 1 calc R U . . .
H28B H 0.6709 0.9143 -0.1389 0.206 Uiso 1 1 calc R U . . .
C32W C 0.6256(7) 0.6529(3) 0.1116(2) 0.0466(16) Uani 1 1 d . . . . .
H32W H 0.6309 0.6537 0.0781 0.056 Uiso 1 1 calc R U . . .
C33W C 0.5035(8) 0.6589(4) 0.1343(3) 0.0569(19) Uani 1 1 d . . . . .
H33W H 0.4270 0.6605 0.1167 0.068 Uiso 1 1 calc R U . . .
C34W C 0.4867(9) 0.6627(4) 0.1809(3) 0.067(2) Uani 1 1 d . . . . .
C35W C 0.6072(10) 0.6519(4) 0.2063(3) 0.067(2) Uani 1 1 d . . . . .
H35W H 0.6038 0.6495 0.2401 0.081 Uiso 1 1 calc R U . . .
C36W C 0.7276(8) 0.6450(3) 0.1821(2) 0.0511(17) Uani 1 1 d . . . . .
H36W H 0.8063 0.6395 0.1995 0.061 Uiso 1 1 calc R U . . .
C37W C 0.3263(19) 0.6860(8) 0.1952(8) 0.047(4) Uani 0.47(2) 1 d . U P D 1
H37W H 0.2591 0.6964 0.1720 0.056 Uiso 0.47(2) 1 calc R U P D 1
C38W C 0.3020(16) 0.6887(7) 0.2382(7) 0.058(5) Uani 0.47(2) 1 d . U P D 1
H38C H 0.3714 0.6780 0.2605 0.070 Uiso 0.47(2) 1 calc R U P D 1
H38D H 0.2141 0.7014 0.2485 0.070 Uiso 0.47(2) 1 calc R U P D 1
C42W C 1.1208(7) 0.5637(3) 0.1673(2) 0.0451(15) Uani 1 1 d . . . . .
H42W H 1.1623 0.5991 0.1621 0.054 Uiso 1 1 calc R U . . .
C43W C 1.1865(8) 0.5084(4) 0.1941(2) 0.060(2) Uani 1 1 d . . . . .
H43W H 1.2713 0.5067 0.2066 0.072 Uiso 1 1 calc R U . . .
C44W C 1.1253(11) 0.4555(3) 0.2025(3) 0.066(3) Uani 1 1 d . . . . .
C45W C 0.9977(10) 0.4632(3) 0.1847(3) 0.061(2) Uani 1 1 d . . . . .
H45W H 0.9495 0.4297 0.1912 0.073 Uiso 1 1 calc R U . . .
C46W C 0.9420(9) 0.5177(3) 0.1585(2) 0.0504(18) Uani 1 1 d . . . . .
H46W H 0.8564 0.5209 0.1462 0.061 Uiso 1 1 calc R U . . .
C47W C 1.1658(10) 0.3945(4) 0.2294(3) 0.075(3) Uani 1 1 d D . . . .
H47W H 1.1143 0.3621 0.2361 0.090 Uiso 1 1 calc R U . . .
C48W C 1.2877(11) 0.3920(8) 0.2431(4) 0.126(5) Uani 1 1 d D . . . .
H48C H 1.3309 0.4272 0.2345 0.152 Uiso 1 1 calc R U . . .
H48D H 1.3323 0.3551 0.2615 0.152 Uiso 1 1 calc R U . . .
S1W1 S 0.7837(7) 0.51084(18) 0.0168(3) 0.0609(14) Uani 0.77(2) 1 d D U P E 1
Ni1X Ni 0.71414(7) 0.38251(3) 0.33975(3) 0.03455(19) Uani 1 1 d . . . . .
S1X S 1.0934(2) 0.24560(10) 0.31797(11) 0.0761(7) Uani 1 1 d . . . . .
S2X S 0.3382(2) 0.52809(10) 0.31247(14) 0.0960(10) Uani 1 1 d . . . . .
N1X N 0.8990(6) 0.3339(2) 0.3364(2) 0.0454(13) Uani 1 1 d . . . . .
N2X N 0.5245(5) 0.4271(2) 0.3405(2) 0.0376(11) Uani 1 1 d . . . . .
N11X N 0.7972(4) 0.4653(2) 0.32481(19) 0.0351(11) Uani 1 1 d . . . . .
N21X N 0.6970(6) 0.3947(2) 0.2641(2) 0.0453(13) Uani 1 1 d . . . . .
N31X N 0.6345(5) 0.2982(2) 0.35735(19) 0.0360(11) Uani 1 1 d . . . . .
N41X N 0.7242(5) 0.3740(2) 0.41433(19) 0.0358(11) Uani 1 1 d . . . . .
C1X C 0.9796(6) 0.2971(3) 0.3295(3) 0.0412(14) Uani 1 1 d . . . . .
C2X C 0.4454(6) 0.4685(3) 0.3283(3) 0.0407(14) Uani 1 1 d . . . . .
C12X C 0.7333(7) 0.5139(3) 0.3358(5) 0.085(4) Uani 1 1 d . . . . .
H12X H 0.6499 0.5104 0.3529 0.102 Uiso 1 1 calc R U . . .
C13X C 0.7798(7) 0.5710(3) 0.3240(4) 0.071(3) Uani 1 1 d . . . . .
H13X H 0.7263 0.6060 0.3293 0.086 Uiso 1 1 calc R U . . .
C14X C 0.9103(6) 0.5727(3) 0.3038(2) 0.0410(15) Uani 1 1 d . . . . .
C15X C 0.9776(6) 0.5214(3) 0.2962(2) 0.0449(16) Uani 1 1 d . . . . .
H15X H 1.0660 0.5215 0.2830 0.054 Uiso 1 1 calc R U . . .
C16X C 0.9211(6) 0.4687(3) 0.3072(2) 0.0370(13) Uani 1 1 d . . . . .
H16X H 0.9729 0.4332 0.3019 0.044 Uiso 1 1 calc R U . . .
C17X C 0.9709(8) 0.6295(4) 0.2908(3) 0.059(2) Uani 1 1 d . . . . .
H17X H 1.0617 0.6269 0.2801 0.071 Uiso 1 1 calc R U . . .
C18X C 0.9125(10) 0.6817(4) 0.2926(4) 0.086(3) Uani 1 1 d . . . . .
H18E H 0.8217 0.6866 0.3030 0.103 Uiso 1 1 calc R U . . .
H18F H 0.9601 0.7156 0.2835 0.103 Uiso 1 1 calc R U . . .
C22X C 0.6420(7) 0.4487(3) 0.2362(3) 0.0492(16) Uani 1 1 d . . . . .
H22X H 0.6345 0.4831 0.2487 0.059 Uiso 1 1 calc R U . . .
C23X C 0.5971(8) 0.4558(4) 0.1910(3) 0.063(2) Uani 1 1 d . . . . .
H23X H 0.5571 0.4941 0.1730 0.075 Uiso 1 1 calc R U . . .
C24X C 0.6113(9) 0.4044(4) 0.1712(3) 0.063(2) Uani 1 1 d . . . . .
C25X C 0.6747(9) 0.3511(3) 0.1990(3) 0.058(2) Uani 1 1 d . . . . .
H25X H 0.6885 0.3161 0.1871 0.070 Uiso 1 1 calc R U . . .
C26X C 0.7176(8) 0.3486(4) 0.2434(3) 0.0546(18) Uani 1 1 d . . . . .
H26X H 0.7654 0.3118 0.2608 0.065 Uiso 1 1 calc R U . . .
C27X C 0.5495(12) 0.4082(5) 0.1246(3) 0.085(3) Uani 1 1 d . . . . .
H27X H 0.5632 0.3723 0.1138 0.102 Uiso 1 1 calc R U . . .
C28X C 0.483(2) 0.4518(6) 0.0983(4) 0.185(10) Uani 1 1 d . . . . .
H28C H 0.4655 0.4890 0.1070 0.222 Uiso 1 1 calc R U . . .
H28D H 0.4490 0.4481 0.0693 0.222 Uiso 1 1 calc R U . . .
C32X C 0.5261(6) 0.2914(3) 0.3376(2) 0.0384(13) Uani 1 1 d . . . . .
H32X H 0.4855 0.3244 0.3135 0.046 Uiso 1 1 calc R U . . .
C33X C 0.4686(7) 0.2379(3) 0.3507(2) 0.0416(14) Uani 1 1 d . . . . .
H33X H 0.3897 0.2354 0.3361 0.050 Uiso 1 1 calc R U . . .
C34X C 0.5256(7) 0.1897(3) 0.3844(3) 0.0439(15) Uani 1 1 d . . . . .
C35X C 0.6399(7) 0.1953(3) 0.4056(3) 0.0444(15) Uani 1 1 d . . . . .
H35X H 0.6813 0.1631 0.4301 0.053 Uiso 1 1 calc R U . . .
C36X C 0.6922(7) 0.2506(3) 0.3891(3) 0.0433(15) Uani 1 1 d . . . . .
H36X H 0.7739 0.2539 0.4016 0.052 Uiso 1 1 calc R U . . .
C37X C 0.4665(9) 0.1323(3) 0.4035(3) 0.059(2) Uani 1 1 d . . . . .
H37X H 0.5189 0.0999 0.4246 0.071 Uiso 1 1 calc R U . . .
C38X C 0.3534(9) 0.1227(4) 0.3942(4) 0.074(3) Uani 1 1 d . . . . .
H38E H 0.2974 0.1537 0.3733 0.089 Uiso 1 1 calc R U . . .
H38F H 0.3243 0.0845 0.4082 0.089 Uiso 1 1 calc R U . . .
C42X C 0.8418(6) 0.3712(3) 0.4341(2) 0.0400(14) Uani 1 1 d . . . . .
H42X H 0.9191 0.3751 0.4133 0.048 Uiso 1 1 calc R U . . .
C43X C 0.8551(7) 0.3631(4) 0.4825(3) 0.0536(18) Uani 1 1 d . . . . .
H43X H 0.9399 0.3626 0.4944 0.064 Uiso 1 1 calc R U . . .
C44X C 0.7449(9) 0.3554(6) 0.5149(3) 0.086(3) Uani 1 1 d . U . . .
C45X C 0.6228(8) 0.3588(5) 0.4930(3) 0.083(3) Uani 1 1 d . . . . .
H45X H 0.5434 0.3549 0.5126 0.099 Uiso 1 1 calc R U . . .
C46X C 0.6184(6) 0.3673(3) 0.4453(3) 0.0480(17) Uani 1 1 d . . . . .
H46X H 0.5346 0.3687 0.4322 0.058 Uiso 1 1 calc R U . . .
C47X C 0.7523(11) 0.3470(9) 0.5670(4) 0.165(7) Uani 1 1 d D U . . .
H47X H 0.6727 0.3548 0.5851 0.198 Uiso 1 1 calc R U . . .
C48X C 0.8662(13) 0.3287(11) 0.5906(5) 0.215(11) Uani 1 1 d D U . . .
H48E H 0.9470 0.3206 0.5732 0.258 Uiso 1 1 calc R U . . .
H48F H 0.8658 0.3238 0.6246 0.258 Uiso 1 1 calc R U . . .
Ni1Y Ni 0.78681(9) 0.11777(5) 0.16058(3) 0.0496(2) Uani 1 1 d . . . . .
S2Y1 S 0.4134(6) 0.2548(3) 0.1884(2) 0.0571(19) Uani 0.63(3) 1 d . U P F 1
N1Y N 0.9754(7) 0.0718(4) 0.1608(3) 0.0689(19) Uani 1 1 d D U . . .
N2Y N 0.6033(6) 0.1662(3) 0.1633(2) 0.0537(15) Uani 1 1 d . U . . .
N11Y N 0.8657(6) 0.2019(3) 0.1432(2) 0.0537(16) Uani 1 1 d . . . . .
N21Y N 0.7751(6) 0.1270(3) 0.0853(2) 0.0457(13) Uani 1 1 d . . . . .
N31Y N 0.7038(6) 0.0357(3) 0.1747(2) 0.0580(17) Uani 1 1 d . . . . .
N41Y N 0.8047(6) 0.1061(3) 0.2367(2) 0.0503(14) Uani 1 1 d . . . . .
C2Y C 0.5219(7) 0.2033(3) 0.1717(3) 0.0503(17) Uani 1 1 d . U . . .
C12Y C 0.9773(8) 0.2091(5) 0.1624(3) 0.065(2) Uani 1 1 d . . . . .
H12Y H 1.0215 0.1752 0.1847 0.078 Uiso 1 1 calc R U . . .
C13Y C 1.0306(8) 0.2615(4) 0.1520(3) 0.065(2) Uani 1 1 d . . . . .
H13Y H 1.1042 0.2646 0.1693 0.078 Uiso 1 1 calc R U . . .
C14Y C 0.9763(8) 0.3123(4) 0.1149(3) 0.0540(18) Uani 1 1 d . . . . .
C15Y C 0.8599(8) 0.3026(4) 0.0969(3) 0.0566(19) Uani 1 1 d . . . . .
H15Y H 0.8126 0.3354 0.0745 0.068 Uiso 1 1 calc R U . . .
C16Y C 0.8117(7) 0.2508(4) 0.1092(2) 0.0511(18) Uani 1 1 d . . . . .
H16Y H 0.7353 0.2475 0.0935 0.061 Uiso 1 1 calc R U . . .
C17Y C 1.0341(10) 0.3691(5) 0.0979(4) 0.080(3) Uani 1 1 d . . . . .
H17Y H 0.9793 0.4024 0.0789 0.096 Uiso 1 1 calc R U . . .
C18Y C 1.1512(13) 0.3788(5) 0.1060(4) 0.096(4) Uani 1 1 d . . . . .
H18G H 1.2103 0.3471 0.1248 0.115 Uiso 1 1 calc R U . . .
H18H H 1.1781 0.4176 0.0931 0.115 Uiso 1 1 calc R U . . .
C22Y C 0.6602(7) 0.1284(3) 0.0658(2) 0.0462(15) Uani 1 1 d . . . . .
H22Y H 0.5838 0.1225 0.0868 0.055 Uiso 1 1 calc R U . . .
C23Y C 0.6455(7) 0.1378(3) 0.0166(2) 0.0433(15) Uani 1 1 d . . . . .
H23Y H 0.5606 0.1394 0.0043 0.052 Uiso 1 1 calc R U . . .
C24Y C 0.7560(7) 0.1450(2) -0.0144(2) 0.0402(15) Uani 1 1 d . . . . .
C25Y C 0.8753(7) 0.1418(2) 0.0056(2) 0.0407(15) Uani 1 1 d . . . . .
H25Y H 0.9534 0.1463 -0.0147 0.049 Uiso 1 1 calc R U . . .
C26Y C 0.8835(7) 0.1321(3) 0.0559(2) 0.0415(14) Uani 1 1 d . . . . .
H26Y H 0.9676 0.1290 0.0693 0.050 Uiso 1 1 calc R U . . .
C27Y C 0.7466(9) 0.1592(3) -0.0678(3) 0.055(2) Uani 1 1 d . . . . .
H27Y H 0.8284 0.1592 -0.0862 0.066 Uiso 1 1 calc R U . . .
C28Y C 0.6428(11) 0.1712(4) -0.0916(3) 0.072(3) Uani 1 1 d . . . . .
H28E H 0.5581 0.1718 -0.0752 0.087 Uiso 1 1 calc R U . . .
H28F H 0.6490 0.1796 -0.1260 0.087 Uiso 1 1 calc R U . . .
C32Y C 0.7709(8) -0.0167(4) 0.1680(3) 0.066(2) Uani 1 1 d . . . . .
H32Y H 0.8615 -0.0170 0.1572 0.079 Uiso 1 1 calc R U . . .
C33Y C 0.7198(10) -0.0658(5) 0.1753(3) 0.076(3) Uani 1 1 d . . . . .
H33Y H 0.7719 -0.0990 0.1665 0.091 Uiso 1 1 calc R U . . .
C34Y C 0.5916(12) -0.0737(4) 0.1955(3) 0.078(3) Uani 1 1 d . . . . .
C35Y C 0.5188(13) -0.0199(4) 0.2023(4) 0.109(5) Uani 1 1 d . . . . .
H35Y H 0.4276 -0.0185 0.2124 0.130 Uiso 1 1 calc R U . . .
C36Y C 0.5819(10) 0.0308(4) 0.1939(4) 0.081(3) Uani 1 1 d . . . . .
H36Y H 0.5341 0.0651 0.2025 0.098 Uiso 1 1 calc R U . . .
C37Y C 0.5234(15) -0.1285(5) 0.2061(4) 0.105(4) Uani 1 1 d . U . . .
H37Y H 0.4299 -0.1236 0.2121 0.126 Uiso 1 1 calc R U . . .
C38Y C 0.5833(16) -0.1834(5) 0.2076(4) 0.112(4) Uani 1 1 d . U . . .
H38G H 0.6767 -0.1900 0.2018 0.134 Uiso 1 1 calc R U . . .
H38H H 0.5330 -0.2163 0.2146 0.134 Uiso 1 1 calc R U . . .
C42Y C 0.8602(8) 0.0524(4) 0.2642(3) 0.063(2) Uani 1 1 d . . . . .
H42Y H 0.8698 0.0179 0.2517 0.075 Uiso 1 1 calc R U . . .
C43Y C 0.9035(8) 0.0465(4) 0.3106(3) 0.061(2) Uani 1 1 d . . . . .
H43Y H 0.9365 0.0077 0.3297 0.074 Uiso 1 1 calc R U . . .
C44Y C 0.8996(7) 0.0952(4) 0.3291(3) 0.0547(19) Uani 1 1 d . . . . .
C45Y C 0.8352(8) 0.1489(4) 0.3017(3) 0.063(2) Uani 1 1 d . . . . .
H45Y H 0.8211 0.1836 0.3140 0.076 Uiso 1 1 calc R U . . .
C46Y C 0.7911(8) 0.1522(4) 0.2562(3) 0.0535(18) Uani 1 1 d . . . . .
H46Y H 0.7486 0.1899 0.2381 0.064 Uiso 1 1 calc R U . . .
C47Y C 0.9552(9) 0.0945(5) 0.3751(3) 0.070(2) Uani 1 1 d . . . . .
H47Y H 0.9434 0.1307 0.3854 0.084 Uiso 1 1 calc R U . . .
C48Y C 1.0191(14) 0.0469(6) 0.4023(5) 0.120(5) Uani 1 1 d . . . . .
H48G H 1.0322 0.0102 0.3928 0.144 Uiso 1 1 calc R U . . .
H48H H 1.0534 0.0486 0.4318 0.144 Uiso 1 1 calc R U . . .
S1Y1 S 1.1676(6) -0.0167(3) 0.2071(3) 0.098(3) Uani 0.504(12) 1 d D U P G 1
C1Y1 C 1.066(3) 0.0387(13) 0.1747(12) 0.094(10) Uani 0.504(12) 1 d D U P G 1
S1Y2 S 1.1584(6) -0.0362(3) 0.1663(5) 0.126(5) Uani 0.496(12) 1 d D U P G 2
C1Y2 C 1.049(3) 0.0247(11) 0.1640(13) 0.099(11) Uani 0.496(12) 1 d D U P G 2
Ni1Z Ni 0.42580(13) 0.14621(5) 0.59768(4) 0.0684(3) Uani 1 1 d . . . . .
S2Z S 0.4825(3) 0.30625(16) 0.66556(11) 0.0938(9) Uani 1 1 d . . . . .
N1Z N 0.3645(10) 0.0941(3) 0.5588(3) 0.088(3) Uani 1 1 d . . . . .
N2Z N 0.4787(8) 0.2014(4) 0.6368(3) 0.077(2) Uani 1 1 d . . . . .
N11Z N 0.2381(8) 0.1460(3) 0.6351(2) 0.0663(19) Uani 1 1 d . . . . .
N21Z N 0.4984(11) 0.0672(5) 0.6478(4) 0.121(4) Uani 1 1 d D U . . .
N31Z N 0.6142(9) 0.1487(4) 0.5595(3) 0.081(2) Uani 1 1 d . U . . .
N41Z N 0.3518(7) 0.2249(3) 0.5442(2) 0.0515(15) Uani 1 1 d . . . . .
C1Z C 0.3201(8) 0.0607(3) 0.5423(4) 0.083(3) Uani 1 1 d D U . . .
C2Z C 0.4795(8) 0.2467(4) 0.6494(3) 0.059(2) Uani 1 1 d . . . . .
C12Z C 0.1267(11) 0.1517(5) 0.6127(3) 0.078(3) Uani 1 1 d . . . . .
H12Z H 0.1332 0.1482 0.5802 0.093 Uiso 1 1 calc R U . . .
C13Z C 0.0012(11) 0.1625(5) 0.6329(4) 0.086(3) Uani 1 1 d . . . . .
H13Z H -0.0757 0.1714 0.6140 0.103 Uiso 1 1 calc R U . . .
C14Z C -0.0074(13) 0.1596(5) 0.6829(4) 0.086(3) Uani 1 1 d D . . . .
C15Z C 0.1040(13) 0.1529(5) 0.7063(4) 0.090(3) Uani 1 1 d . . . . .
H15Z H 0.1001 0.1537 0.7394 0.108 Uiso 1 1 calc R U . . .
C16Z C 0.2235(12) 0.1449(4) 0.6827(3) 0.077(3) Uani 1 1 d . . . . .
H16Z H 0.3014 0.1381 0.7007 0.092 Uiso 1 1 calc R U . . .
C17Z C -0.142(2) 0.1799(19) 0.6979(11) 0.104(10) Uani 0.48(2) 1 d D U P C 1
H17Z H -0.2002 0.1901 0.6717 0.125 Uiso 0.48(2) 1 calc R U P C 1
C18Z C -0.206(2) 0.1883(12) 0.7392(7) 0.091(8) Uani 0.48(2) 1 d D U P C 1
H18I H -0.1587 0.1797 0.7682 0.109 Uiso 0.48(2) 1 calc R U P C 1
H18J H -0.2983 0.2027 0.7393 0.109 Uiso 0.48(2) 1 calc R U P C 1
C22Z C 0.6213(14) 0.0584(6) 0.6685(5) 0.149(5) Uani 1 1 d D U . . .
H22Z H 0.6720 0.0907 0.6650 0.178 Uiso 1 1 calc R U . . .
C23Z C 0.6672(13) -0.0010(5) 0.6951(5) 0.122(4) Uani 1 1 d D U . . .
H23Z H 0.7501 -0.0089 0.7102 0.146 Uiso 1 1 calc R U . . .
C24Z C 0.5926(8) -0.0481(5) 0.6993(3) 0.084(3) Uani 1 1 d D U . . .
C25Z C 0.4698(9) -0.0430(5) 0.6809(4) 0.093(3) Uani 1 1 d D U . . .
H25Z H 0.4181 -0.0750 0.6847 0.112 Uiso 1 1 calc R U . . .
C26Z C 0.4338(13) 0.0165(4) 0.6559(5) 0.122(4) Uani 1 1 d D U . . .
H26Z H 0.3495 0.0240 0.6417 0.146 Uiso 1 1 calc R U . . .
C27Z C 0.6532(12) -0.1107(5) 0.7252(5) 0.116(4) Uani 1 1 d D U . . .
H27Z H 0.5977 -0.1408 0.7268 0.139 Uiso 1 1 calc R U . . .
C28Z C 0.7656(10) -0.1317(4) 0.7455(4) 0.088(3) Uani 1 1 d . U . . .
H28G H 0.8281 -0.1051 0.7458 0.105 Uiso 1 1 calc R U . . .
H28H H 0.7856 -0.1736 0.7602 0.105 Uiso 1 1 calc R U . . .
C32Z C 0.6722(10) 0.1972(5) 0.5474(4) 0.075(2) Uani 1 1 d . U . . .
H32Z H 0.6273 0.2322 0.5557 0.090 Uiso 1 1 calc R U . . .
C33Z C 0.7985(9) 0.2017(5) 0.5225(3) 0.077(2) Uani 1 1 d . U . . .
H33Z H 0.8338 0.2390 0.5130 0.092 Uiso 1 1 calc R U . . .
C34Z C 0.8686(10) 0.1502(6) 0.5124(4) 0.086(3) Uani 1 1 d . U . . .
C35Z C 0.8099(12) 0.0993(5) 0.5260(4) 0.100(3) Uani 1 1 d . U . . .
H35Z H 0.8556 0.0632 0.5197 0.120 Uiso 1 1 calc R U . . .
C36Z C 0.6844(13) 0.0983(5) 0.5490(4) 0.105(4) Uani 1 1 d . U . . .
H36Z H 0.6465 0.0616 0.5577 0.126 Uiso 1 1 calc R U . . .
C37Z C 1.0013(11) 0.1528(7) 0.4857(5) 0.095(3) Uani 1 1 d . U . . .
H37Z H 1.0554 0.1151 0.4883 0.114 Uiso 1 1 calc R U . . .
C38Z C 1.0491(11) 0.1977(8) 0.4607(5) 0.113(5) Uani 1 1 d . U . . .
H38I H 1.0000 0.2367 0.4567 0.135 Uiso 1 1 calc R U . . .
H38J H 1.1350 0.1932 0.4456 0.135 Uiso 1 1 calc R U . . .
C42Z C 0.3663(8) 0.2243(3) 0.4978(3) 0.0522(18) Uani 1 1 d . . . . .
H42Z H 0.4083 0.1886 0.4900 0.063 Uiso 1 1 calc R U . . .
C43Z C 0.3233(7) 0.2732(3) 0.4606(2) 0.0454(15) Uani 1 1 d . . . . .
H43Z H 0.3388 0.2710 0.4280 0.054 Uiso 1 1 calc R U . . .
C44Z C 0.2573(6) 0.3260(3) 0.4705(2) 0.0356(13) Uani 1 1 d . . . . .
C45Z C 0.2438(7) 0.3249(3) 0.5191(2) 0.0416(14) Uani 1 1 d . . . . .
H45Z H 0.2011 0.3597 0.5283 0.050 Uiso 1 1 calc R U . . .
C46Z C 0.2902(7) 0.2753(3) 0.5541(3) 0.0472(16) Uani 1 1 d . . . . .
H46Z H 0.2782 0.2767 0.5870 0.057 Uiso 1 1 calc R U . . .
C47Z C 0.2105(6) 0.3779(3) 0.4328(3) 0.0442(15) Uani 1 1 d . . . . .
H47Z H 0.1825 0.4141 0.4424 0.053 Uiso 1 1 calc R U . . .
C48Z C 0.2021(8) 0.3813(4) 0.3870(3) 0.059(2) Uani 1 1 d . . . . .
H48I H 0.2287 0.3466 0.3752 0.071 Uiso 1 1 calc R U . . .
H48J H 0.1692 0.4185 0.3653 0.071 Uiso 1 1 calc R U . . .
S1Z1 S 0.2756(4) 0.00940(16) 0.5183(2) 0.116(2) Uani 0.864(10) 1 d D U P H 1
S1Z2 S 0.215(2) 0.0107(9) 0.5577(10) 0.099(9) Uani 0.136(10) 1 d D U P H 2
S2Y2 S 0.405(2) 0.2578(7) 0.1670(16) 0.203(11) Uani 0.37(3) 1 d . U P F 2
S1W2 S 0.7460(17) 0.5082(5) 0.0353(8) 0.055(3) Uani 0.23(2) 1 d D U P E 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
C1A C11A 1.3953(10) . ?
C1A C2A 1.3953(10) . ?
C2A C3A 1.3953(10) . ?
C3A C4A 1.3953(10) . ?
C4A C41A 1.3953(10) . ?
C5A C6A 1.3956(10) . ?
C5A C51A 1.3957(10) . ?
C6A C7A 1.3955(10) . ?
C7A C8A 1.3956(10) . ?
C8A C81A 1.3957(10) . ?
C9A C11A 1.499(5) . ?
C9A C81A 1.499(5) . ?
C11A C41A 1.3952(10) . ?
C41A C51A 1.416(17) . ?
C51A C81A 1.3955(10) . ?
C1B C2B 1.3953(10) . ?
C1B C11B 1.3956(10) . ?
C2B C3B 1.3955(10) . ?
C3B C4B 1.3956(10) . ?
C4B C41B 1.3957(10) . ?
C5B C51B 1.3954(10) . ?
C5B C6B 1.3955(10) . ?
C6B C7B 1.3955(10) . ?
C7B C8B 1.3953(10) . ?
C8B C81B 1.3954(10) . ?
C9B C81B 1.495(5) . ?
C9B C11B 1.496(5) . ?
C11B C41B 1.3955(10) . ?
C41B C51B 1.383(16) . ?
C51B C81B 1.3954(10) . ?
C17U C18U 1.33(2) . ?
C17U C14Z 1.426(18) . ?
C17U H17U 0.9500 . ?
C18U H18A 0.9500 . ?
C18U H18B 0.9500 . ?
C37V C38V 1.28(2) . ?
C37V C34W 1.419(17) . ?
C37V H37V 0.9500 . ?
C38V H38A 0.9500 . ?
C38V H38B 0.9500 . ?
Ni1W N2W 2.051(5) . ?
Ni1W N1W 2.053(5) . ?
Ni1W N41W 2.101(5) . ?
Ni1W N31W 2.110(6) . ?
Ni1W N21W 2.123(5) . ?
Ni1W N11W 2.128(5) . ?
S2W C2W 1.642(6) . ?
N1W C1W 1.125(6) . ?
N2W C2W 1.145(7) . ?
N11W C16W 1.323(7) . ?
N11W C12W 1.363(7) . ?
N21W C26W 1.338(9) . ?
N21W C22W 1.345(8) . ?
N31W C36W 1.333(8) . ?
N31W C32W 1.350(8) . ?
N41W C42W 1.324(8) . ?
N41W C46W 1.352(8) . ?
C1W S1W1 1.639(4) . ?
C1W S1W2 1.651(5) . ?
C12W C13W 1.343(9) . ?
C12W H12W 0.9500 . ?
C13W C14W 1.391(8) . ?
C13W H13W 0.9500 . ?
C14W C15W 1.405(9) . ?
C14W C17W 1.456(9) . ?
C15W C16W 1.369(9) . ?
C15W H15W 0.9500 . ?
C16W H16W 0.9500 . ?
C17W C18W 1.358(13) . ?
C17W H17W 0.9500 . ?
C18W H18C 0.9500 . ?
C18W H18D 0.9500 . ?
C22W C23W 1.351(10) . ?
C22W H22W 0.9500 . ?
C23W C24W 1.366(13) . ?
C23W H23W 0.9500 . ?
C24W C25W 1.409(14) . ?
C24W C27W 1.529(13) . ?
C25W C26W 1.396(11) . ?
C25W H25W 0.9500 . ?
C26W H26W 0.9500 . ?
C27W C28W 1.32(2) . ?
C27W H27W 0.9500 . ?
C28W H28A 0.9500 . ?
C28W H28B 0.9500 . ?
C32W C33W 1.366(10) . ?
C32W H32W 0.9500 . ?
C33W C34W 1.355(11) . ?
C33W H33W 0.9500 . ?
C34W C35W 1.430(13) . ?
C34W C37W 1.70(2) . ?
C35W C36W 1.373(11) . ?
C35W H35W 0.9500 . ?
C36W H36W 0.9500 . ?
C37W C38W 1.25(3) . ?
C37W H37W 0.9500 . ?
C38W H38C 0.9500 . ?
C38W H38D 0.9500 . ?
C42W C43W 1.409(9) . ?
C42W H42W 0.9500 . ?
C43W C44W 1.413(13) . ?
C43W H43W 0.9500 . ?
C44W C45W 1.401(13) . ?
C44W C47W 1.435(10) . ?
C45W C46W 1.354(10) . ?
C45W H45W 0.9500 . ?
C46W H46W 0.9500 . ?
C47W C48W 1.318(5) . ?
C47W H47W 0.9500 . ?
C48W H48C 0.9500 . ?
C48W H48D 0.9500 . ?
Ni1X N2X 2.054(5) . ?
Ni1X N1X 2.057(6) . ?
Ni1X N41X 2.100(5) . ?
Ni1X N21X 2.124(6) . ?
Ni1X N11X 2.138(4) . ?
Ni1X N31X 2.148(4) . ?
S1X C1X 1.620(7) . ?
S2X C2X 1.615(7) . ?
N1X C1X 1.142(8) . ?
N2X C2X 1.154(8) . ?
N11X C12X 1.315(9) . ?
N11X C16X 1.328(7) . ?
N21X C26X 1.338(9) . ?
N21X C22X 1.361(9) . ?
N31X C36X 1.321(8) . ?
N31X C32X 1.324(8) . ?
N41X C46X 1.343(8) . ?
N41X C42X 1.349(7) . ?
C12X C13X 1.421(9) . ?
C12X H12X 0.9500 . ?
C13X C14X 1.409(9) . ?
C13X H13X 0.9500 . ?
C14X C15X 1.345(10) . ?
C14X C17X 1.482(8) . ?
C15X C16X 1.378(8) . ?
C15X H15X 0.9500 . ?
C16X H16X 0.9500 . ?
C17X C18X 1.281(13) . ?
C17X H17X 0.9500 . ?
C18X H18E 0.9500 . ?
C18X H18F 0.9500 . ?
C22X C23X 1.363(11) . ?
C22X H22X 0.9500 . ?
C23X C24X 1.436(12) . ?
C23X H23X 0.9500 . ?
C24X C25X 1.378(12) . ?
C24X C27X 1.493(13) . ?
C25X C26X 1.358(11) . ?
C25X H25X 0.9500 . ?
C26X H26X 0.9500 . ?
C27X C28X 1.234(15) . ?
C27X H27X 0.9500 . ?
C28X H28C 0.9500 . ?
C28X H28D 0.9500 . ?
C32X C33X 1.398(8) . ?
C32X H32X 0.9500 . ?
C33X C34X 1.357(10) . ?
C33X H33X 0.9500 . ?
C34X C35X 1.389(10) . ?
C34X C37X 1.493(9) . ?
C35X C36X 1.412(8) . ?
C35X H35X 0.9500 . ?
C36X H36X 0.9500 . ?
C37X C38X 1.265(12) . ?
C37X H37X 0.9500 . ?
C38X H38E 0.9500 . ?
C38X H38F 0.9500 . ?
C42X C43X 1.361(10) . ?
C42X H42X 0.9500 . ?
C43X C44X 1.401(11) . ?
C43X H43X 0.9500 . ?
C44X C45X 1.417(12) . ?
C44X C47X 1.457(14) . ?
C45X C46X 1.329(11) . ?
C45X H45X 0.9500 . ?
C46X H46X 0.9500 . ?
C47X C48X 1.342(5) . ?
C47X H47X 0.9500 . ?
C48X H48E 0.9500 . ?
C48X H48F 0.9500 . ?
Ni1Y N2Y 2.043(6) . ?
Ni1Y N1Y 2.056(7) . ?
Ni1Y N21Y 2.119(5) . ?
Ni1Y N31Y 2.125(8) . ?
Ni1Y N11Y 2.140(7) . ?
Ni1Y N41Y 2.141(5) . ?
S2Y1 C2Y 1.647(9) . ?
N1Y C1Y1 1.133(13) . ?
N1Y C1Y2 1.218(11) . ?
N2Y C2Y 1.164(9) . ?
N11Y C12Y 1.349(9) . ?
N11Y C16Y 1.360(9) . ?
N21Y C22Y 1.325(9) . ?
N21Y C26Y 1.336(8) . ?
N31Y C36Y 1.327(11) . ?
N31Y C32Y 1.356(10) . ?
N41Y C46Y 1.318(10) . ?
N41Y C42Y 1.354(10) . ?
C2Y S2Y2 1.589(16) . ?
C12Y C13Y 1.355(12) . ?
C12Y H12Y 0.9500 . ?
C13Y C14Y 1.432(11) . ?
C13Y H13Y 0.9500 . ?
C14Y C15Y 1.397(11) . ?
C14Y C17Y 1.470(13) . ?
C15Y C16Y 1.315(11) . ?
C15Y H15Y 0.9500 . ?
C16Y H16Y 0.9500 . ?
C17Y C18Y 1.293(14) . ?
C17Y H17Y 0.9500 . ?
C18Y H18G 0.9500 . ?
C18Y H18H 0.9500 . ?
C22Y C23Y 1.381(9) . ?
C22Y H22Y 0.9500 . ?
C23Y C24Y 1.382(9) . ?
C23Y H23Y 0.9500 . ?
C24Y C25Y 1.366(10) . ?
C24Y C27Y 1.482(9) . ?
C25Y C26Y 1.405(9) . ?
C25Y H25Y 0.9500 . ?
C26Y H26Y 0.9500 . ?
C27Y C28Y 1.257(12) . ?
C27Y H27Y 0.9500 . ?
C28Y H28E 0.9500 . ?
C28Y H28F 0.9500 . ?
C32Y C33Y 1.281(14) . ?
C32Y H32Y 0.9500 . ?
C33Y C34Y 1.403(15) . ?
C33Y H33Y 0.9500 . ?
C34Y C35Y 1.408(12) . ?
C34Y C37Y 1.487(16) . ?
C35Y C36Y 1.378(14) . ?
C35Y H35Y 0.9500 . ?
C36Y H36Y 0.9500 . ?
C37Y C38Y 1.320(14) . ?
C37Y H37Y 0.9500 . ?
C38Y H38G 0.9500 . ?
C38Y H38H 0.9500 . ?
C42Y C43Y 1.395(10) . ?
C42Y H42Y 0.9500 . ?
C43Y C44Y 1.363(12) . ?
C43Y H43Y 0.9500 . ?
C44Y C45Y 1.384(12) . ?
C44Y C47Y 1.468(11) . ?
C45Y C46Y 1.388(10) . ?
C45Y H45Y 0.9500 . ?
C46Y H46Y 0.9500 . ?
C47Y C48Y 1.287(14) . ?
C47Y H47Y 0.9500 . ?
C48Y H48G 0.9500 . ?
C48Y H48H 0.9500 . ?
S1Y1 C1Y1 1.645(5) . ?
S1Y2 C1Y2 1.654(5) . ?
Ni1Z N1Z 2.031(9) . ?
Ni1Z N2Z 2.058(9) . ?
Ni1Z N21Z 2.081(11) . ?
Ni1Z N11Z 2.119(8) . ?
Ni1Z N41Z 2.128(6) . ?
Ni1Z N31Z 2.136(8) . ?
S2Z C2Z 1.575(11) . ?
N1Z C1Z 1.165(10) . ?
N2Z C2Z 1.198(11) . ?
N11Z C12Z 1.317(12) . ?
N11Z C16Z 1.354(10) . ?
N21Z C26Z 1.387(9) . ?
N21Z C22Z 1.389(9) . ?
N31Z C32Z 1.301(13) . ?
N31Z C36Z 1.371(12) . ?
N41Z C42Z 1.328(9) . ?
N41Z C46Z 1.332(8) . ?
C1Z S1Z2 1.645(5) . ?
C1Z S1Z1 1.653(5) . ?
C12Z C13Z 1.379(14) . ?
C12Z H12Z 0.9500 . ?
C13Z C14Z 1.413(13) . ?
C13Z H13Z 0.9500 . ?
C14Z C15Z 1.329(16) . ?
C14Z C17Z 1.45(2) . ?
C15Z C16Z 1.360(15) . ?
C15Z H15Z 0.9500 . ?
C16Z H16Z 0.9500 . ?
C17Z C18Z 1.35(2) . ?
C17Z H17Z 0.9500 . ?
C18Z H18I 0.9500 . ?
C18Z H18J 0.9500 . ?
C22Z C23Z 1.416(9) . ?
C22Z H22Z 0.9500 . ?
C23Z C24Z 1.393(9) . ?
C23Z H23Z 0.9500 . ?
C24Z C25Z 1.370(8) . ?
C24Z C27Z 1.507(9) . ?
C25Z C26Z 1.387(8) . ?
C25Z H25Z 0.9500 . ?
C26Z H26Z 0.9500 . ?
C27Z C28Z 1.294(14) . ?
C27Z H27Z 0.9500 . ?
C28Z H28G 0.9500 . ?
C28Z H28H 0.9500 . ?
C32Z C33Z 1.426(13) . ?
C32Z H32Z 0.9500 . ?
C33Z C34Z 1.387(14) . ?
C33Z H33Z 0.9500 . ?
C34Z C35Z 1.351(17) . ?
C34Z C37Z 1.502(16) . ?
C35Z C36Z 1.392(16) . ?
C35Z H35Z 0.9500 . ?
C36Z H36Z 0.9500 . ?
C37Z C38Z 1.239(18) . ?
C37Z H37Z 0.9500 . ?
C38Z H38I 0.9500 . ?
C38Z H38J 0.9500 . ?
C42Z C43Z 1.376(10) . ?
C42Z H42Z 0.9500 . ?
C43Z C44Z 1.393(8) . ?
C43Z H43Z 0.9500 . ?
C44Z C45Z 1.381(9) . ?
C44Z C47Z 1.436(9) . ?
C45Z C46Z 1.360(9) . ?
C45Z H45Z 0.9500 . ?
C46Z H46Z 0.9500 . ?
C47Z C48Z 1.301(11) . ?
C47Z H47Z 0.9500 . ?
C48Z H48I 0.9500 . ?
C48Z H48J 0.9500 . ?

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
C11A C1A C2A 118.1(12) . . ?
C1A C2A C3A 121.8(12) . . ?
C4A C3A C2A 118.1(12) . . ?
C41A C4A C3A 121.8(12) . . ?
C6A C5A C51A 121.8(12) . . ?
C7A C6A C5A 118.1(12) . . ?
C6A C7A C8A 121.6(12) . . ?
C81A C8A C7A 118.0(11) . . ?
C11A C9A C81A 112.6(12) . . ?
C41A C11A C1A 121.8(12) . . ?
C41A C11A C9A 97.6(12) . . ?
C1A C11A C9A 140.5(12) . . ?
C11A C41A C4A 118.1(12) . . ?
C11A C41A C51A 118.4(13) . . ?
C4A C41A C51A 123.5(13) . . ?
C81A C51A C5A 118.1(12) . . ?
C81A C51A C41A 107.1(12) . . ?
C5A C51A C41A 134.4(13) . . ?
C51A C81A C8A 121.7(12) . . ?
C51A C81A C9A 103.8(12) . . ?
C8A C81A C9A 134.3(12) . . ?
C2B C1B C11B 116.9(10) . . ?
C1B C2B C3B 123.1(10) . . ?
C4B C3B C2B 116.9(10) . . ?
C3B C4B C41B 123.0(10) . . ?
C51B C5B C6B 120.2(13) . . ?
C7B C6B C5B 119.6(13) . . ?
C8B C7B C6B 120.3(13) . . ?
C81B C8B C7B 119.6(13) . . ?
C81B C9B C11B 106.0(11) . . ?
C41B C11B C1B 123.1(10) . . ?
C41B C11B C9B 106.5(10) . . ?
C1B C11B C9B 130.1(10) . . ?
C51B C41B C11B 109.8(10) . . ?
C51B C41B C4B 133.2(10) . . ?
C11B C41B C4B 116.9(10) . . ?
C41B C51B C81B 112.5(11) . . ?
C41B C51B C5B 127.8(11) . . ?
C81B C51B C5B 119.6(13) . . ?
C8B C81B C51B 120.3(13) . . ?
C8B C81B C9B 134.4(11) . . ?
C51B C81B C9B 105.0(11) . . ?
C18U C17U C14Z 109.9(19) . . ?
C18U C17U H17U 125.0 . . ?
C14Z C17U H17U 125.0 . . ?
C17U C18U H18A 120.0 . . ?
C17U C18U H18B 120.0 . . ?
H18A C18U H18B 120.0 . . ?
C38V C37V C34W 116.5(15) . . ?
C38V C37V H37V 121.8 . . ?
C34W C37V H37V 121.8 . . ?
C37V C38V H38A 120.0 . . ?
C37V C38V H38B 120.0 . . ?
H38A C38V H38B 120.0 . . ?
N2W Ni1W N1W 178.0(2) . . ?
N2W Ni1W N41W 91.7(2) . . ?
N1W Ni1W N41W 89.8(2) . . ?
N2W Ni1W N31W 89.5(2) . . ?
N1W Ni1W N31W 91.8(2) . . ?
N41W Ni1W N31W 91.0(2) . . ?
N2W Ni1W N21W 89.4(2) . . ?
N1W Ni1W N21W 89.0(2) . . ?
N41W Ni1W N21W 178.3(2) . . ?
N31W Ni1W N21W 90.3(2) . . ?
N2W Ni1W N11W 90.1(2) . . ?
N1W Ni1W N11W 88.58(19) . . ?
N41W Ni1W N11W 89.0(2) . . ?
N31W Ni1W N11W 179.66(19) . . ?
N21W Ni1W N11W 89.8(2) . . ?
C1W N1W Ni1W 167.3(5) . . ?
C2W N2W Ni1W 158.3(6) . . ?
C16W N11W C12W 116.1(5) . . ?
C16W N11W Ni1W 122.9(4) . . ?
C12W N11W Ni1W 121.0(4) . . ?
C26W N21W C22W 116.6(6) . . ?
C26W N21W Ni1W 124.1(5) . . ?
C22W N21W Ni1W 119.3(5) . . ?
C36W N31W C32W 117.3(6) . . ?
C36W N31W Ni1W 121.1(5) . . ?
C32W N31W Ni1W 121.2(4) . . ?
C42W N41W C46W 118.6(6) . . ?
C42W N41W Ni1W 120.9(4) . . ?
C46W N41W Ni1W 119.8(5) . . ?
N1W C1W S1W1 176.9(7) . . ?
N1W C1W S1W2 160.1(11) . . ?
N2W C2W S2W 177.9(7) . . ?
C13W C12W N11W 123.4(5) . . ?
C13W C12W H12W 118.3 . . ?
N11W C12W H12W 118.3 . . ?
C12W C13W C14W 121.2(6) . . ?
C12W C13W H13W 119.4 . . ?
C14W C13W H13W 119.4 . . ?
C13W C14W C15W 115.2(6) . . ?
C13W C14W C17W 124.5(6) . . ?
C15W C14W C17W 120.3(6) . . ?
C16W C15W C14W 120.2(5) . . ?
C16W C15W H15W 119.9 . . ?
C14W C15W H15W 119.9 . . ?
N11W C16W C15W 123.8(6) . . ?
N11W C16W H16W 118.1 . . ?
C15W C16W H16W 118.1 . . ?
C18W C17W C14W 123.9(8) . . ?
C18W C17W H17W 118.1 . . ?
C14W C17W H17W 118.1 . . ?
C17W C18W H18C 120.0 . . ?
C17W C18W H18D 120.0 . . ?
H18C C18W H18D 120.0 . . ?
N21W C22W C23W 124.9(8) . . ?
N21W C22W H22W 117.5 . . ?
C23W C22W H22W 117.5 . . ?
C22W C23W C24W 119.2(8) . . ?
C22W C23W H23W 120.4 . . ?
C24W C23W H23W 120.4 . . ?
C23W C24W C25W 118.3(8) . . ?
C23W C24W C27W 123.7(11) . . ?
C25W C24W C27W 118.0(11) . . ?
C26W C25W C24W 118.4(9) . . ?
C26W C25W H25W 120.8 . . ?
C24W C25W H25W 120.8 . . ?
N21W C26W C25W 122.6(8) . . ?
N21W C26W H26W 118.7 . . ?
C25W C26W H26W 118.7 . . ?
C28W C27W C24W 122.4(15) . . ?
C28W C27W H27W 118.8 . . ?
C24W C27W H27W 118.8 . . ?
C27W C28W H28A 120.0 . . ?
C27W C28W H28B 120.0 . . ?
H28A C28W H28B 120.0 . . ?
N31W C32W C33W 121.9(7) . . ?
N31W C32W H32W 119.0 . . ?
C33W C32W H32W 119.0 . . ?
C34W C33W C32W 122.9(8) . . ?
C34W C33W H33W 118.6 . . ?
C32W C33W H33W 118.6 . . ?
C33W C34W C37V 133.8(11) . . ?
C33W C34W C35W 114.5(8) . . ?
C37V C34W C35W 111.4(10) . . ?
C33W C34W C37W 112.2(10) . . ?
C35W C34W C37W 133.0(9) . . ?
C36W C35W C34W 120.1(7) . . ?
C36W C35W H35W 120.0 . . ?
C34W C35W H35W 120.0 . . ?
N31W C36W C35W 122.9(7) . . ?
N31W C36W H36W 118.5 . . ?
C35W C36W H36W 118.5 . . ?
C38W C37W C34W 116.0(16) . . ?
C38W C37W H37W 122.0 . . ?
C34W C37W H37W 122.0 . . ?
C37W C38W H38C 120.0 . . ?
C37W C38W H38D 120.0 . . ?
H38C C38W H38D 120.0 . . ?
N41W C42W C43W 122.0(7) . . ?
N41W C42W H42W 119.0 . . ?
C43W C42W H42W 119.0 . . ?
C42W C43W C44W 119.6(8) . . ?
C42W C43W H43W 120.2 . . ?
C44W C43W H43W 120.2 . . ?
C45W C44W C43W 115.8(6) . . ?
C45W C44W C47W 112.3(8) . . ?
C43W C44W C47W 131.6(9) . . ?
C46W C45W C44W 121.0(8) . . ?
C46W C45W H45W 119.5 . . ?
C44W C45W H45W 119.5 . . ?
N41W C46W C45W 122.8(8) . . ?
N41W C46W H46W 118.6 . . ?
C45W C46W H46W 118.6 . . ?
C48W C47W C44W 107.2(11) . . ?
C48W C47W H47W 126.4 . . ?
C44W C47W H47W 126.4 . . ?
C47W C48W H48C 120.0 . . ?
C47W C48W H48D 120.0 . . ?
H48C C48W H48D 120.0 . . ?
N2X Ni1X N1X 175.9(2) . . ?
N2X Ni1X N41X 90.1(2) . . ?
N1X Ni1X N41X 92.5(2) . . ?
N2X Ni1X N21X 87.4(2) . . ?
N1X Ni1X N21X 90.0(2) . . ?
N41X Ni1X N21X 177.3(2) . . ?
N2X Ni1X N11X 91.48(18) . . ?
N1X Ni1X N11X 91.7(2) . . ?
N41X Ni1X N11X 89.45(19) . . ?
N21X Ni1X N11X 89.5(2) . . ?
N2X Ni1X N31X 89.51(19) . . ?
N1X Ni1X N31X 87.4(2) . . ?
N41X Ni1X N31X 88.59(19) . . ?
N21X Ni1X N31X 92.5(2) . . ?
N11X Ni1X N31X 177.8(2) . . ?
C1X N1X Ni1X 159.7(5) . . ?
C2X N2X Ni1X 152.7(5) . . ?
C12X N11X C16X 116.6(5) . . ?
C12X N11X Ni1X 122.4(4) . . ?
C16X N11X Ni1X 120.8(4) . . ?
C26X N21X C22X 116.5(7) . . ?
C26X N21X Ni1X 122.5(5) . . ?
C22X N21X Ni1X 120.1(5) . . ?
C36X N31X C32X 117.1(5) . . ?
C36X N31X Ni1X 120.7(4) . . ?
C32X N31X Ni1X 122.2(4) . . ?
C46X N41X C42X 116.2(6) . . ?
C46X N41X Ni1X 123.1(4) . . ?
C42X N41X Ni1X 120.5(4) . . ?
N1X C1X S1X 178.3(7) . . ?
N2X C2X S2X 177.4(6) . . ?
N11X C12X C13X 124.8(7) . . ?
N11X C12X H12X 117.6 . . ?
C13X C12X H12X 117.6 . . ?
C14X C13X C12X 115.9(7) . . ?
C14X C13X H13X 122.1 . . ?
C12X C13X H13X 122.1 . . ?
C15X C14X C13X 118.0(6) . . ?
C15X C14X C17X 121.0(6) . . ?
C13X C14X C17X 121.0(7) . . ?
C14X C15X C16X 121.4(6) . . ?
C14X C15X H15X 119.3 . . ?
C16X C15X H15X 119.3 . . ?
N11X C16X C15X 122.7(6) . . ?
N11X C16X H16X 118.7 . . ?
C15X C16X H16X 118.7 . . ?
C18X C17X C14X 126.2(8) . . ?
C18X C17X H17X 116.9 . . ?
C14X C17X H17X 116.9 . . ?
C17X C18X H18E 120.0 . . ?
C17X C18X H18F 120.0 . . ?
H18E C18X H18F 120.0 . . ?
N21X C22X C23X 123.2(7) . . ?
N21X C22X H22X 118.4 . . ?
C23X C22X H22X 118.4 . . ?
C22X C23X C24X 118.8(7) . . ?
C22X C23X H23X 120.6 . . ?
C24X C23X H23X 120.6 . . ?
C25X C24X C23X 116.8(8) . . ?
C25X C24X C27X 122.4(8) . . ?
C23X C24X C27X 120.7(8) . . ?
C26X C25X C24X 120.1(7) . . ?
C26X C25X H25X 119.9 . . ?
C24X C25X H25X 119.9 . . ?
N21X C26X C25X 124.2(8) . . ?
N21X C26X H26X 117.9 . . ?
C25X C26X H26X 117.9 . . ?
C28X C27X C24X 128.5(11) . . ?
C28X C27X H27X 115.8 . . ?
C24X C27X H27X 115.8 . . ?
C27X C28X H28C 120.0 . . ?
C27X C28X H28D 120.0 . . ?
H28C C28X H28D 120.0 . . ?
N31X C32X C33X 122.9(6) . . ?
N31X C32X H32X 118.5 . . ?
C33X C32X H32X 118.5 . . ?
C34X C33X C32X 119.9(6) . . ?
C34X C33X H33X 120.0 . . ?
C32X C33X H33X 120.0 . . ?
C33X C34X C35X 118.4(6) . . ?
C33X C34X C37X 123.9(7) . . ?
C35X C34X C37X 117.4(7) . . ?
C34X C35X C36X 117.4(6) . . ?
C34X C35X H35X 121.3 . . ?
C36X C35X H35X 121.3 . . ?
N31X C36X C35X 124.0(6) . . ?
N31X C36X H36X 118.0 . . ?
C35X C36X H36X 118.0 . . ?
C38X C37X C34X 126.1(8) . . ?
C38X C37X H37X 116.9 . . ?
C34X C37X H37X 116.9 . . ?
C37X C38X H38E 120.0 . . ?
C37X C38X H38F 120.0 . . ?
H38E C38X H38F 120.0 . . ?
N41X C42X C43X 123.1(6) . . ?
N41X C42X H42X 118.5 . . ?
C43X C42X H42X 118.5 . . ?
C42X C43X C44X 120.7(7) . . ?
C42X C43X H43X 119.6 . . ?
C44X C43X H43X 119.6 . . ?
C43X C44X C45X 114.9(8) . . ?
C43X C44X C47X 123.4(9) . . ?
C45X C44X C47X 121.7(9) . . ?
C46X C45X C44X 120.6(8) . . ?
C46X C45X H45X 119.7 . . ?
C44X C45X H45X 119.7 . . ?
C45X C46X N41X 124.5(7) . . ?
C45X C46X H46X 117.7 . . ?
N41X C46X H46X 117.7 . . ?
C48X C47X C44X 123.1(12) . . ?
C48X C47X H47X 118.4 . . ?
C44X C47X H47X 118.4 . . ?
C47X C48X H48E 120.0 . . ?
C47X C48X H48F 120.0 . . ?
H48E C48X H48F 120.0 . . ?
N2Y Ni1Y N1Y 176.4(3) . . ?
N2Y Ni1Y N21Y 91.6(2) . . ?
N1Y Ni1Y N21Y 91.2(2) . . ?
N2Y Ni1Y N31Y 91.7(3) . . ?
N1Y Ni1Y N31Y 90.7(3) . . ?
N21Y Ni1Y N31Y 89.1(2) . . ?
N2Y Ni1Y N11Y 87.2(3) . . ?
N1Y Ni1Y N11Y 90.6(3) . . ?
N21Y Ni1Y N11Y 88.6(2) . . ?
N31Y Ni1Y N11Y 177.3(2) . . ?
N2Y Ni1Y N41Y 90.4(2) . . ?
N1Y Ni1Y N41Y 86.8(3) . . ?
N21Y Ni1Y N41Y 178.0(2) . . ?
N31Y Ni1Y N41Y 90.5(2) . . ?
N11Y Ni1Y N41Y 92.0(2) . . ?
C1Y1 N1Y Ni1Y 159(2) . . ?
C1Y2 N1Y Ni1Y 150(2) . . ?
C2Y N2Y Ni1Y 158.5(6) . . ?
C12Y N11Y C16Y 115.0(7) . . ?
C12Y N11Y Ni1Y 122.8(6) . . ?
C16Y N11Y Ni1Y 122.0(5) . . ?
C22Y N21Y C26Y 118.0(6) . . ?
C22Y N21Y Ni1Y 121.2(5) . . ?
C26Y N21Y Ni1Y 120.8(5) . . ?
C36Y N31Y C32Y 114.1(8) . . ?
C36Y N31Y Ni1Y 121.7(5) . . ?
C32Y N31Y Ni1Y 124.1(6) . . ?
C46Y N41Y C42Y 116.7(6) . . ?
C46Y N41Y Ni1Y 122.1(5) . . ?
C42Y N41Y Ni1Y 119.5(5) . . ?
N2Y C2Y S2Y2 163.6(19) . . ?
N2Y C2Y S2Y1 174.7(7) . . ?
N11Y C12Y C13Y 124.4(8) . . ?
N11Y C12Y H12Y 117.8 . . ?
C13Y C12Y H12Y 117.8 . . ?
C12Y C13Y C14Y 120.2(7) . . ?
C12Y C13Y H13Y 119.9 . . ?
C14Y C13Y H13Y 119.9 . . ?
C15Y C14Y C13Y 112.6(8) . . ?
C15Y C14Y C17Y 123.1(8) . . ?
C13Y C14Y C17Y 124.2(8) . . ?
C16Y C15Y C14Y 123.9(7) . . ?
C16Y C15Y H15Y 118.0 . . ?
C14Y C15Y H15Y 118.0 . . ?
C15Y C16Y N11Y 123.4(7) . . ?
C15Y C16Y H16Y 118.3 . . ?
N11Y C16Y H16Y 118.3 . . ?
C18Y C17Y C14Y 127.4(11) . . ?
C18Y C17Y H17Y 116.3 . . ?
C14Y C17Y H17Y 116.3 . . ?
C17Y C18Y H18G 120.0 . . ?
C17Y C18Y H18H 120.0 . . ?
H18G C18Y H18H 120.0 . . ?
N21Y C22Y C23Y 123.7(7) . . ?
N21Y C22Y H22Y 118.2 . . ?
C23Y C22Y H22Y 118.2 . . ?
C22Y C23Y C24Y 119.1(7) . . ?
C22Y C23Y H23Y 120.5 . . ?
C24Y C23Y H23Y 120.5 . . ?
C25Y C24Y C23Y 117.5(6) . . ?
C25Y C24Y C27Y 120.3(6) . . ?
C23Y C24Y C27Y 122.1(7) . . ?
C24Y C25Y C26Y 120.6(6) . . ?
C24Y C25Y H25Y 119.7 . . ?
C26Y C25Y H25Y 119.7 . . ?
N21Y C26Y C25Y 121.1(6) . . ?
N21Y C26Y H26Y 119.5 . . ?
C25Y C26Y H26Y 119.5 . . ?
C28Y C27Y C24Y 127.4(8) . . ?
C28Y C27Y H27Y 116.3 . . ?
C24Y C27Y H27Y 116.3 . . ?
C27Y C28Y H28E 120.0 . . ?
C27Y C28Y H28F 120.0 . . ?
H28E C28Y H28F 120.0 . . ?
C33Y C32Y N31Y 124.1(8) . . ?
C33Y C32Y H32Y 118.0 . . ?
N31Y C32Y H32Y 118.0 . . ?
C32Y C33Y C34Y 124.2(8) . . ?
C32Y C33Y H33Y 117.9 . . ?
C34Y C33Y H33Y 117.9 . . ?
C33Y C34Y C35Y 112.7(10) . . ?
C33Y C34Y C37Y 128.7(9) . . ?
C35Y C34Y C37Y 118.3(11) . . ?
C36Y C35Y C34Y 118.9(11) . . ?
C36Y C35Y H35Y 120.6 . . ?
C34Y C35Y H35Y 120.6 . . ?
N31Y C36Y C35Y 125.3(8) . . ?
N31Y C36Y H36Y 117.3 . . ?
C35Y C36Y H36Y 117.3 . . ?
C38Y C37Y C34Y 124.7(14) . . ?
C38Y C37Y H37Y 117.6 . . ?
C34Y C37Y H37Y 117.6 . . ?
C37Y C38Y H38G 120.0 . . ?
C37Y C38Y H38H 120.0 . . ?
H38G C38Y H38H 120.0 . . ?
N41Y C42Y C43Y 121.6(8) . . ?
N41Y C42Y H42Y 119.2 . . ?
C43Y C42Y H42Y 119.2 . . ?
C44Y C43Y C42Y 121.6(8) . . ?
C44Y C43Y H43Y 119.2 . . ?
C42Y C43Y H43Y 119.2 . . ?
C43Y C44Y C45Y 115.6(7) . . ?
C43Y C44Y C47Y 125.5(8) . . ?
C45Y C44Y C47Y 118.9(8) . . ?
C44Y C45Y C46Y 120.2(8) . . ?
C44Y C45Y H45Y 119.9 . . ?
C46Y C45Y H45Y 119.9 . . ?
N41Y C46Y C45Y 123.8(8) . . ?
N41Y C46Y H46Y 118.1 . . ?
C45Y C46Y H46Y 118.1 . . ?
C48Y C47Y C44Y 123.0(10) . . ?
C48Y C47Y H47Y 118.5 . . ?
C44Y C47Y H47Y 118.5 . . ?
C47Y C48Y H48G 120.0 . . ?
C47Y C48Y H48H 120.0 . . ?
H48G C48Y H48H 120.0 . . ?
N1Y C1Y1 S1Y1 164(3) . . ?
N1Y C1Y2 S1Y2 176(3) . . ?
N1Z Ni1Z N2Z 177.2(3) . . ?
N1Z Ni1Z N21Z 88.0(4) . . ?
N2Z Ni1Z N21Z 93.8(4) . . ?
N1Z Ni1Z N11Z 88.4(3) . . ?
N2Z Ni1Z N11Z 89.4(3) . . ?
N21Z Ni1Z N11Z 90.3(4) . . ?
N1Z Ni1Z N41Z 89.7(3) . . ?
N2Z Ni1Z N41Z 88.5(3) . . ?
N21Z Ni1Z N41Z 177.6(4) . . ?
N11Z Ni1Z N41Z 90.5(3) . . ?
N1Z Ni1Z N31Z 92.2(4) . . ?
N2Z Ni1Z N31Z 89.9(4) . . ?
N21Z Ni1Z N31Z 90.8(3) . . ?
N11Z Ni1Z N31Z 178.7(3) . . ?
N41Z Ni1Z N31Z 88.4(3) . . ?
C1Z N1Z Ni1Z 170.7(8) . . ?
C2Z N2Z Ni1Z 157.9(7) . . ?
C12Z N11Z C16Z 115.3(9) . . ?
C12Z N11Z Ni1Z 122.2(6) . . ?
C16Z N11Z Ni1Z 122.3(7) . . ?
C26Z N21Z C22Z 116.1(12) . . ?
C26Z N21Z Ni1Z 119.7(9) . . ?
C22Z N21Z Ni1Z 123.4(8) . . ?
C32Z N31Z C36Z 116.2(10) . . ?
C32Z N31Z Ni1Z 121.9(6) . . ?
C36Z N31Z Ni1Z 121.8(8) . . ?
C42Z N41Z C46Z 117.0(6) . . ?
C42Z N41Z Ni1Z 118.7(5) . . ?
C46Z N41Z Ni1Z 124.3(5) . . ?
N1Z C1Z S1Z2 139.2(12) . . ?
N1Z C1Z S1Z1 173.2(9) . . ?
N2Z C2Z S2Z 179.2(9) . . ?
N11Z C12Z C13Z 124.8(9) . . ?
N11Z C12Z H12Z 117.6 . . ?
C13Z C12Z H12Z 117.6 . . ?
C12Z C13Z C14Z 116.7(11) . . ?
C12Z C13Z H13Z 121.7 . . ?
C14Z C13Z H13Z 121.7 . . ?
C15Z C14Z C13Z 119.0(10) . . ?
C15Z C14Z C17U 108.1(13) . . ?
C13Z C14Z C17U 132.9(15) . . ?
C15Z C14Z C17Z 128.2(16) . . ?
C13Z C14Z C17Z 110.8(16) . . ?
C14Z C15Z C16Z 119.7(9) . . ?
C14Z C15Z H15Z 120.2 . . ?
C16Z C15Z H15Z 120.2 . . ?
N11Z C16Z C15Z 124.0(10) . . ?
N11Z C16Z H16Z 118.0 . . ?
C15Z C16Z H16Z 118.0 . . ?
C18Z C17Z C14Z 137(3) . . ?
C18Z C17Z H17Z 111.5 . . ?
C14Z C17Z H17Z 111.5 . . ?
C17Z C18Z H18I 120.0 . . ?
C17Z C18Z H18J 120.0 . . ?
H18I C18Z H18J 120.0 . . ?
N21Z C22Z C23Z 116.7(13) . . ?
N21Z C22Z H22Z 121.7 . . ?
C23Z C22Z H22Z 121.7 . . ?
C24Z C23Z C22Z 121.1(13) . . ?
C24Z C23Z H23Z 119.5 . . ?
C22Z C23Z H23Z 119.5 . . ?
C25Z C24Z C23Z 125.8(10) . . ?
C25Z C24Z C27Z 116.5(10) . . ?
C23Z C24Z C27Z 117.6(10) . . ?
C24Z C25Z C26Z 108.6(11) . . ?
C24Z C25Z H25Z 125.7 . . ?
C26Z C25Z H25Z 125.7 . . ?
C25Z C26Z N21Z 131.7(13) . . ?
C25Z C26Z H26Z 114.1 . . ?
N21Z C26Z H26Z 114.1 . . ?
C28Z C27Z C24Z 132.8(12) . . ?
C28Z C27Z H27Z 113.6 . . ?
C24Z C27Z H27Z 113.6 . . ?
C27Z C28Z H28G 120.0 . . ?
C27Z C28Z H28H 120.0 . . ?
H28G C28Z H28H 120.0 . . ?
N31Z C32Z C33Z 124.7(9) . . ?
N31Z C32Z H32Z 117.7 . . ?
C33Z C32Z H32Z 117.7 . . ?
C34Z C33Z C32Z 118.3(11) . . ?
C34Z C33Z H33Z 120.8 . . ?
C32Z C33Z H33Z 120.8 . . ?
C35Z C34Z C33Z 117.0(11) . . ?
C35Z C34Z C37Z 122.7(11) . . ?
C33Z C34Z C37Z 120.3(12) . . ?
C34Z C35Z C36Z 122.0(10) . . ?
C34Z C35Z H35Z 119.0 . . ?
C36Z C35Z H35Z 119.0 . . ?
N31Z C36Z C35Z 121.7(12) . . ?
N31Z C36Z H36Z 119.1 . . ?
C35Z C36Z H36Z 119.1 . . ?
C38Z C37Z C34Z 128.3(13) . . ?
C38Z C37Z H37Z 115.8 . . ?
C34Z C37Z H37Z 115.8 . . ?
C37Z C38Z H38I 120.0 . . ?
C37Z C38Z H38J 120.0 . . ?
H38I C38Z H38J 120.0 . . ?
N41Z C42Z C43Z 123.0(6) . . ?
N41Z C42Z H42Z 118.5 . . ?
C43Z C42Z H42Z 118.5 . . ?
C42Z C43Z C44Z 120.6(6) . . ?
C42Z C43Z H43Z 119.7 . . ?
C44Z C43Z H43Z 119.7 . . ?
C45Z C44Z C43Z 114.8(6) . . ?
C45Z C44Z C47Z 122.8(6) . . ?
C43Z C44Z C47Z 122.3(6) . . ?
C46Z C45Z C44Z 121.7(6) . . ?
C46Z C45Z H45Z 119.2 . . ?
C44Z C45Z H45Z 119.2 . . ?
N41Z C46Z C45Z 122.9(6) . . ?
N41Z C46Z H46Z 118.5 . . ?
C45Z C46Z H46Z 118.5 . . ?
C48Z C47Z C44Z 127.7(7) . . ?
C48Z C47Z H47Z 116.2 . . ?
C44Z C47Z H47Z 116.2 . . ?
C47Z C48Z H48I 120.0 . . ?
C47Z C48Z H48J 120.0 . . ?
H48I C48Z H48J 120.0 . . ?

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
C11A C1A C2A C3A 0(5) . . . . ?
C1A C2A C3A C4A 0(5) . . . . ?
C2A C3A C4A C41A 3(4) . . . . ?
C51A C5A C6A C7A 3(4) . . . . ?
C5A C6A C7A C8A -7(3) . . . . ?
C6A C7A C8A C81A 10(3) . . . . ?
C2A C1A C11A C41A -2(4) . . . . ?
C2A C1A C11A C9A -178(3) . . . . ?
C81A C9A C11A C41A -4(3) . . . . ?
C81A C9A C11A C1A 173(3) . . . . ?
C1A C11A C41A C4A 5(4) . . . . ?
C9A C11A C41A C4A -177(2) . . . . ?
C1A C11A C41A C51A -178(3) . . . . ?
C9A C11A C41A C51A 0(3) . . . . ?
C3A C4A C41A C11A -6(3) . . . . ?
C3A C4A C41A C51A 177(3) . . . . ?
C6A C5A C51A C81A -2(4) . . . . ?
C6A C5A C51A C41A -174(3) . . . . ?
C11A C41A C51A C81A 4(3) . . . . ?
C4A C41A C51A C81A -179(2) . . . . ?
C11A C41A C51A C5A 177(3) . . . . ?
C4A C41A C51A C5A -6(5) . . . . ?
C5A C51A C81A C8A 4(4) . . . . ?
C41A C51A C81A C8A 178(2) . . . . ?
C5A C51A C81A C9A 180(2) . . . . ?
C41A C51A C81A C9A -6(3) . . . . ?
C7A C8A C81A C51A -8(3) . . . . ?
C7A C8A C81A C9A 178(3) . . . . ?
C11A C9A C81A C51A 7(3) . . . . ?
C11A C9A C81A C8A -179(3) . . . . ?
C11B C1B C2B C3B 4(3) . . . . ?
C1B C2B C3B C4B -1(3) . . . . ?
C2B C3B C4B C41B -3(3) . . . . ?
C51B C5B C6B C7B -5(4) . . . . ?
C5B C6B C7B C8B 1(4) . . . . ?
C6B C7B C8B C81B 4(4) . . . . ?
C2B C1B C11B C41B -4(3) . . . . ?
C2B C1B C11B C9B -176(2) . . . . ?
C81B C9B C11B C41B 4(3) . . . . ?
C81B C9B C11B C1B 178(2) . . . . ?
C1B C11B C41B C51B -177.0(18) . . . . ?
C9B C11B C41B C51B -3(2) . . . . ?
C1B C11B C41B C4B 0(3) . . . . ?
C9B C11B C41B C4B 174.2(19) . . . . ?
C3B C4B C41B C51B 180(2) . . . . ?
C3B C4B C41B C11B 3(3) . . . . ?
C11B C41B C51B C81B 1(3) . . . . ?
C4B C41B C51B C81B -176(2) . . . . ?
C11B C41B C51B C5B 178(2) . . . . ?
C4B C41B C51B C5B 1(4) . . . . ?
C6B C5B C51B C41B -172(2) . . . . ?
C6B C5B C51B C81B 5(3) . . . . ?
C7B C8B C81B C51B -4(4) . . . . ?
C7B C8B C81B C9B 169(3) . . . . ?
C41B C51B C81B C8B 177(2) . . . . ?
C5B C51B C81B C8B 0(4) . . . . ?
C41B C51B C81B C9B 2(3) . . . . ?
C5B C51B C81B C9B -175(2) . . . . ?
C11B C9B C81B C8B -178(3) . . . . ?
C11B C9B C81B C51B -4(3) . . . . ?
Ni1W N1W C1W S1W2 33(4) . . . . ?
C16W N11W C12W C13W -2.0(9) . . . . ?
Ni1W N11W C12W C13W 177.6(5) . . . . ?
N11W C12W C13W C14W 1.4(10) . . . . ?
C12W C13W C14W C15W -1.6(9) . . . . ?
C12W C13W C14W C17W 179.6(7) . . . . ?
C13W C14W C15W C16W 2.4(9) . . . . ?
C17W C14W C15W C16W -178.7(6) . . . . ?
C12W N11W C16W C15W 2.9(9) . . . . ?
Ni1W N11W C16W C15W -176.7(5) . . . . ?
C14W C15W C16W N11W -3.3(9) . . . . ?
C13W C14W C17W C18W -24.6(12) . . . . ?
C15W C14W C17W C18W 156.7(8) . . . . ?
C26W N21W C22W C23W -0.7(10) . . . . ?
Ni1W N21W C22W C23W -179.8(6) . . . . ?
N21W C22W C23W C24W 1.0(11) . . . . ?
C22W C23W C24W C25W -0.7(12) . . . . ?
C22W C23W C24W C27W 178.2(8) . . . . ?
C23W C24W C25W C26W 0.1(12) . . . . ?
C27W C24W C25W C26W -178.8(8) . . . . ?
C22W N21W C26W C25W 0.0(10) . . . . ?
Ni1W N21W C26W C25W 179.1(6) . . . . ?
C24W C25W C26W N21W 0.2(12) . . . . ?
C23W C24W C27W C28W 13.4(16) . . . . ?
C25W C24W C27W C28W -167.7(11) . . . . ?
C36W N31W C32W C33W -0.2(10) . . . . ?
Ni1W N31W C32W C33W -173.2(6) . . . . ?
N31W C32W C33W C34W 5.1(12) . . . . ?
C32W C33W C34W C37V 178.8(11) . . . . ?
C32W C33W C34W C35W -8.0(12) . . . . ?
C32W C33W C34W C37W 166.7(9) . . . . ?
C38V C37V C34W C33W -21(2) . . . . ?
C38V C37V C34W C35W 165.5(13) . . . . ?
C33W C34W C35W C36W 6.6(11) . . . . ?
C37V C34W C35W C36W -178.6(9) . . . . ?
C37W C34W C35W C36W -166.6(11) . . . . ?
C32W N31W C36W C35W -0.9(10) . . . . ?
Ni1W N31W C36W C35W 172.1(6) . . . . ?
C34W C35W C36W N31W -2.4(12) . . . . ?
C33W C34W C37W C38W 177.6(14) . . . . ?
C35W C34W C37W C38W -9(2) . . . . ?
C46W N41W C42W C43W 3.1(9) . . . . ?
Ni1W N41W C42W C43W -167.4(5) . . . . ?
N41W C42W C43W C44W -0.6(10) . . . . ?
C42W C43W C44W C45W -3.0(10) . . . . ?
C42W C43W C44W C47W -177.5(8) . . . . ?
C43W C44W C45W C46W 4.2(11) . . . . ?
C47W C44W C45W C46W 179.8(7) . . . . ?
C42W N41W C46W C45W -1.9(10) . . . . ?
Ni1W N41W C46W C45W 168.7(5) . . . . ?
C44W C45W C46W N41W -1.9(11) . . . . ?
C45W C44W C47W C48W 178.2(9) . . . . ?
C43W C44W C47W C48W -7.1(14) . . . . ?
C16X N11X C12X C13X 9.2(15) . . . . ?
Ni1X N11X C12X C13X -175.8(8) . . . . ?
N11X C12X C13X C14X -7.2(16) . . . . ?
C12X C13X C14X C15X 1.9(13) . . . . ?
C12X C13X C14X C17X -178.9(9) . . . . ?
C13X C14X C15X C16X 0.7(11) . . . . ?
C17X C14X C15X C16X -178.5(6) . . . . ?
C12X N11X C16X C15X -6.2(11) . . . . ?
Ni1X N11X C16X C15X 178.8(5) . . . . ?
C14X C15X C16X N11X 1.4(10) . . . . ?
C15X C14X C17X C18X 173.7(9) . . . . ?
C13X C14X C17X C18X -5.5(14) . . . . ?
C26X N21X C22X C23X 6.4(10) . . . . ?
Ni1X N21X C22X C23X -162.9(6) . . . . ?
N21X C22X C23X C24X -1.7(12) . . . . ?
C22X C23X C24X C25X -2.3(12) . . . . ?
C22X C23X C24X C27X 172.7(8) . . . . ?
C23X C24X C25X C26X 1.5(12) . . . . ?
C27X C24X C25X C26X -173.4(8) . . . . ?
C22X N21X C26X C25X -7.3(11) . . . . ?
Ni1X N21X C26X C25X 161.7(6) . . . . ?
C24X C25X C26X N21X 3.5(13) . . . . ?
C25X C24X C27X C28X 174.7(17) . . . . ?
C23X C24X C27X C28X 0(2) . . . . ?
C36X N31X C32X C33X 3.2(10) . . . . ?
Ni1X N31X C32X C33X -176.2(5) . . . . ?
N31X C32X C33X C34X -1.3(10) . . . . ?
C32X C33X C34X C35X 0.9(10) . . . . ?
C32X C33X C34X C37X 175.2(6) . . . . ?
C33X C34X C35X C36X -2.4(10) . . . . ?
C37X C34X C35X C36X -177.1(6) . . . . ?
C32X N31X C36X C35X -4.9(10) . . . . ?
Ni1X N31X C36X C35X 174.5(5) . . . . ?
C34X C35X C36X N31X 4.6(10) . . . . ?
C33X C34X C37X C38X -6.1(13) . . . . ?
C35X C34X C37X C38X 168.3(9) . . . . ?
C46X N41X C42X C43X -1.1(10) . . . . ?
Ni1X N41X C42X C43X -177.1(5) . . . . ?
N41X C42X C43X C44X 1.8(13) . . . . ?
C42X C43X C44X C45X -1.8(15) . . . . ?
C42X C43X C44X C47X -179.6(13) . . . . ?
C43X C44X C45X C46X 1.4(17) . . . . ?
C47X C44X C45X C46X 179.2(13) . . . . ?
C44X C45X C46X N41X -0.8(16) . . . . ?
C42X N41X C46X C45X 0.6(11) . . . . ?
Ni1X N41X C46X C45X 176.5(8) . . . . ?
C43X C44X C47X C48X -20(3) . . . . ?
C45X C44X C47X C48X 162.7(19) . . . . ?
Ni1Y N2Y C2Y S2Y2 125(4) . . . . ?
C16Y N11Y C12Y C13Y 4.0(12) . . . . ?
Ni1Y N11Y C12Y C13Y 179.5(7) . . . . ?
N11Y C12Y C13Y C14Y -6.5(14) . . . . ?
C12Y C13Y C14Y C15Y 6.9(11) . . . . ?
C12Y C13Y C14Y C17Y -174.3(8) . . . . ?
C13Y C14Y C15Y C16Y -6.1(11) . . . . ?
C17Y C14Y C15Y C16Y 175.1(7) . . . . ?
C14Y C15Y C16Y N11Y 4.3(12) . . . . ?
C12Y N11Y C16Y C15Y -2.8(11) . . . . ?
Ni1Y N11Y C16Y C15Y -178.3(6) . . . . ?
C15Y C14Y C17Y C18Y -167.3(9) . . . . ?
C13Y C14Y C17Y C18Y 14.0(14) . . . . ?
C26Y N21Y C22Y C23Y -3.4(10) . . . . ?
Ni1Y N21Y C22Y C23Y 176.1(5) . . . . ?
N21Y C22Y C23Y C24Y 1.5(10) . . . . ?
C22Y C23Y C24Y C25Y 0.4(9) . . . . ?
C22Y C23Y C24Y C27Y -176.0(6) . . . . ?
C23Y C24Y C25Y C26Y -0.4(8) . . . . ?
C27Y C24Y C25Y C26Y 176.1(5) . . . . ?
C22Y N21Y C26Y C25Y 3.4(9) . . . . ?
Ni1Y N21Y C26Y C25Y -176.1(4) . . . . ?
C24Y C25Y C26Y N21Y -1.5(9) . . . . ?
C25Y C24Y C27Y C28Y -170.0(8) . . . . ?
C23Y C24Y C27Y C28Y 6.3(11) . . . . ?
C36Y N31Y C32Y C33Y 5.7(13) . . . . ?
Ni1Y N31Y C32Y C33Y -178.1(7) . . . . ?
N31Y C32Y C33Y C34Y -6.2(15) . . . . ?
C32Y C33Y C34Y C35Y 6.4(15) . . . . ?
C32Y C33Y C34Y C37Y -179.3(10) . . . . ?
C33Y C34Y C35Y C36Y -6.8(16) . . . . ?
C37Y C34Y C35Y C36Y 178.3(11) . . . . ?
C32Y N31Y C36Y C35Y -6.5(15) . . . . ?
Ni1Y N31Y C36Y C35Y 177.1(10) . . . . ?
C34Y C35Y C36Y N31Y 7.7(19) . . . . ?
C33Y C34Y C37Y C38Y 15.5(19) . . . . ?
C35Y C34Y C37Y C38Y -170.5(12) . . . . ?
C46Y N41Y C42Y C43Y -1.4(12) . . . . ?
Ni1Y N41Y C42Y C43Y 164.2(6) . . . . ?
N41Y C42Y C43Y C44Y -4.1(13) . . . . ?
C42Y C43Y C44Y C45Y 7.8(12) . . . . ?
C42Y C43Y C44Y C47Y -173.4(8) . . . . ?
C43Y C44Y C45Y C46Y -6.3(11) . . . . ?
C47Y C44Y C45Y C46Y 174.8(7) . . . . ?
C42Y N41Y C46Y C45Y 2.8(12) . . . . ?
Ni1Y N41Y C46Y C45Y -162.3(6) . . . . ?
C44Y C45Y C46Y N41Y 1.1(13) . . . . ?
C43Y C44Y C47Y C48Y 2.8(16) . . . . ?
C45Y C44Y C47Y C48Y -178.4(11) . . . . ?
Ni1Y N1Y C1Y1 S1Y1 12(18) . . . . ?
C16Z N11Z C12Z C13Z 6.8(15) . . . . ?
Ni1Z N11Z C12Z C13Z -168.0(9) . . . . ?
N11Z C12Z C13Z C14Z -8.2(17) . . . . ?
C12Z C13Z C14Z C15Z 6.7(17) . . . . ?
C12Z C13Z C14Z C17U -171.8(18) . . . . ?
C12Z C13Z C14Z C17Z 172(2) . . . . ?
C18U C17U C14Z C15Z 154(2) . . . . ?
C18U C17U C14Z C13Z -28(3) . . . . ?
C13Z C14Z C15Z C16Z -4.5(17) . . . . ?
C17U C14Z C15Z C16Z 174.3(14) . . . . ?
C17Z C14Z C15Z C16Z -167(2) . . . . ?
C12Z N11Z C16Z C15Z -4.1(14) . . . . ?
Ni1Z N11Z C16Z C15Z 170.7(8) . . . . ?
C14Z C15Z C16Z N11Z 3.3(17) . . . . ?
C15Z C14Z C17Z C18Z -14(6) . . . . ?
C13Z C14Z C17Z C18Z -178(4) . . . . ?
C26Z N21Z C22Z C23Z 0.5(19) . . . . ?
Ni1Z N21Z C22Z C23Z -169.0(10) . . . . ?
N21Z C22Z C23Z C24Z 1(2) . . . . ?
C22Z C23Z C24Z C25Z -2(2) . . . . ?
C22Z C23Z C24Z C27Z 175.7(13) . . . . ?
C23Z C24Z C25Z C26Z 1.9(16) . . . . ?
C27Z C24Z C25Z C26Z -176.2(10) . . . . ?
C24Z C25Z C26Z N21Z -0.3(18) . . . . ?
C22Z N21Z C26Z C25Z -1(2) . . . . ?
Ni1Z N21Z C26Z C25Z 169.0(10) . . . . ?
C25Z C24Z C27Z C28Z 178.4(14) . . . . ?
C23Z C24Z C27Z C28Z 0(2) . . . . ?
C36Z N31Z C32Z C33Z 3.0(15) . . . . ?
Ni1Z N31Z C32Z C33Z 179.1(7) . . . . ?
N31Z C32Z C33Z C34Z -3.4(15) . . . . ?
C32Z C33Z C34Z C35Z 1.6(14) . . . . ?
C32Z C33Z C34Z C37Z 179.2(9) . . . . ?
C33Z C34Z C35Z C36Z 0.3(17) . . . . ?
C37Z C34Z C35Z C36Z -177.3(11) . . . . ?
C32Z N31Z C36Z C35Z -1.0(17) . . . . ?
Ni1Z N31Z C36Z C35Z -177.1(9) . . . . ?
C34Z C35Z C36Z N31Z -0.7(19) . . . . ?
C35Z C34Z C37Z C38Z 159.4(13) . . . . ?
C33Z C34Z C37Z C38Z -18.1(18) . . . . ?
C46Z N41Z C42Z C43Z 1.3(12) . . . . ?
Ni1Z N41Z C42Z C43Z -179.2(6) . . . . ?
N41Z C42Z C43Z C44Z -2.1(12) . . . . ?
C42Z C43Z C44Z C45Z 1.9(10) . . . . ?
C42Z C43Z C44Z C47Z -179.8(6) . . . . ?
C43Z C44Z C45Z C46Z -1.0(9) . . . . ?
C47Z C44Z C45Z C46Z -179.3(6) . . . . ?
C42Z N41Z C46Z C45Z -0.4(11) . . . . ?
Ni1Z N41Z C46Z C45Z -179.9(5) . . . . ?
C44Z C45Z C46Z N41Z 0.3(11) . . . . ?
C45Z C44Z C47Z C48Z -170.0(7) . . . . ?
C43Z C44Z C47Z C48Z 11.8(11) . . . . ?

_refine_diff_density_max         1.283
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_D_H3_PheBen
_database_code_depnum_ccdc_archive 'CCDC 1431485'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tetrakisvinylpyridine bisisothiocyanato nickel(II) phenanthrene.benzene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H28 N6 Ni1 S2), (C14 H10), (C6 H6)'
_chemical_formula_sum            'C80 H72 N12 Ni2 S4'

_chemical_formula_weight         1447.32

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.4819(9)
_cell_length_b                   16.8458(14)
_cell_length_c                   22.5690(19)
_cell_angle_alpha                100.059(2)
_cell_angle_beta                 100.131(2)
_cell_angle_gamma                102.908(2)
_cell_volume                     3727.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    89108
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.41

_exptl_crystal_description       Triclinic
_exptl_crystal_colour            Violet
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.669
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89108
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.272
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17210
_reflns_number_gt                12869
_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 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0576P)²+2.0225P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17210
_refine_ls_number_parameters     894
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Ni1X Ni 0.65958(3) 0.45495(2) 0.23417(2) 0.03798(8) Uani 1 1 d . . . . .
S1X S 0.30307(7) 0.53702(5) 0.11835(3) 0.05527(17) Uani 1 1 d . . . . .
N1X N 0.4809(2) 0.47154(12) 0.18984(9) 0.0444(5) Uani 1 1 d . . . . .
N2X N 0.8388(2) 0.44075(13) 0.27844(10) 0.0474(5) Uani 1 1 d . . . . .
N11X N 0.7006(2) 0.57613(12) 0.29113(9) 0.0409(4) Uani 1 1 d . . . . .
N21X N 0.7585(2) 0.50505(12) 0.16921(9) 0.0427(4) Uani 1 1 d . . . . .
N31X N 0.60945(19) 0.33313(12) 0.17854(9) 0.0405(4) Uani 1 1 d . . . . .
N41X N 0.56785(19) 0.39943(12) 0.29933(9) 0.0394(4) Uani 1 1 d . . . . .
C1X C 0.4064(2) 0.49780(14) 0.15998(10) 0.0372(5) Uani 1 1 d . . . . .
C2X C 0.9231(2) 0.42159(16) 0.30594(12) 0.0461(6) Uani 1 1 d . . . . .
C12X C 0.6701(3) 0.63923(15) 0.26792(11) 0.0492(6) Uani 1 1 d . . . . .
H12X H 0.6320 0.6289 0.2250 0.059 Uiso 1 1 calc R U . . .
C13X C 0.6912(3) 0.71818(15) 0.30316(12) 0.0500(6) Uani 1 1 d . . . . .
H13X H 0.6670 0.7607 0.2846 0.060 Uiso 1 1 calc R U . . .
C14X C 0.7479(3) 0.73583(15) 0.36595(11) 0.0470(6) Uani 1 1 d . . . . .
C15X C 0.7798(3) 0.67012(16) 0.38946(11) 0.0524(6) Uani 1 1 d . . . . .
H15X H 0.8185 0.6787 0.4322 0.063 Uiso 1 1 calc R U . . .
C16X C 0.7558(3) 0.59281(16) 0.35144(11) 0.0471(6) Uani 1 1 d . . . . .
H16X H 0.7795 0.5492 0.3688 0.057 Uiso 1 1 calc R U . . .
C17X C 0.7747(3) 0.81918(18) 0.40591(14) 0.0660(8) Uani 1 1 d . . . . .
H17X H 0.8099 0.8246 0.4486 0.079 Uiso 1 1 calc R U . . .
C18X C 0.7554(4) 0.88618(19) 0.38918(17) 0.0818(11) Uani 1 1 d . . . . .
H18A H 0.7204 0.8843 0.3470 0.098 Uiso 1 1 calc R U . . .
H18B H 0.7764 0.9372 0.4191 0.098 Uiso 1 1 calc R U . . .
C22X C 0.8857(3) 0.55228(16) 0.18697(12) 0.0498(6) Uani 1 1 d . . . . .
H22X H 0.9281 0.5656 0.2296 0.060 Uiso 1 1 calc R U . . .
C23X C 0.9572(3) 0.58228(17) 0.14687(13) 0.0545(7) Uani 1 1 d . . . . .
H23X H 1.0472 0.6156 0.1616 0.065 Uiso 1 1 calc R U . . .
C24X C 0.8967(3) 0.56343(17) 0.08374(13) 0.0536(6) Uani 1 1 d . . . . .
C25X C 0.7664(3) 0.51440(18) 0.06585(13) 0.0565(7) Uani 1 1 d . . . . .
H25X H 0.7219 0.4994 0.0235 0.068 Uiso 1 1 calc R U . . .
C26X C 0.7007(3) 0.48719(16) 0.10882(11) 0.0496(6) Uani 1 1 d . . . . .
H26X H 0.6103 0.4543 0.0953 0.059 Uiso 1 1 calc R U . . .
C27X C 0.9665(3) 0.5924(2) 0.03738(18) 0.0734(9) Uani 1 1 d . . . . .
H27X H 0.9247 0.5682 -0.0048 0.088 Uiso 1 1 calc R U . . .
C28X C 1.0762(4) 0.6461(3) 0.0487(2) 0.0943(13) Uani 1 1 d . . . . .
H28A H 1.1215 0.6718 0.0903 0.113 Uiso 1 1 calc R U . . .
H28B H 1.1145 0.6612 0.0158 0.113 Uiso 1 1 calc R U . . .
C32X C 0.7031(3) 0.29691(15) 0.16192(12) 0.0454(6) Uani 1 1 d . . . . .
H32X H 0.7932 0.3300 0.1705 0.054 Uiso 1 1 calc R U . . .
C33X C 0.6747(3) 0.21388(16) 0.13290(12) 0.0491(6) Uani 1 1 d . . . . .
H33X H 0.7443 0.1910 0.1216 0.059 Uiso 1 1 calc R U . . .
C34X C 0.5441(3) 0.16360(15) 0.12015(11) 0.0466(6) Uani 1 1 d . . . . .
C35X C 0.4472(3) 0.20169(15) 0.13646(11) 0.0464(6) Uani 1 1 d . . . . .
H35X H 0.3562 0.1702 0.1280 0.056 Uiso 1 1 calc R U . . .
C36X C 0.4828(2) 0.28509(15) 0.16485(11) 0.0437(5) Uani 1 1 d . . . . .
H36X H 0.4144 0.3099 0.1753 0.052 Uiso 1 1 calc R U . . .
C37X C 0.5069(3) 0.07383(16) 0.09128(12) 0.0587(7) Uani 1 1 d . . . . .
H37X H 0.4141 0.0476 0.0750 0.070 Uiso 1 1 calc R U . . .
C38X C 0.5889(5) 0.0275(2) 0.08611(18) 0.0896(12) Uani 1 1 d . . . . .
H38A H 0.6827 0.0510 0.1018 0.108 Uiso 1 1 calc R U . . .
H38B H 0.5555 -0.0301 0.0667 0.108 Uiso 1 1 calc R U . . .
C42X C 0.4630(2) 0.42144(14) 0.31769(11) 0.0419(5) Uani 1 1 d . . . . .
H42X H 0.4380 0.4679 0.3052 0.050 Uiso 1 1 calc R U . . .
C43X C 0.3900(2) 0.38067(15) 0.35338(11) 0.0440(5) Uani 1 1 d . . . . .
H43X H 0.3171 0.3993 0.3652 0.053 Uiso 1 1 calc R U . . .
C44X C 0.4228(2) 0.31180(15) 0.37236(11) 0.0431(5) Uani 1 1 d . . . . .
C45X C 0.5326(3) 0.29046(15) 0.35465(12) 0.0479(6) Uani 1 1 d . . . . .
H45X H 0.5608 0.2450 0.3672 0.057 Uiso 1 1 calc R U . . .
C46X C 0.6014(3) 0.33439(15) 0.31907(12) 0.0453(6) Uani 1 1 d . . . . .
H46X H 0.6765 0.3180 0.3078 0.054 Uiso 1 1 calc R U . . .
C47X C 0.3445(3) 0.26178(17) 0.40768(12) 0.0540(6) Uani 1 1 d . . . . .
H47X H 0.3769 0.2171 0.4193 0.065 Uiso 1 1 calc R U . . .
C48X C 0.2364(3) 0.2721(2) 0.42462(15) 0.0724(9) Uani 1 1 d . . . . .
H48A H 0.1995 0.3158 0.4143 0.087 Uiso 1 1 calc R U . . .
H48B H 0.1939 0.2359 0.4474 0.087 Uiso 1 1 calc R U . . .
S2X1 S 1.0364(6) 0.3793(5) 0.3374(3) 0.0743(14) Uani 0.632(19) 1 d . . P A 1
S2X2 S 1.0528(4) 0.4237(12) 0.3612(7) 0.090(4) Uani 0.368(19) 1 d . . P A 2
Ni1Y Ni 0.85135(3) 0.03776(2) 0.76159(2) 0.03350(8) Uani 1 1 d . . . . .
S1Y S 0.92830(8) -0.05670(5) 0.56017(3) 0.05664(18) Uani 1 1 d . . . . .
S2Y S 0.78599(8) 0.12356(5) 0.96753(3) 0.0615(2) Uani 1 1 d . . . . .
N1Y N 0.8890(2) -0.01270(12) 0.67919(9) 0.0406(4) Uani 1 1 d . . . . .
N2Y N 0.81417(19) 0.08727(12) 0.84576(9) 0.0396(4) Uani 1 1 d . . . . .
N11Y N 1.05605(18) 0.10132(12) 0.79539(8) 0.0375(4) Uani 1 1 d . . . . .
N21Y N 0.88159(18) -0.06790(12) 0.79591(8) 0.0366(4) Uani 1 1 d . . . . .
N31Y N 0.64369(18) -0.02056(12) 0.72735(8) 0.0366(4) Uani 1 1 d . . . . .
N41Y N 0.82472(18) 0.14377(12) 0.72688(8) 0.0364(4) Uani 1 1 d . . . . .
C1Y C 0.9052(2) -0.03182(13) 0.62985(10) 0.0348(5) Uani 1 1 d . . . . .
C2Y C 0.8041(2) 0.10295(14) 0.89655(10) 0.0367(5) Uani 1 1 d . . . . .
C12Y C 1.1539(2) 0.06668(15) 0.78156(11) 0.0431(5) Uani 1 1 d . . . . .
H12Y H 1.1298 0.0105 0.7587 0.052 Uiso 1 1 calc R U . . .
C13Y C 1.2870(2) 0.10901(17) 0.79900(12) 0.0496(6) Uani 1 1 d . . . . .
H13Y H 1.3528 0.0817 0.7888 0.060 Uiso 1 1 calc R U . . .
C14Y C 1.3263(2) 0.19174(17) 0.83157(11) 0.0476(6) Uani 1 1 d . . . . .
C15Y C 1.2251(2) 0.22733(16) 0.84581(11) 0.0462(6) Uani 1 1 d . . . . .
H15Y H 1.2466 0.2838 0.8678 0.055 Uiso 1 1 calc R U . . .
C16Y C 1.0942(2) 0.18073(15) 0.82813(11) 0.0414(5) Uani 1 1 d . . . . .
H16Y H 1.0269 0.2058 0.8396 0.050 Uiso 1 1 calc R U . . .
C17Y C 1.4671(3) 0.2410(2) 0.85078(13) 0.0609(8) Uani 1 1 d . . . . .
H17Y H 1.4851 0.3001 0.8578 0.073 Uiso 1 1 calc R U . . .
C18Y C 1.5690(3) 0.2084(3) 0.85883(15) 0.0794(10) Uani 1 1 d . . . . .
H18C H 1.5541 0.1495 0.8522 0.095 Uiso 1 1 calc R U . . .
H18D H 1.6579 0.2436 0.8713 0.095 Uiso 1 1 calc R U . . .
C22Y C 0.8400(2) -0.14450(15) 0.75937(11) 0.0420(5) Uani 1 1 d . . . . .
H22Y H 0.7944 -0.1506 0.7179 0.050 Uiso 1 1 calc R U . . .
C23Y C 0.8594(3) -0.21487(15) 0.77838(12) 0.0469(6) Uani 1 1 d . . . . .
H23Y H 0.8268 -0.2679 0.7505 0.056 Uiso 1 1 calc R U . . .
C24Y C 0.9269(3) -0.20834(16) 0.83865(12) 0.0475(6) Uani 1 1 d . . . . .
C25Y C 0.9704(3) -0.12878(17) 0.87661(11) 0.0484(6) Uani 1 1 d . . . . .
H25Y H 1.0166 -0.1208 0.9182 0.058 Uiso 1 1 calc R U . . .
C26Y C 0.9465(2) -0.06137(16) 0.85390(10) 0.0430(5) Uani 1 1 d . . . . .
H26Y H 0.9778 -0.0075 0.8808 0.052 Uiso 1 1 calc R U . . .
C27Y C 0.9526(3) -0.2803(2) 0.86314(17) 0.0680(8) Uani 1 1 d . . . . .
H27Y H 0.9979 -0.2689 0.9052 0.082 Uiso 1 1 calc R U . . .
C28Y C 0.9201(4) -0.3563(2) 0.8335(2) 0.0846(11) Uani 1 1 d . . . . .
H28C H 0.8746 -0.3710 0.7912 0.102 Uiso 1 1 calc R U . . .
H28D H 0.9414 -0.3982 0.8537 0.102 Uiso 1 1 calc R U . . .
C32Y C 0.5657(2) -0.05024(15) 0.76371(10) 0.0399(5) Uani 1 1 d . . . . .
H32Y H 0.6073 -0.0492 0.8049 0.048 Uiso 1 1 calc R U . . .
C33Y C 0.4293(2) -0.08205(15) 0.74502(11) 0.0423(5) Uani 1 1 d . . . . .
H33Y H 0.3794 -0.1029 0.7728 0.051 Uiso 1 1 calc R U . . .
C34Y C 0.3635(2) -0.08392(14) 0.68520(11) 0.0391(5) Uani 1 1 d . . . . .
C35Y C 0.4450(2) -0.05435(15) 0.64716(11) 0.0429(5) Uani 1 1 d . . . . .
H35Y H 0.4061 -0.0551 0.6057 0.051 Uiso 1 1 calc R U . . .
C36Y C 0.5814(2) -0.02406(15) 0.66918(10) 0.0426(5) Uani 1 1 d . . . . .
H36Y H 0.6344 -0.0046 0.6419 0.051 Uiso 1 1 calc R U . . .
C37Y C 0.2177(2) -0.11487(17) 0.66280(12) 0.0506(6) Uani 1 1 d . . . . .
H37Y H 0.1795 -0.1006 0.6260 0.061 Uiso 1 1 calc R U . . .
C38Y C 0.1354(3) -0.1601(2) 0.68840(15) 0.0697(9) Uani 1 1 d . . . . .
H38C H 0.1688 -0.1760 0.7252 0.084 Uiso 1 1 calc R U . . .
H38D H 0.0419 -0.1772 0.6703 0.084 Uiso 1 1 calc R U . . .
C42Y C 0.7384(2) 0.18535(15) 0.74537(11) 0.0433(5) Uani 1 1 d . . . . .
H42Y H 0.6805 0.1616 0.7693 0.052 Uiso 1 1 calc R U . . .
C43Y C 0.7289(2) 0.26049(16) 0.73161(12) 0.0460(6) Uani 1 1 d . . . . .
H43Y H 0.6662 0.2873 0.7462 0.055 Uiso 1 1 calc R U . . .
C44Y C 0.8112(2) 0.29716(14) 0.69636(10) 0.0388(5) Uani 1 1 d . . . . .
C45Y C 0.8971(2) 0.25250(14) 0.67540(10) 0.0398(5) Uani 1 1 d . . . . .
H45Y H 0.9532 0.2736 0.6498 0.048 Uiso 1 1 calc R U . . .
C46Y C 0.9016(2) 0.17772(14) 0.69145(10) 0.0393(5) Uani 1 1 d . . . . .
H46Y H 0.9620 0.1489 0.6767 0.047 Uiso 1 1 calc R U . . .
C47Y C 0.8119(3) 0.37905(16) 0.68250(12) 0.0471(6) Uani 1 1 d . . . . .
H47Y H 0.8544 0.3933 0.6505 0.057 Uiso 1 1 calc R U . . .
C48Y C 0.7590(3) 0.43437(19) 0.71038(16) 0.0686(8) Uani 1 1 d . . . . .
H48C H 0.7156 0.4227 0.7426 0.082 Uiso 1 1 calc R U . . .
H48D H 0.7642 0.4861 0.6983 0.082 Uiso 1 1 calc R U . . .
C1A C 0.7858(3) 0.1196(2) 0.51641(12) 0.0606(7) Uani 1 1 d . . . . .
H1A H 0.8538 0.0937 0.5069 0.073 Uiso 1 1 calc R U . . .
C2A C 0.6839(4) 0.0777(2) 0.53801(14) 0.0686(8) Uani 1 1 d . . . . .
H2A H 0.6796 0.0224 0.5432 0.082 Uiso 1 1 calc R U . . .
C3A C 0.5870(4) 0.1161(3) 0.55234(16) 0.0819(10) Uani 1 1 d . . . . .
H3A H 0.5156 0.0866 0.5674 0.098 Uiso 1 1 calc R U . . .
C4A C 0.5906(4) 0.1963(3) 0.54548(15) 0.0787(10) Uani 1 1 d . . . . .
H4A H 0.5228 0.2213 0.5563 0.094 Uiso 1 1 calc R U . . .
C5A C 0.6098(4) 0.3682(3) 0.53378(16) 0.0937(12) Uani 1 1 d . U . . .
H5A H 0.5416 0.3432 0.5526 0.112 Uiso 1 1 calc R U . . .
C6A C 0.6218(6) 0.4478(3) 0.5240(2) 0.1091(15) Uani 1 1 d . U . . .
H6A H 0.5614 0.4781 0.5370 0.131 Uiso 1 1 calc R U . . .
C7A C 0.7207(6) 0.4857(3) 0.4954(2) 0.1138(17) Uani 1 1 d . U . . .
H7A H 0.7239 0.5401 0.4886 0.137 Uiso 1 1 calc R U . . .
C8A C 0.8131(5) 0.4455(2) 0.47718(19) 0.0981(13) Uani 1 1 d . U . . .
H8A H 0.8799 0.4711 0.4579 0.118 Uiso 1 1 calc R U . . .
C9A C 0.8965(4) 0.3214(3) 0.47440(17) 0.0852(11) Uani 1 1 d . . . . .
H9A H 0.9664 0.3475 0.4570 0.102 Uiso 1 1 calc R U . . .
C10A C 0.8926(4) 0.2443(3) 0.48434(16) 0.0768(10) Uani 1 1 d . . . . .
H10A H 0.9610 0.2189 0.4748 0.092 Uiso 1 1 calc R U . . .
C1A1 C 0.7915(3) 0.20085(19) 0.50810(12) 0.0577(7) Uani 1 1 d . . . . .
C4A1 C 0.6922(3) 0.2406(2) 0.52301(12) 0.0620(8) Uani 1 1 d . . . . .
C5A1 C 0.7010(4) 0.3251(2) 0.51519(13) 0.0712(9) Uani 1 1 d . U . . .
C8A1 C 0.8043(4) 0.3638(2) 0.48832(16) 0.0733(9) Uani 1 1 d . U . . .
C1B C 0.4161(3) 0.19659(16) -0.01441(12) 0.0616(7) Uani 1 1 d D U . . .
H1B H 0.4846 0.1709 -0.0232 0.074 Uiso 1 1 calc R U . . .
C2B C 0.4467(4) 0.28308(17) 0.00277(14) 0.0851(11) Uani 1 1 d D U . . .
H2B H 0.5343 0.3165 0.0053 0.102 Uiso 1 1 calc R U . . .
C3B C 0.3455(5) 0.3193(3) 0.01620(19) 0.132(2) Uani 1 1 d D U . . .
H3B H 0.3644 0.3782 0.0294 0.158 Uiso 1 1 calc R U . . .
C4B C 0.2168(5) 0.2698(3) 0.0105(2) 0.158(3) Uani 1 1 d D U . . .
H4B H 0.1479 0.2956 0.0186 0.189 Uiso 1 1 calc R U . . .
C5B C 0.1874(4) 0.1833(3) -0.00685(19) 0.1248(19) Uani 1 1 d D U . . .
H5B H 0.0993 0.1498 -0.0102 0.150 Uiso 1 1 calc R U . . .
C6B C 0.2886(3) 0.1465(2) -0.01915(15) 0.0811(10) Uani 1 1 d D U . . .
H6B H 0.2708 0.0874 -0.0307 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
Ni1X N2X 2.052(2) . ?
Ni1X N1X 2.0636(19) . ?
Ni1X N31X 2.1094(19) . ?
Ni1X N11X 2.1216(19) . ?
Ni1X N21X 2.125(2) . ?
Ni1X N41X 2.130(2) . ?
S1X C1X 1.634(2) . ?
N1X C1X 1.155(3) . ?
N2X C2X 1.129(3) . ?
N11X C16X 1.335(3) . ?
N11X C12X 1.339(3) . ?
N21X C22X 1.340(3) . ?
N21X C26X 1.342(3) . ?
N31X C32X 1.339(3) . ?
N31X C36X 1.342(3) . ?
N41X C42X 1.344(3) . ?
N41X C46X 1.345(3) . ?
C2X S2X1 1.636(3) . ?
C2X S2X2 1.665(5) . ?
C12X C13X 1.374(3) . ?
C12X H12X 0.9500 . ?
C13X C14X 1.388(3) . ?
C13X H13X 0.9500 . ?
C14X C15X 1.388(4) . ?
C14X C17X 1.468(4) . ?
C15X C16X 1.372(3) . ?
C15X H15X 0.9500 . ?
C16X H16X 0.9500 . ?
C17X C18X 1.296(4) . ?
C17X H17X 0.9500 . ?
C18X H18A 0.9500 . ?
C18X H18B 0.9500 . ?
C22X C23X 1.366(4) . ?
C22X H22X 0.9500 . ?
C23X C24X 1.403(4) . ?
C23X H23X 0.9500 . ?
C24X C25X 1.377(4) . ?
C24X C27X 1.469(4) . ?
C25X C26X 1.369(4) . ?
C25X H25X 0.9500 . ?
C26X H26X 0.9500 . ?
C27X C28X 1.247(5) . ?
C27X H27X 0.9500 . ?
C28X H28A 0.9500 . ?
C28X H28B 0.9500 . ?
C32X C33X 1.378(3) . ?
C32X H32X 0.9500 . ?
C33X C34X 1.390(4) . ?
C33X H33X 0.9500 . ?
C34X C35X 1.385(4) . ?
C34X C37X 1.472(3) . ?
C35X C36X 1.375(3) . ?
C35X H35X 0.9500 . ?
C36X H36X 0.9500 . ?
C37X C38X 1.291(5) . ?
C37X H37X 0.9500 . ?
C38X H38A 0.9500 . ?
C38X H38B 0.9500 . ?
C42X C43X 1.372(3) . ?
C42X H42X 0.9500 . ?
C43X C44X 1.396(3) . ?
C43X H43X 0.9500 . ?
C44X C45X 1.382(4) . ?
C44X C47X 1.475(4) . ?
C45X C46X 1.373(4) . ?
C45X H45X 0.9500 . ?
C46X H46X 0.9500 . ?
C47X C48X 1.296(4) . ?
C47X H47X 0.9500 . ?
C48X H48A 0.9500 . ?
C48X H48B 0.9500 . ?
Ni1Y N1Y 2.0475(19) . ?
Ni1Y N2Y 2.0757(19) . ?
Ni1Y N11Y 2.1082(19) . ?
Ni1Y N31Y 2.1184(18) . ?
Ni1Y N21Y 2.1250(19) . ?
Ni1Y N41Y 2.1248(19) . ?
S1Y C1Y 1.630(2) . ?
S2Y C2Y 1.633(2) . ?
N1Y C1Y 1.157(3) . ?
N2Y C2Y 1.159(3) . ?
N11Y C16Y 1.344(3) . ?
N11Y C12Y 1.344(3) . ?
N21Y C22Y 1.336(3) . ?
N21Y C26Y 1.338(3) . ?
N31Y C32Y 1.338(3) . ?
N31Y C36Y 1.345(3) . ?
N41Y C46Y 1.340(3) . ?
N41Y C42Y 1.341(3) . ?
C12Y C13Y 1.368(3) . ?
C12Y H12Y 0.9500 . ?
C13Y C14Y 1.390(4) . ?
C13Y H13Y 0.9500 . ?
C14Y C15Y 1.387(4) . ?
C14Y C17Y 1.469(4) . ?
C15Y C16Y 1.369(3) . ?
C15Y H15Y 0.9500 . ?
C16Y H16Y 0.9500 . ?
C17Y C18Y 1.305(5) . ?
C17Y H17Y 0.9500 . ?
C18Y H18C 0.9500 . ?
C18Y H18D 0.9500 . ?
C22Y C23Y 1.373(3) . ?
C22Y H22Y 0.9500 . ?
C23Y C24Y 1.392(4) . ?
C23Y H23Y 0.9500 . ?
C24Y C25Y 1.388(4) . ?
C24Y C27Y 1.475(4) . ?
C25Y C26Y 1.378(3) . ?
C25Y H25Y 0.9500 . ?
C26Y H26Y 0.9500 . ?
C27Y C28Y 1.276(5) . ?
C27Y H27Y 0.9500 . ?
C28Y H28C 0.9500 . ?
C28Y H28D 0.9500 . ?
C32Y C33Y 1.369(3) . ?
C32Y H32Y 0.9500 . ?
C33Y C34Y 1.396(3) . ?
C33Y H33Y 0.9500 . ?
C34Y C35Y 1.390(3) . ?
C34Y C37Y 1.464(3) . ?
C35Y C36Y 1.374(3) . ?
C35Y H35Y 0.9500 . ?
C36Y H36Y 0.9500 . ?
C37Y C38Y 1.301(4) . ?
C37Y H37Y 0.9500 . ?
C38Y H38C 0.9500 . ?
C38Y H38D 0.9500 . ?
C42Y C43Y 1.375(3) . ?
C42Y H42Y 0.9500 . ?
C43Y C44Y 1.390(3) . ?
C43Y H43Y 0.9500 . ?
C44Y C45Y 1.389(3) . ?
C44Y C47Y 1.466(3) . ?
C45Y C46Y 1.378(3) . ?
C45Y H45Y 0.9500 . ?
C46Y H46Y 0.9500 . ?
C47Y C48Y 1.312(4) . ?
C47Y H47Y 0.9500 . ?
C48Y H48C 0.9500 . ?
C48Y H48D 0.9500 . ?
C1A C2A 1.358(4) . ?
C1A C1A1 1.404(4) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.376(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.379(5) . ?
C3A H3A 0.9500 . ?
C4A C4A1 1.383(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.380(6) . ?
C5A C5A1 1.400(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.408(7) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.379(7) . ?
C7A H7A 0.9500 . ?
C8A C8A1 1.428(5) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.348(5) . ?
C9A C8A1 1.372(5) . ?
C9A H9A 0.9500 . ?
C10A C1A1 1.392(5) . ?
C10A H10A 0.9500 . ?
C1A1 C4A1 1.415(4) . ?
C4A1 C5A1 1.449(5) . ?
C5A1 C8A1 1.421(5) . ?
C1B C6B 1.3864(19) . ?
C1B C2B 1.3879(19) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.3878(19) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.389(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.390(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3872(19) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?

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
N2X Ni1X N1X 178.95(8) . . ?
N2X Ni1X N31X 91.38(8) . . ?
N1X Ni1X N31X 89.50(8) . . ?
N2X Ni1X N11X 90.45(8) . . ?
N1X Ni1X N11X 88.69(8) . . ?
N31X Ni1X N11X 177.19(8) . . ?
N2X Ni1X N21X 88.99(8) . . ?
N1X Ni1X N21X 90.43(8) . . ?
N31X Ni1X N21X 91.39(8) . . ?
N11X Ni1X N21X 90.77(8) . . ?
N2X Ni1X N41X 88.23(8) . . ?
N1X Ni1X N41X 92.39(8) . . ?
N31X Ni1X N41X 86.51(7) . . ?
N11X Ni1X N41X 91.42(7) . . ?
N21X Ni1X N41X 176.47(7) . . ?
C1X N1X Ni1X 160.4(2) . . ?
C2X N2X Ni1X 167.6(2) . . ?
C16X N11X C12X 117.1(2) . . ?
C16X N11X Ni1X 121.95(16) . . ?
C12X N11X Ni1X 120.98(15) . . ?
C22X N21X C26X 117.3(2) . . ?
C22X N21X Ni1X 120.51(17) . . ?
C26X N21X Ni1X 122.10(17) . . ?
C32X N31X C36X 117.0(2) . . ?
C32X N31X Ni1X 122.07(16) . . ?
C36X N31X Ni1X 120.41(16) . . ?
C42X N41X C46X 116.1(2) . . ?
C42X N41X Ni1X 121.52(16) . . ?
C46X N41X Ni1X 122.00(16) . . ?
N1X C1X S1X 178.7(2) . . ?
N2X C2X S2X1 170.6(4) . . ?
N2X C2X S2X2 161.2(8) . . ?
N11X C12X C13X 123.2(2) . . ?
N11X C12X H12X 118.4 . . ?
C13X C12X H12X 118.4 . . ?
C12X C13X C14X 120.0(2) . . ?
C12X C13X H13X 120.0 . . ?
C14X C13X H13X 120.0 . . ?
C15X C14X C13X 116.3(2) . . ?
C15X C14X C17X 121.1(2) . . ?
C13X C14X C17X 122.6(3) . . ?
C16X C15X C14X 120.5(2) . . ?
C16X C15X H15X 119.8 . . ?
C14X C15X H15X 119.8 . . ?
N11X C16X C15X 122.9(2) . . ?
N11X C16X H16X 118.5 . . ?
C15X C16X H16X 118.5 . . ?
C18X C17X C14X 127.0(3) . . ?
C18X C17X H17X 116.5 . . ?
C14X C17X H17X 116.5 . . ?
C17X C18X H18A 120.0 . . ?
C17X C18X H18B 120.0 . . ?
H18A C18X H18B 120.0 . . ?
N21X C22X C23X 123.3(2) . . ?
N21X C22X H22X 118.4 . . ?
C23X C22X H22X 118.4 . . ?
C22X C23X C24X 119.4(3) . . ?
C22X C23X H23X 120.3 . . ?
C24X C23X H23X 120.3 . . ?
C25X C24X C23X 116.9(3) . . ?
C25X C24X C27X 120.1(3) . . ?
C23X C24X C27X 123.0(3) . . ?
C26X C25X C24X 120.4(3) . . ?
C26X C25X H25X 119.8 . . ?
C24X C25X H25X 119.8 . . ?
N21X C26X C25X 122.8(2) . . ?
N21X C26X H26X 118.6 . . ?
C25X C26X H26X 118.6 . . ?
C28X C27X C24X 125.5(4) . . ?
C28X C27X H27X 117.3 . . ?
C24X C27X H27X 117.3 . . ?
C27X C28X H28A 120.0 . . ?
C27X C28X H28B 120.0 . . ?
H28A C28X H28B 120.0 . . ?
N31X C32X C33X 123.0(2) . . ?
N31X C32X H32X 118.5 . . ?
C33X C32X H32X 118.5 . . ?
C32X C33X C34X 119.9(2) . . ?
C32X C33X H33X 120.0 . . ?
C34X C33X H33X 120.0 . . ?
C35X C34X C33X 116.8(2) . . ?
C35X C34X C37X 120.1(3) . . ?
C33X C34X C37X 123.1(3) . . ?
C36X C35X C34X 120.0(2) . . ?
C36X C35X H35X 120.0 . . ?
C34X C35X H35X 120.0 . . ?
N31X C36X C35X 123.2(2) . . ?
N31X C36X H36X 118.4 . . ?
C35X C36X H36X 118.4 . . ?
C38X C37X C34X 125.9(3) . . ?
C38X C37X H37X 117.0 . . ?
C34X C37X H37X 117.0 . . ?
C37X C38X H38A 120.0 . . ?
C37X C38X H38B 120.0 . . ?
H38A C38X H38B 120.0 . . ?
N41X C42X C43X 123.8(2) . . ?
N41X C42X H42X 118.1 . . ?
C43X C42X H42X 118.1 . . ?
C42X C43X C44X 119.9(2) . . ?
C42X C43X H43X 120.0 . . ?
C44X C43X H43X 120.0 . . ?
C45X C44X C43X 116.2(2) . . ?
C45X C44X C47X 120.6(2) . . ?
C43X C44X C47X 123.2(2) . . ?
C46X C45X C44X 120.6(2) . . ?
C46X C45X H45X 119.7 . . ?
C44X C45X H45X 119.7 . . ?
N41X C46X C45X 123.3(2) . . ?
N41X C46X H46X 118.3 . . ?
C45X C46X H46X 118.3 . . ?
C48X C47X C44X 127.2(3) . . ?
C48X C47X H47X 116.4 . . ?
C44X C47X H47X 116.4 . . ?
C47X C48X H48A 120.0 . . ?
C47X C48X H48B 120.0 . . ?
H48A C48X H48B 120.0 . . ?
N1Y Ni1Y N2Y 179.00(8) . . ?
N1Y Ni1Y N11Y 90.78(8) . . ?
N2Y Ni1Y N11Y 89.11(7) . . ?
N1Y Ni1Y N31Y 90.08(8) . . ?
N2Y Ni1Y N31Y 90.08(7) . . ?
N11Y Ni1Y N31Y 177.27(7) . . ?
N1Y Ni1Y N21Y 89.98(7) . . ?
N2Y Ni1Y N21Y 89.03(7) . . ?
N11Y Ni1Y N21Y 91.28(7) . . ?
N31Y Ni1Y N21Y 91.31(7) . . ?
N1Y Ni1Y N41Y 89.41(7) . . ?
N2Y Ni1Y N41Y 91.58(7) . . ?
N11Y Ni1Y N41Y 87.85(7) . . ?
N31Y Ni1Y N41Y 89.57(7) . . ?
N21Y Ni1Y N41Y 178.93(7) . . ?
C1Y N1Y Ni1Y 170.35(19) . . ?
C2Y N2Y Ni1Y 166.59(19) . . ?
C16Y N11Y C12Y 116.9(2) . . ?
C16Y N11Y Ni1Y 121.20(15) . . ?
C12Y N11Y Ni1Y 121.70(16) . . ?
C22Y N21Y C26Y 116.6(2) . . ?
C22Y N21Y Ni1Y 120.97(15) . . ?
C26Y N21Y Ni1Y 122.37(16) . . ?
C32Y N31Y C36Y 116.36(19) . . ?
C32Y N31Y Ni1Y 121.75(14) . . ?
C36Y N31Y Ni1Y 121.71(15) . . ?
C46Y N41Y C42Y 116.5(2) . . ?
C46Y N41Y Ni1Y 122.66(15) . . ?
C42Y N41Y Ni1Y 120.42(15) . . ?
N1Y C1Y S1Y 178.8(2) . . ?
N2Y C2Y S2Y 178.5(2) . . ?
N11Y C12Y C13Y 122.7(2) . . ?
N11Y C12Y H12Y 118.6 . . ?
C13Y C12Y H12Y 118.6 . . ?
C12Y C13Y C14Y 120.4(2) . . ?
C12Y C13Y H13Y 119.8 . . ?
C14Y C13Y H13Y 119.8 . . ?
C15Y C14Y C13Y 116.8(2) . . ?
C15Y C14Y C17Y 120.2(3) . . ?
C13Y C14Y C17Y 123.1(3) . . ?
C16Y C15Y C14Y 119.8(2) . . ?
C16Y C15Y H15Y 120.1 . . ?
C14Y C15Y H15Y 120.1 . . ?
N11Y C16Y C15Y 123.4(2) . . ?
N11Y C16Y H16Y 118.3 . . ?
C15Y C16Y H16Y 118.3 . . ?
C18Y C17Y C14Y 123.9(3) . . ?
C18Y C17Y H17Y 118.1 . . ?
C14Y C17Y H17Y 118.1 . . ?
C17Y C18Y H18C 120.0 . . ?
C17Y C18Y H18D 120.0 . . ?
H18C C18Y H18D 120.0 . . ?
N21Y C22Y C23Y 123.7(2) . . ?
N21Y C22Y H22Y 118.1 . . ?
C23Y C22Y H22Y 118.1 . . ?
C22Y C23Y C24Y 119.8(2) . . ?
C22Y C23Y H23Y 120.1 . . ?
C24Y C23Y H23Y 120.1 . . ?
C25Y C24Y C23Y 116.5(2) . . ?
C25Y C24Y C27Y 119.8(3) . . ?
C23Y C24Y C27Y 123.7(3) . . ?
C26Y C25Y C24Y 120.0(2) . . ?
C26Y C25Y H25Y 120.0 . . ?
C24Y C25Y H25Y 120.0 . . ?
N21Y C26Y C25Y 123.3(2) . . ?
N21Y C26Y H26Y 118.3 . . ?
C25Y C26Y H26Y 118.3 . . ?
C28Y C27Y C24Y 126.6(3) . . ?
C28Y C27Y H27Y 116.7 . . ?
C24Y C27Y H27Y 116.7 . . ?
C27Y C28Y H28C 120.0 . . ?
C27Y C28Y H28D 120.0 . . ?
H28C C28Y H28D 120.0 . . ?
N31Y C32Y C33Y 123.8(2) . . ?
N31Y C32Y H32Y 118.1 . . ?
C33Y C32Y H32Y 118.1 . . ?
C32Y C33Y C34Y 120.2(2) . . ?
C32Y C33Y H33Y 119.9 . . ?
C34Y C33Y H33Y 119.9 . . ?
C35Y C34Y C33Y 115.9(2) . . ?
C35Y C34Y C37Y 121.1(2) . . ?
C33Y C34Y C37Y 123.0(2) . . ?
C36Y C35Y C34Y 120.4(2) . . ?
C36Y C35Y H35Y 119.8 . . ?
C34Y C35Y H35Y 119.8 . . ?
N31Y C36Y C35Y 123.3(2) . . ?
N31Y C36Y H36Y 118.4 . . ?
C35Y C36Y H36Y 118.4 . . ?
C38Y C37Y C34Y 126.3(3) . . ?
C38Y C37Y H37Y 116.9 . . ?
C34Y C37Y H37Y 116.9 . . ?
C37Y C38Y H38C 120.0 . . ?
C37Y C38Y H38D 120.0 . . ?
H38C C38Y H38D 120.0 . . ?
N41Y C42Y C43Y 123.6(2) . . ?
N41Y C42Y H42Y 118.2 . . ?
C43Y C42Y H42Y 118.2 . . ?
C42Y C43Y C44Y 120.0(2) . . ?
C42Y C43Y H43Y 120.0 . . ?
C44Y C43Y H43Y 120.0 . . ?
C45Y C44Y C43Y 116.2(2) . . ?
C45Y C44Y C47Y 120.6(2) . . ?
C43Y C44Y C47Y 123.2(2) . . ?
C46Y C45Y C44Y 120.4(2) . . ?
C46Y C45Y H45Y 119.8 . . ?
C44Y C45Y H45Y 119.8 . . ?
N41Y C46Y C45Y 123.1(2) . . ?
N41Y C46Y H46Y 118.5 . . ?
C45Y C46Y H46Y 118.5 . . ?
C48Y C47Y C44Y 125.7(3) . . ?
C48Y C47Y H47Y 117.2 . . ?
C44Y C47Y H47Y 117.2 . . ?
C47Y C48Y H48C 120.0 . . ?
C47Y C48Y H48D 120.0 . . ?
H48C C48Y H48D 120.0 . . ?
C2A C1A C1A1 120.4(3) . . ?
C2A C1A H1A 119.8 . . ?
C1A1 C1A H1A 119.8 . . ?
C1A C2A C3A 119.3(3) . . ?
C1A C2A H2A 120.4 . . ?
C3A C2A H2A 120.4 . . ?
C2A C3A C4A 121.7(3) . . ?
C2A C3A H3A 119.1 . . ?
C4A C3A H3A 119.1 . . ?
C3A C4A C4A1 120.6(3) . . ?
C3A C4A H4A 119.7 . . ?
C4A1 C4A H4A 119.7 . . ?
C6A C5A C5A1 118.2(5) . . ?
C6A C5A H5A 120.9 . . ?
C5A1 C5A H5A 120.9 . . ?
C5A C6A C7A 122.0(5) . . ?
C5A C6A H6A 119.0 . . ?
C7A C6A H6A 119.0 . . ?
C8A C7A C6A 121.4(4) . . ?
C8A C7A H7A 119.3 . . ?
C6A C7A H7A 119.3 . . ?
C7A C8A C8A1 117.4(5) . . ?
C7A C8A H8A 121.3 . . ?
C8A1 C8A H8A 121.3 . . ?
C10A C9A C8A1 123.0(4) . . ?
C10A C9A H9A 118.5 . . ?
C8A1 C9A H9A 118.5 . . ?
C9A C10A C1A1 122.1(4) . . ?
C9A C10A H10A 119.0 . . ?
C1A1 C10A H10A 119.0 . . ?
C10A C1A1 C1A 121.6(3) . . ?
C10A C1A1 C4A1 118.0(3) . . ?
C1A C1A1 C4A1 120.4(3) . . ?
C4A C4A1 C1A1 117.5(3) . . ?
C4A C4A1 C5A1 122.8(3) . . ?
C1A1 C4A1 C5A1 119.6(3) . . ?
C5A C5A1 C8A1 120.3(4) . . ?
C5A C5A1 C4A1 120.9(4) . . ?
C8A1 C5A1 C4A1 118.8(3) . . ?
C9A C8A1 C5A1 118.4(3) . . ?
C9A C8A1 C8A 120.9(4) . . ?
C5A1 C8A1 C8A 120.7(4) . . ?
C6B C1B C2B 122.1(3) . . ?
C6B C1B H1B 118.9 . . ?
C2B C1B H1B 118.9 . . ?
C3B C2B C1B 118.0(3) . . ?
C3B C2B H2B 121.0 . . ?
C1B C2B H2B 121.0 . . ?
C2B C3B C4B 120.4(4) . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B H3B 119.8 . . ?
C3B C4B C5B 121.0(5) . . ?
C3B C4B H4B 119.5 . . ?
C5B C4B H4B 119.5 . . ?
C6B C5B C4B 118.9(4) . . ?
C6B C5B H5B 120.6 . . ?
C4B C5B H5B 120.6 . . ?
C1B C6B C5B 119.5(4) . . ?
C1B C6B H6B 120.2 . . ?
C5B C6B H6B 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1X N2X C2X S2X2 -111.5(12) . . . . ?
C16X N11X C12X C13X -1.0(4) . . . . ?
Ni1X N11X C12X C13X 178.2(2) . . . . ?
N11X C12X C13X C14X 0.6(4) . . . . ?
C12X C13X C14X C15X -0.2(4) . . . . ?
C12X C13X C14X C17X 179.1(3) . . . . ?
C13X C14X C15X C16X 0.2(4) . . . . ?
C17X C14X C15X C16X -179.2(3) . . . . ?
C12X N11X C16X C15X 0.9(4) . . . . ?
Ni1X N11X C16X C15X -178.2(2) . . . . ?
C14X C15X C16X N11X -0.6(4) . . . . ?
C15X C14X C17X C18X 176.6(4) . . . . ?
C13X C14X C17X C18X -2.8(5) . . . . ?
C26X N21X C22X C23X -0.1(4) . . . . ?
Ni1X N21X C22X C23X 176.1(2) . . . . ?
N21X C22X C23X C24X 0.0(4) . . . . ?
C22X C23X C24X C25X -0.4(4) . . . . ?
C22X C23X C24X C27X -179.4(3) . . . . ?
C23X C24X C25X C26X 0.9(4) . . . . ?
C27X C24X C25X C26X 180.0(3) . . . . ?
C22X N21X C26X C25X 0.7(4) . . . . ?
Ni1X N21X C26X C25X -175.5(2) . . . . ?
C24X C25X C26X N21X -1.1(4) . . . . ?
C25X C24X C27X C28X 169.2(4) . . . . ?
C23X C24X C27X C28X -11.8(5) . . . . ?
C36X N31X C32X C33X -1.0(4) . . . . ?
Ni1X N31X C32X C33X 170.88(19) . . . . ?
N31X C32X C33X C34X -0.6(4) . . . . ?
C32X C33X C34X C35X 1.6(4) . . . . ?
C32X C33X C34X C37X -177.8(2) . . . . ?
C33X C34X C35X C36X -1.1(4) . . . . ?
C37X C34X C35X C36X 178.3(2) . . . . ?
C32X N31X C36X C35X 1.6(4) . . . . ?
Ni1X N31X C36X C35X -170.46(19) . . . . ?
C34X C35X C36X N31X -0.5(4) . . . . ?
C35X C34X C37X C38X -164.1(3) . . . . ?
C33X C34X C37X C38X 15.3(5) . . . . ?
C46X N41X C42X C43X -1.3(3) . . . . ?
Ni1X N41X C42X C43X 171.59(18) . . . . ?
N41X C42X C43X C44X -0.4(4) . . . . ?
C42X C43X C44X C45X 1.8(3) . . . . ?
C42X C43X C44X C47X -176.4(2) . . . . ?
C43X C44X C45X C46X -1.6(3) . . . . ?
C47X C44X C45X C46X 176.6(2) . . . . ?
C42X N41X C46X C45X 1.6(3) . . . . ?
Ni1X N41X C46X C45X -171.30(19) . . . . ?
C44X C45X C46X N41X -0.1(4) . . . . ?
C45X C44X C47X C48X -176.4(3) . . . . ?
C43X C44X C47X C48X 1.7(4) . . . . ?
C16Y N11Y C12Y C13Y -0.5(3) . . . . ?
Ni1Y N11Y C12Y C13Y 174.87(19) . . . . ?
N11Y C12Y C13Y C14Y -1.0(4) . . . . ?
C12Y C13Y C14Y C15Y 1.0(4) . . . . ?
C12Y C13Y C14Y C17Y -179.0(2) . . . . ?
C13Y C14Y C15Y C16Y 0.5(4) . . . . ?
C17Y C14Y C15Y C16Y -179.5(2) . . . . ?
C12Y N11Y C16Y C15Y 2.1(3) . . . . ?
Ni1Y N11Y C16Y C15Y -173.31(19) . . . . ?
C14Y C15Y C16Y N11Y -2.1(4) . . . . ?
C15Y C14Y C17Y C18Y 155.7(3) . . . . ?
C13Y C14Y C17Y C18Y -24.3(4) . . . . ?
C26Y N21Y C22Y C23Y 0.6(3) . . . . ?
Ni1Y N21Y C22Y C23Y 178.38(19) . . . . ?
N21Y C22Y C23Y C24Y -0.6(4) . . . . ?
C22Y C23Y C24Y C25Y 0.4(4) . . . . ?
C22Y C23Y C24Y C27Y -179.9(3) . . . . ?
C23Y C24Y C25Y C26Y -0.3(4) . . . . ?
C27Y C24Y C25Y C26Y -180.0(2) . . . . ?
C22Y N21Y C26Y C25Y -0.4(3) . . . . ?
Ni1Y N21Y C26Y C25Y -178.21(19) . . . . ?
C24Y C25Y C26Y N21Y 0.3(4) . . . . ?
C25Y C24Y C27Y C28Y -179.0(3) . . . . ?
C23Y C24Y C27Y C28Y 1.3(5) . . . . ?
C36Y N31Y C32Y C33Y -0.8(4) . . . . ?
Ni1Y N31Y C32Y C33Y 174.36(19) . . . . ?
N31Y C32Y C33Y C34Y -0.8(4) . . . . ?
C32Y C33Y C34Y C35Y 1.8(3) . . . . ?
C32Y C33Y C34Y C37Y -178.2(2) . . . . ?
C33Y C34Y C35Y C36Y -1.2(3) . . . . ?
C37Y C34Y C35Y C36Y 178.8(2) . . . . ?
C32Y N31Y C36Y C35Y 1.4(4) . . . . ?
Ni1Y N31Y C36Y C35Y -173.75(19) . . . . ?
C34Y C35Y C36Y N31Y -0.4(4) . . . . ?
C35Y C34Y C37Y C38Y 163.9(3) . . . . ?
C33Y C34Y C37Y C38Y -16.1(4) . . . . ?
C46Y N41Y C42Y C43Y -2.2(3) . . . . ?
Ni1Y N41Y C42Y C43Y 170.90(19) . . . . ?
N41Y C42Y C43Y C44Y 0.4(4) . . . . ?
C42Y C43Y C44Y C45Y 1.9(3) . . . . ?
C42Y C43Y C44Y C47Y -176.7(2) . . . . ?
C43Y C44Y C45Y C46Y -2.3(3) . . . . ?
C47Y C44Y C45Y C46Y 176.3(2) . . . . ?
C42Y N41Y C46Y C45Y 1.7(3) . . . . ?
Ni1Y N41Y C46Y C45Y -171.23(17) . . . . ?
C44Y C45Y C46Y N41Y 0.6(4) . . . . ?
C45Y C44Y C47Y C48Y -163.9(3) . . . . ?
C43Y C44Y C47Y C48Y 14.6(4) . . . . ?
C1A1 C1A C2A C3A -0.7(5) . . . . ?
C1A C2A C3A C4A -0.1(5) . . . . ?
C2A C3A C4A C4A1 0.8(5) . . . . ?
C5A1 C5A C6A C7A 0.9(5) . . . . ?
C5A C6A C7A C8A -1.7(6) . . . . ?
C6A C7A C8A C8A1 0.1(6) . . . . ?
C8A1 C9A C10A C1A1 1.8(6) . . . . ?
C9A C10A C1A1 C1A 177.9(3) . . . . ?
C9A C10A C1A1 C4A1 -1.2(5) . . . . ?
C2A C1A C1A1 C10A -178.1(3) . . . . ?
C2A C1A C1A1 C4A1 1.0(4) . . . . ?
C3A C4A C4A1 C1A1 -0.5(5) . . . . ?
C3A C4A C4A1 C5A1 -179.7(3) . . . . ?
C10A C1A1 C4A1 C4A 178.8(3) . . . . ?
C1A C1A1 C4A1 C4A -0.3(4) . . . . ?
C10A C1A1 C4A1 C5A1 -2.0(4) . . . . ?
C1A C1A1 C4A1 C5A1 178.9(2) . . . . ?
C6A C5A C5A1 C8A1 1.4(4) . . . . ?
C6A C5A C5A1 C4A1 -178.8(3) . . . . ?
C4A C4A1 C5A1 C5A 3.9(4) . . . . ?
C1A1 C4A1 C5A1 C5A -175.3(3) . . . . ?
C4A C4A1 C5A1 C8A1 -176.3(3) . . . . ?
C1A1 C4A1 C5A1 C8A1 4.6(4) . . . . ?
C10A C9A C8A1 C5A1 0.8(5) . . . . ?
C10A C9A C8A1 C8A 179.7(3) . . . . ?
C5A C5A1 C8A1 C9A 175.9(3) . . . . ?
C4A1 C5A1 C8A1 C9A -4.0(4) . . . . ?
C5A C5A1 C8A1 C8A -3.0(4) . . . . ?
C4A1 C5A1 C8A1 C8A 177.2(3) . . . . ?
C7A C8A C8A1 C9A -176.7(3) . . . . ?
C7A C8A C8A1 C5A1 2.2(5) . . . . ?
C6B C1B C2B C3B 0.8(5) . . . . ?
C1B C2B C3B C4B -2.0(6) . . . . ?
C2B C3B C4B C5B 2.0(8) . . . . ?
C3B C4B C5B C6B -0.7(7) . . . . ?
C2B C1B C6B C5B 0.4(5) . . . . ?
C4B C5B C6B C1B -0.5(6) . . . . ?

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_H3Phe
_database_code_depnum_ccdc_archive 'CCDC 1431486'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tetrakisvinylpyridine bisisothiocycanato nickel(II) phenanthrene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 N6 Ni1 S2, 0.625(C14 H10)'
_chemical_formula_sum            'C38.75 H34.25 N6 Ni S2'
_chemical_formula_weight         706.80

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.3117(8)
_cell_length_b                   16.8992(14)
_cell_length_c                   22.3886(17)
_cell_angle_alpha                81.874(2)
_cell_angle_beta                 83.128(2)
_cell_angle_gamma                76.0070(10)
_cell_volume                     3732.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    39815
_cell_measurement_theta_min      2.043
_cell_measurement_theta_max      27.094

_exptl_crystal_description       triclinic
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1475
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.666
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39815
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16209
_reflns_number_gt                8644
_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 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          'Refined as a 2-component inversion twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0955P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16209
_refine_ls_number_parameters     968
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1808
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.015
_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
C1A C 0.2199(5) 0.1126(3) 0.51761(19) 0.0657(11) Uani 1 1 d . . . . .
H1A H 0.1485 0.0912 0.5084 0.079 Uiso 1 1 calc R U . . .
C2A C 0.3323(5) 0.0607(3) 0.5393(2) 0.0782(14) Uani 1 1 d . . . . .
H2A H 0.3398 0.0030 0.5448 0.094 Uiso 1 1 calc R U . . .
C3A C 0.4353(5) 0.0928(3) 0.5532(2) 0.0855(15) Uani 1 1 d . . . . .
H3A H 0.5138 0.0565 0.5677 0.103 Uiso 1 1 calc R U . . .
C4A C 0.4262(5) 0.1759(3) 0.5466(2) 0.0788(14) Uani 1 1 d . . . . .
H4A H 0.4967 0.1965 0.5577 0.095 Uiso 1 1 calc R U . . .
C5A C 0.3958(5) 0.3566(4) 0.5307(2) 0.0862(15) Uani 1 1 d . . . . .
H5A H 0.4715 0.3240 0.5499 0.103 Uiso 1 1 calc R U . . .
C6A C 0.3790(7) 0.4396(4) 0.5200(3) 0.1011(18) Uani 1 1 d . . . . .
H6A H 0.4430 0.4640 0.5330 0.121 Uiso 1 1 calc R U . . .
C7A C 0.2728(7) 0.4896(3) 0.4911(3) 0.1007(19) Uani 1 1 d . . . . .
H7A H 0.2665 0.5470 0.4828 0.121 Uiso 1 1 calc R U . . .
C8A C 0.1766(6) 0.4559(3) 0.4744(2) 0.0872(15) Uani 1 1 d . . . . .
H8A H 0.1029 0.4898 0.4545 0.105 Uiso 1 1 calc R U . . .
C9A C 0.0893(5) 0.3309(3) 0.4738(2) 0.0754(13) Uani 1 1 d . . . . .
H9A H 0.0120 0.3644 0.4562 0.090 Uiso 1 1 calc R U . . .
C10A C 0.0983(5) 0.2527(3) 0.4839(2) 0.0750(13) Uani 1 1 d . . . . .
H10A H 0.0273 0.2312 0.4743 0.090 Uiso 1 1 calc R U . . .
C1A1 C 0.2102(4) 0.1981(3) 0.50888(19) 0.0626(11) Uani 1 1 d . . . . .
C4A1 C 0.3140(5) 0.2301(3) 0.52357(19) 0.0644(11) Uani 1 1 d . . . . .
C5A1 C 0.3005(5) 0.3197(3) 0.5133(2) 0.0678(12) Uani 1 1 d . . . . .
C8A1 C 0.1874(5) 0.3695(3) 0.4872(2) 0.0670(12) Uani 1 1 d . . . . .
C1B C 0.5228(12) 0.6048(9) 0.0250(7) 0.059(4) Uiso 0.25 1 d D U P A -1
H1B H 0.4802 0.6572 0.0372 0.071 Uiso 0.25 1 calc R U P A -1
C2B C 0.4416(15) 0.5580(7) 0.0100(7) 0.054(4) Uiso 0.25 1 d D U P A -1
H2B H 0.3466 0.5752 0.0158 0.065 Uiso 0.25 1 calc R U P A -1
C3B C 0.5020(14) 0.4853(9) -0.0136(8) 0.064(5) Uiso 0.25 1 d D U P A -1
H3B H 0.4512 0.4545 -0.0296 0.077 Uiso 0.25 1 calc R U P A -1
C4B C 0.6353(12) 0.4602(8) -0.0128(7) 0.047(3) Uiso 0.25 1 d D U P A -1
H4B H 0.6745 0.4063 -0.0228 0.057 Uiso 0.25 1 calc R U P A -1
C5B C 0.9408(12) 0.4086(8) -0.0230(7) 0.050(4) Uiso 0.25 1 d D U P A -1
H5B H 0.8948 0.3701 -0.0323 0.060 Uiso 0.25 1 calc R U P A -1
C6B C 1.0709(12) 0.3897(8) -0.0295(6) 0.038(3) Uiso 0.25 1 d D U P A -1
H6B H 1.1155 0.3424 -0.0485 0.045 Uiso 0.25 1 calc R U P A -1
C7B C 1.1451(15) 0.4355(7) -0.0101(7) 0.054(4) Uiso 0.25 1 d D U P A -1
H7B H 1.2399 0.4170 -0.0110 0.064 Uiso 0.25 1 calc R U P A -1
C8B C 1.0801(12) 0.5104(7) 0.0113(6) 0.036(3) Uiso 0.25 1 d D U P A -1
H8B H 1.1291 0.5450 0.0241 0.044 Uiso 0.25 1 calc R U P A -1
C9B C 0.8707(13) 0.6076(8) 0.0344(6) 0.034(3) Uiso 0.25 1 d D U P A -1
H9B H 0.9205 0.6441 0.0437 0.041 Uiso 0.25 1 calc R U P A -1
C10B C 0.7517(11) 0.6268(7) 0.0410(5) 0.031(3) Uiso 0.25 1 d D U P A -1
H10B H 0.7125 0.6756 0.0593 0.037 Uiso 0.25 1 calc R U P A -1
C1B1 C 0.6607(11) 0.5819(7) 0.0236(6) 0.037(3) Uiso 0.25 1 d D U P A -1
C4B1 C 0.7236(13) 0.5055(7) 0.0014(7) 0.049(3) Uiso 0.25 1 d D U P A -1
C5B1 C 0.8639(12) 0.4818(6) -0.0033(5) 0.025(3) Uiso 0.25 1 d D U P A -1
C8B1 C 0.9421(11) 0.5317(8) 0.0130(7) 0.045(3) Uiso 0.25 1 d D U P A -1
Ni1X Ni 0.24400(5) 0.58136(3) 0.23341(2) 0.05050(16) Uani 1 1 d . . . . .
N1X N 0.4150(3) 0.61618(18) 0.19253(15) 0.0568(8) Uani 1 1 d D . . . .
N2X N 0.0768(4) 0.5485(2) 0.27742(16) 0.0591(9) Uani 1 1 d . . . . .
N11X N 0.2184(4) 0.67795(18) 0.28920(15) 0.0598(9) Uani 1 1 d . . . . .
N21X N 0.1224(3) 0.66704(18) 0.17040(15) 0.0568(8) Uani 1 1 d . . . . .
N31X N 0.2777(3) 0.48507(16) 0.17843(14) 0.0473(7) Uani 1 1 d . . . . .
N41X N 0.3576(3) 0.49471(17) 0.29788(14) 0.0498(7) Uani 1 1 d . . . . .
C2X C 0.0002(4) 0.5215(2) 0.3105(2) 0.0581(11) Uani 1 1 d D . . . .
C12X C 0.2356(5) 0.7521(2) 0.2652(2) 0.0747(13) Uani 1 1 d . . . . .
H12X H 0.2536 0.7623 0.2225 0.090 Uiso 1 1 calc R U . . .
C13X C 0.2282(5) 0.8148(2) 0.3002(2) 0.0672(12) Uani 1 1 d . . . . .
H13X H 0.2419 0.8665 0.2814 0.081 Uiso 1 1 calc R U . . .
C14X C 0.2013(4) 0.8026(2) 0.3620(2) 0.0605(11) Uani 1 1 d . . . . .
C15X C 0.1813(4) 0.7253(3) 0.3862(2) 0.0647(11) Uani 1 1 d . . . . .
H15X H 0.1618 0.7134 0.4287 0.078 Uiso 1 1 calc R U . . .
C16X C 0.1901(4) 0.6660(2) 0.34851(19) 0.0593(10) Uani 1 1 d . . . . .
H16X H 0.1750 0.6141 0.3660 0.071 Uiso 1 1 calc R U . . .
C17X C 0.1897(5) 0.8666(3) 0.4020(2) 0.0799(14) Uani 1 1 d . . . . .
H17X H 0.1679 0.8525 0.4440 0.096 Uiso 1 1 calc R U . . .
C18X C 0.2066(6) 0.9407(3) 0.3854(3) 0.0920(16) Uani 1 1 d . . . . .
H18A H 0.2286 0.9577 0.3439 0.110 Uiso 1 1 calc R U . . .
H18B H 0.1970 0.9777 0.4147 0.110 Uiso 1 1 calc R U . . .
C22X C 0.1734(5) 0.7008(3) 0.1179(2) 0.0773(14) Uani 1 1 d . . . . .
H22X H 0.2660 0.6817 0.1059 0.093 Uiso 1 1 calc R U . . .
C23X C 0.0979(5) 0.7624(3) 0.0801(2) 0.0816(15) Uani 1 1 d . . . . .
H23X H 0.1393 0.7847 0.0435 0.098 Uiso 1 1 calc R U . . .
C24X C -0.0373(5) 0.7915(2) 0.0954(2) 0.0653(12) Uani 1 1 d . . . . .
C25X C -0.0894(5) 0.7553(3) 0.1478(2) 0.0725(13) Uani 1 1 d . . . . .
H25X H -0.1825 0.7722 0.1598 0.087 Uiso 1 1 calc R U . . .
C26X C -0.0081(4) 0.6934(2) 0.1847(2) 0.0629(11) Uani 1 1 d . . . . .
H26X H -0.0481 0.6697 0.2211 0.075 Uiso 1 1 calc R U . . .
C27X C -0.1239(6) 0.8578(3) 0.0580(2) 0.0921(17) Uani 1 1 d . . . . .
H27X H -0.2173 0.8690 0.0703 0.111 Uiso 1 1 calc R U . . .
C28X C -0.0864(7) 0.9013(3) 0.0113(3) 0.119(2) Uani 1 1 d . . . . .
H28A H 0.0059 0.8925 -0.0029 0.142 Uiso 1 1 calc R U . . .
H28B H -0.1507 0.9426 -0.0095 0.142 Uiso 1 1 calc R U . . .
C32X C 0.1778(4) 0.4544(2) 0.16556(18) 0.0558(10) Uani 1 1 d . . . . .
H32X H 0.0883 0.4821 0.1767 0.067 Uiso 1 1 calc R U . . .
C33X C 0.1974(4) 0.3848(2) 0.13702(18) 0.0588(10) Uani 1 1 d . . . . .
H33X H 0.1225 0.3659 0.1288 0.071 Uiso 1 1 calc R U . . .
C34X C 0.3261(4) 0.3425(2) 0.12031(18) 0.0566(10) Uani 1 1 d . . . . .
C35X C 0.4297(4) 0.3751(2) 0.13266(19) 0.0614(11) Uani 1 1 d . . . . .
H35X H 0.5200 0.3492 0.1211 0.074 Uiso 1 1 calc R U . . .
C36X C 0.4026(4) 0.4453(2) 0.16171(18) 0.0552(10) Uani 1 1 d . . . . .
H36X H 0.4756 0.4659 0.1701 0.066 Uiso 1 1 calc R U . . .
C37X C 0.3557(6) 0.2664(3) 0.0904(2) 0.0772(14) Uani 1 1 d . . . . .
H37X H 0.4461 0.2467 0.0751 0.093 Uiso 1 1 calc R U . . .
C38X C 0.2703(7) 0.2240(3) 0.0830(3) 0.106(2) Uani 1 1 d . . . . .
H38A H 0.1787 0.2411 0.0975 0.127 Uiso 1 1 calc R U . . .
H38B H 0.2996 0.1758 0.0631 0.127 Uiso 1 1 calc R U . . .
C42X C 0.4667(4) 0.5090(2) 0.31790(18) 0.0532(10) Uani 1 1 d . . . . .
H42X H 0.4871 0.5611 0.3057 0.064 Uiso 1 1 calc R U . . .
C43X C 0.5498(4) 0.4530(2) 0.35471(18) 0.0520(9) Uani 1 1 d . . . . .
H43X H 0.6244 0.4671 0.3680 0.062 Uiso 1 1 calc R U . . .
C44X C 0.5252(4) 0.3751(2) 0.37277(17) 0.0518(9) Uani 1 1 d . . . . .
C45X C 0.4100(4) 0.3616(2) 0.35342(18) 0.0562(10) Uani 1 1 d . . . . .
H45X H 0.3860 0.3105 0.3657 0.067 Uiso 1 1 calc R U . . .
C46X C 0.3305(4) 0.4210(2) 0.31702(18) 0.0534(10) Uani 1 1 d . . . . .
H46X H 0.2526 0.4095 0.3047 0.064 Uiso 1 1 calc R U . . .
C47X C 0.6155(4) 0.3093(2) 0.40841(19) 0.0604(11) Uani 1 1 d . . . . .
H47X H 0.5868 0.2596 0.4204 0.072 Uiso 1 1 calc R U . . .
C48X C 0.7313(5) 0.3123(3) 0.4252(2) 0.0774(13) Uani 1 1 d . . . . .
H48A H 0.7645 0.3606 0.4143 0.093 Uiso 1 1 calc R U . . .
H48B H 0.7821 0.2662 0.4483 0.093 Uiso 1 1 calc R U . . .
S1X1 S 0.5074(8) 0.7549(4) 0.1514(4) 0.0567(12) Uani 0.3333 1 d D U P B 1
S2X1 S -0.1145(15) 0.4866(10) 0.3570(8) 0.087(9) Uani 0.3333 1 d D U P C 1
C1X1 C 0.447(2) 0.6764(10) 0.1809(10) 0.041(4) Uani 0.3333 1 d D U P B 1
S1X2 S 0.5831(11) 0.7025(6) 0.1088(5) 0.083(2) Uani 0.3333 1 d D U P B 2
S2X2 S -0.1109(16) 0.5042(11) 0.3683(7) 0.064(3) Uani 0.3333 1 d D U P C 2
C1X2 C 0.492(4) 0.648(2) 0.158(2) 0.056(8) Uani 0.3333 1 d D U P B 2
S1X3 S 0.5560(13) 0.7314(5) 0.1315(5) 0.124(7) Uani 0.3333 1 d D U P B 3
S2X3 S -0.0909(16) 0.4595(8) 0.3450(11) 0.104(5) Uani 0.3333 1 d D U P C 3
C1X3 C 0.476(5) 0.661(2) 0.165(2) 0.059(9) Uani 0.3333 1 d D U P B 3
Ni1Y Ni 0.21097(5) 0.91656(3) 0.76062(2) 0.04673(15) Uani 1 1 d . . . . .
S1Y S 0.09739(13) 0.91214(7) 0.55845(5) 0.0687(3) Uani 1 1 d . . . . .
N1Y N 0.1504(3) 0.91124(17) 0.67742(15) 0.0508(8) Uani 1 1 d . . . . .
N2Y N 0.2720(3) 0.91857(18) 0.84471(16) 0.0546(8) Uani 1 1 d . . . . .
N11Y N 0.0090(3) 0.96099(17) 0.79466(14) 0.0521(8) Uani 1 1 d . . . . .
N21Y N 0.1949(3) 0.79339(17) 0.78798(14) 0.0487(7) Uani 1 1 d . . . . .
N31Y N 0.4155(3) 0.87318(17) 0.72715(14) 0.0495(7) Uani 1 1 d . . . . .
N41Y N 0.2315(3) 1.03800(16) 0.73390(14) 0.0469(7) Uani 1 1 d . . . . .
C1Y C 0.1284(4) 0.91118(19) 0.62816(18) 0.0446(8) Uani 1 1 d . . . . .
C2Y C 0.2896(4) 0.9014(2) 0.89553(19) 0.0508(9) Uani 1 1 d . . . . .
C12Y C -0.0907(4) 0.9304(2) 0.78111(19) 0.0605(11) Uani 1 1 d . . . . .
H12Y H -0.0707 0.8923 0.7521 0.073 Uiso 1 1 calc R U . . .
C13Y C -0.2197(4) 0.9509(3) 0.8067(2) 0.0670(12) Uani 1 1 d . . . . .
H13Y H -0.2865 0.9277 0.7950 0.080 Uiso 1 1 calc R U . . .
C14Y C -0.2529(5) 1.0050(3) 0.8493(2) 0.0748(14) Uani 1 1 d D . . . .
C15Y C -0.1511(5) 1.0392(3) 0.8616(2) 0.0726(13) Uani 1 1 d . . . . .
H15Y H -0.1700 1.0790 0.8893 0.087 Uiso 1 1 calc R U . . .
C16Y C -0.0241(4) 1.0163(2) 0.83461(18) 0.0596(10) Uani 1 1 d . . . . .
H16Y H 0.0435 1.0405 0.8445 0.072 Uiso 1 1 calc R U . . .
C17Z C -0.3793(11) 1.0399(7) 0.8873(7) 0.065(4) Uani 0.476(15) 1 d D U P D 2
H17Z H -0.3903 1.0880 0.9066 0.078 Uiso 0.476(15) 1 calc R U P D 2
C18Z C -0.4718(12) 0.9985(7) 0.8913(6) 0.069(4) Uani 0.476(15) 1 d D U P D 2
H18C H -0.4563 0.9507 0.8712 0.083 Uiso 0.476(15) 1 calc R U P D 2
H18D H -0.5549 1.0160 0.9144 0.083 Uiso 0.476(15) 1 calc R U P D 2
C22Y C 0.2320(4) 0.7371(2) 0.74809(19) 0.0547(10) Uani 1 1 d . . . . .
H22Y H 0.2599 0.7549 0.7075 0.066 Uiso 1 1 calc R U . . .
C23Y C 0.2315(4) 0.6558(2) 0.7632(2) 0.0576(10) Uani 1 1 d . . . . .
H23Y H 0.2584 0.6190 0.7333 0.069 Uiso 1 1 calc R U . . .
C24Y C 0.1924(4) 0.6274(2) 0.8214(2) 0.0614(11) Uani 1 1 d . . . . .
C25Y C 0.1526(5) 0.6850(3) 0.8620(2) 0.0706(12) Uani 1 1 d . . . . .
H25Y H 0.1234 0.6685 0.9027 0.085 Uiso 1 1 calc R U . . .
C26Y C 0.1547(4) 0.7656(2) 0.84410(18) 0.0586(10) Uani 1 1 d . . . . .
H26Y H 0.1261 0.8036 0.8732 0.070 Uiso 1 1 calc R U . . .
C27Y C 0.1932(5) 0.5396(3) 0.8408(3) 0.0850(15) Uani 1 1 d . . . . .
H27Y H 0.1740 0.5247 0.8829 0.102 Uiso 1 1 calc R U . . .
C28Y C 0.2175(5) 0.4811(3) 0.8062(3) 0.0923(17) Uani 1 1 d . . . . .
H28C H 0.2372 0.4928 0.7638 0.111 Uiso 1 1 calc R U . . .
H28D H 0.2154 0.4267 0.8234 0.111 Uiso 1 1 calc R U . . .
C32Y C 0.5052(4) 0.8215(2) 0.76161(18) 0.0521(9) Uani 1 1 d . . . . .
H32Y H 0.4745 0.8012 0.8012 0.063 Uiso 1 1 calc R U . . .
C33Y C 0.6383(4) 0.7967(2) 0.74288(19) 0.0577(10) Uani 1 1 d . . . . .
H33Y H 0.6973 0.7598 0.7692 0.069 Uiso 1 1 calc R U . . .
C34Y C 0.6878(4) 0.8255(2) 0.68510(18) 0.0514(9) Uani 1 1 d . . . . .
C35Y C 0.5944(4) 0.8779(2) 0.64926(18) 0.0540(10) Uani 1 1 d . . . . .
H35Y H 0.6222 0.8989 0.6094 0.065 Uiso 1 1 calc R U . . .
C36Y C 0.4615(4) 0.8997(2) 0.67128(18) 0.0536(10) Uani 1 1 d . . . . .
H36Y H 0.3997 0.9353 0.6456 0.064 Uiso 1 1 calc R U . . .
C37Y C 0.8289(4) 0.8021(3) 0.6622(2) 0.0674(12) Uani 1 1 d . . . . .
H37Y H 0.8570 0.8340 0.6268 0.081 Uiso 1 1 calc R U . . .
C38Y C 0.9204(5) 0.7414(3) 0.6857(2) 0.0864(15) Uani 1 1 d . . . . .
H38C H 0.8972 0.7077 0.7211 0.104 Uiso 1 1 calc R U . . .
H38D H 1.0099 0.7311 0.6673 0.104 Uiso 1 1 calc R U . . .
C42Y C 0.3269(4) 1.0664(2) 0.75391(18) 0.0526(9) Uani 1 1 d . . . . .
H42Y H 0.3853 1.0303 0.7808 0.063 Uiso 1 1 calc R U . . .
C43Y C 0.3451(4) 1.1449(2) 0.73774(19) 0.0552(10) Uani 1 1 d . . . . .
H43Y H 0.4151 1.1619 0.7527 0.066 Uiso 1 1 calc R U . . .
C44Y C 0.2588(4) 1.1991(2) 0.69894(18) 0.0521(9) Uani 1 1 d . . . . .
C45Y C 0.1608(4) 1.1698(2) 0.67774(18) 0.0522(9) Uani 1 1 d . . . . .
H45Y H 0.1010 1.2045 0.6508 0.063 Uiso 1 1 calc R U . . .
C46Y C 0.1504(4) 1.0897(2) 0.69604(17) 0.0497(9) Uani 1 1 d . . . . .
H46Y H 0.0826 1.0706 0.6810 0.060 Uiso 1 1 calc R U . . .
S2Y1 S 0.3252(17) 0.8826(14) 0.9662(3) 0.094(3) Uani 0.66(5) 1 d . . P E 1
S2Y2 S 0.3005(16) 0.8629(9) 0.9653(7) 0.077(3) Uani 0.34(5) 1 d . . P E 2
C17Y C -0.3953(11) 1.0079(8) 0.8776(6) 0.071(4) Uani 0.524(15) 1 d D U P D 1
H17Y H -0.4428 0.9705 0.8677 0.085 Uiso 0.524(15) 1 calc R U P D 1
C18Y C -0.4531(14) 1.0608(9) 0.9152(7) 0.126(6) Uani 0.524(15) 1 d D U P D 1
H18E H -0.4062 1.0983 0.9253 0.152 Uiso 0.524(15) 1 calc R U P D 1
H18F H -0.5421 1.0618 0.9325 0.152 Uiso 0.524(15) 1 calc R U P D 1
C48Y C 0.3466(7) 1.3219(3) 0.7009(3) 0.128(3) Uani 1 1 d . U . . .
H48C H 0.4071 1.2930 0.7297 0.153 Uiso 1 1 calc R U . . .
H48D H 0.3445 1.3778 0.6867 0.153 Uiso 1 1 calc R U . . .
C47Y C 0.2672(5) 1.2851(2) 0.6812(2) 0.0702(12) Uani 1 1 d . U . . .
H47Y H 0.2085 1.3165 0.6525 0.084 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
C1A C2A 1.368(6) . ?
C1A C1A1 1.410(6) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.388(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.372(7) . ?
C3A H3A 0.9500 . ?
C4A C4A1 1.393(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.360(7) . ?
C5A C5A1 1.402(7) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.379(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.366(8) . ?
C7A H7A 0.9500 . ?
C8A C8A1 1.428(6) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.292(6) . ?
C9A C8A1 1.409(6) . ?
C9A H9A 0.9500 . ?
C10A C1A1 1.410(6) . ?
C10A H10A 0.9500 . ?
C1A1 C4A1 1.400(6) . ?
C4A1 C5A1 1.475(6) . ?
C5A1 C8A1 1.400(6) . ?
C1B C1B1 1.378(12) . ?
C1B C2B 1.380(13) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.383(13) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.338(13) . ?
C3B H3B 0.9500 . ?
C4B C4B1 1.411(12) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.298(12) . ?
C5B C5B1 1.396(12) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.353(12) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.403(12) . ?
C7B H7B 0.9500 . ?
C8B C8B1 1.378(12) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.187(13) . ?
C9B C8B1 1.432(18) . ?
C9B H9B 0.9500 . ?
C10B C1B1 1.458(16) . ?
C10B H10B 0.9500 . ?
C1B1 C4B1 1.426(12) . ?
C4B1 C5B1 1.399(18) . ?
C5B1 C8B1 1.407(12) . ?
Ni1X N2X 2.038(4) . ?
Ni1X N1X 2.063(4) . ?
Ni1X N31X 2.115(3) . ?
Ni1X N41X 2.140(3) . ?
Ni1X N11X 2.141(3) . ?
Ni1X N21X 2.151(3) . ?
N1X C1X1 1.134(13) . ?
N1X C1X3 1.168(12) . ?
N1X C1X2 1.208(12) . ?
N2X C2X 1.148(5) . ?
N11X C16X 1.322(5) . ?
N11X C12X 1.336(5) . ?
N21X C26X 1.326(5) . ?
N21X C22X 1.339(5) . ?
N31X C32X 1.336(5) . ?
N31X C36X 1.338(5) . ?
N41X C46X 1.343(4) . ?
N41X C42X 1.344(5) . ?
C2X S2X3 1.629(12) . ?
C2X S2X1 1.644(12) . ?
C2X S2X2 1.666(10) . ?
C12X C13X 1.388(5) . ?
C12X H12X 0.9500 . ?
C13X C14X 1.375(6) . ?
C13X H13X 0.9500 . ?
C14X C15X 1.396(6) . ?
C14X C17X 1.474(6) . ?
C15X C16X 1.379(5) . ?
C15X H15X 0.9500 . ?
C16X H16X 0.9500 . ?
C17X C18X 1.302(7) . ?
C17X H17X 0.9500 . ?
C18X H18A 0.9500 . ?
C18X H18B 0.9500 . ?
C22X C23X 1.386(6) . ?
C22X H22X 0.9500 . ?
C23X C24X 1.380(6) . ?
C23X H23X 0.9500 . ?
C24X C25X 1.357(6) . ?
C24X C27X 1.478(6) . ?
C25X C26X 1.405(6) . ?
C25X H25X 0.9500 . ?
C26X H26X 0.9500 . ?
C27X C28X 1.267(8) . ?
C27X H27X 0.9500 . ?
C28X H28A 0.9500 . ?
C28X H28B 0.9500 . ?
C32X C33X 1.378(5) . ?
C32X H32X 0.9500 . ?
C33X C34X 1.382(6) . ?
C33X H33X 0.9500 . ?
C34X C35X 1.386(6) . ?
C34X C37X 1.484(5) . ?
C35X C36X 1.386(5) . ?
C35X H35X 0.9500 . ?
C36X H36X 0.9500 . ?
C37X C38X 1.300(7) . ?
C37X H37X 0.9500 . ?
C38X H38A 0.9500 . ?
C38X H38B 0.9500 . ?
C42X C43X 1.366(5) . ?
C42X H42X 0.9500 . ?
C43X C44X 1.396(5) . ?
C43X H43X 0.9500 . ?
C44X C45X 1.390(5) . ?
C44X C47X 1.472(5) . ?
C45X C46X 1.368(5) . ?
C45X H45X 0.9500 . ?
C46X H46X 0.9500 . ?
C47X C48X 1.308(6) . ?
C47X H47X 0.9500 . ?
C48X H48A 0.9500 . ?
C48X H48B 0.9500 . ?
S1X1 C1X1 1.622(12) . ?
S1X2 C1X2 1.682(12) . ?
S1X3 C1X3 1.649(13) . ?
Ni1Y N1Y 2.055(3) . ?
Ni1Y N2Y 2.062(4) . ?
Ni1Y N41Y 2.109(3) . ?
Ni1Y N11Y 2.123(3) . ?
Ni1Y N21Y 2.125(3) . ?
Ni1Y N31Y 2.140(3) . ?
S1Y C1Y 1.627(4) . ?
N1Y C1Y 1.152(4) . ?
N2Y C2Y 1.159(5) . ?
N11Y C12Y 1.339(5) . ?
N11Y C16Y 1.341(5) . ?
N21Y C26Y 1.332(5) . ?
N21Y C22Y 1.353(5) . ?
N31Y C36Y 1.339(5) . ?
N31Y C32Y 1.342(4) . ?
N41Y C46Y 1.337(4) . ?
N41Y C42Y 1.339(5) . ?
C2Y S2Y2 1.611(15) . ?
C2Y S2Y1 1.636(9) . ?
C12Y C13Y 1.367(6) . ?
C12Y H12Y 0.9500 . ?
C13Y C14Y 1.370(6) . ?
C13Y H13Y 0.9500 . ?
C14Y C15Y 1.385(7) . ?
C14Y C17Z 1.508(11) . ?
C14Y C17Y 1.520(11) . ?
C15Y C16Y 1.365(6) . ?
C15Y H15Y 0.9500 . ?
C16Y H16Y 0.9500 . ?
C17Z C18Z 1.302(12) . ?
C17Z H17Z 0.9500 . ?
C18Z H18C 0.9500 . ?
C18Z H18D 0.9500 . ?
C22Y C23Y 1.368(5) . ?
C22Y H22Y 0.9500 . ?
C23Y C24Y 1.371(6) . ?
C23Y H23Y 0.9500 . ?
C24Y C25Y 1.382(6) . ?
C24Y C27Y 1.483(6) . ?
C25Y C26Y 1.370(5) . ?
C25Y H25Y 0.9500 . ?
C26Y H26Y 0.9500 . ?
C27Y C28Y 1.300(7) . ?
C27Y H27Y 0.9500 . ?
C28Y H28C 0.9500 . ?
C28Y H28D 0.9500 . ?
C32Y C33Y 1.367(5) . ?
C32Y H32Y 0.9500 . ?
C33Y C34Y 1.398(5) . ?
C33Y H33Y 0.9500 . ?
C34Y C35Y 1.388(5) . ?
C34Y C37Y 1.462(6) . ?
C35Y C36Y 1.379(5) . ?
C35Y H35Y 0.9500 . ?
C36Y H36Y 0.9500 . ?
C37Y C38Y 1.311(6) . ?
C37Y H37Y 0.9500 . ?
C38Y H38C 0.9500 . ?
C38Y H38D 0.9500 . ?
C42Y C43Y 1.377(5) . ?
C42Y H42Y 0.9500 . ?
C43Y C44Y 1.397(5) . ?
C43Y H43Y 0.9500 . ?
C44Y C45Y 1.384(5) . ?
C44Y C47Y 1.472(5) . ?
C45Y C46Y 1.384(5) . ?
C45Y H45Y 0.9500 . ?
C46Y H46Y 0.9500 . ?
C17Y C18Y 1.303(13) . ?
C17Y H17Y 0.9500 . ?
C18Y H18E 0.9500 . ?
C18Y H18F 0.9500 . ?
C48Y C47Y 1.288(6) . ?
C48Y H48C 0.9500 . ?
C48Y H48D 0.9500 . ?
C47Y H47Y 0.9500 . ?

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
C2A C1A C1A1 119.9(5) . . ?
C2A C1A H1A 120.1 . . ?
C1A1 C1A H1A 120.1 . . ?
C1A C2A C3A 119.6(5) . . ?
C1A C2A H2A 120.2 . . ?
C3A C2A H2A 120.2 . . ?
C4A C3A C2A 121.4(5) . . ?
C4A C3A H3A 119.3 . . ?
C2A C3A H3A 119.3 . . ?
C3A C4A C4A1 120.3(5) . . ?
C3A C4A H4A 119.9 . . ?
C4A1 C4A H4A 119.9 . . ?
C6A C5A C5A1 119.4(6) . . ?
C6A C5A H5A 120.3 . . ?
C5A1 C5A H5A 120.3 . . ?
C5A C6A C7A 122.6(6) . . ?
C5A C6A H6A 118.7 . . ?
C7A C6A H6A 118.7 . . ?
C8A C7A C6A 119.5(5) . . ?
C8A C7A H7A 120.2 . . ?
C6A C7A H7A 120.2 . . ?
C7A C8A C8A1 119.6(5) . . ?
C7A C8A H8A 120.2 . . ?
C8A1 C8A H8A 120.2 . . ?
C10A C9A C8A1 123.8(4) . . ?
C10A C9A H9A 118.1 . . ?
C8A1 C9A H9A 118.1 . . ?
C9A C10A C1A1 122.1(5) . . ?
C9A C10A H10A 119.0 . . ?
C1A1 C10A H10A 118.9 . . ?
C4A1 C1A1 C10A 118.7(4) . . ?
C4A1 C1A1 C1A 120.2(4) . . ?
C10A C1A1 C1A 121.1(4) . . ?
C4A C4A1 C1A1 118.6(4) . . ?
C4A C4A1 C5A1 122.8(4) . . ?
C1A1 C4A1 C5A1 118.5(4) . . ?
C8A1 C5A1 C5A 119.1(5) . . ?
C8A1 C5A1 C4A1 119.1(4) . . ?
C5A C5A1 C4A1 121.8(5) . . ?
C5A1 C8A1 C9A 117.7(4) . . ?
C5A1 C8A1 C8A 119.5(5) . . ?
C9A C8A1 C8A 122.8(5) . . ?
C1B1 C1B C2B 125.4(14) . . ?
C1B1 C1B H1B 117.3 . . ?
C2B C1B H1B 117.3 . . ?
C1B C2B C3B 118.2(14) . . ?
C1B C2B H2B 120.9 . . ?
C3B C2B H2B 120.9 . . ?
C4B C3B C2B 116.9(13) . . ?
C4B C3B H3B 121.6 . . ?
C2B C3B H3B 121.6 . . ?
C3B C4B C4B1 126.9(13) . . ?
C3B C4B H4B 116.6 . . ?
C4B1 C4B H4B 116.6 . . ?
C6B C5B C5B1 124.3(13) . . ?
C6B C5B H5B 117.8 . . ?
C5B1 C5B H5B 117.8 . . ?
C5B C6B C7B 122.0(13) . . ?
C5B C6B H6B 119.0 . . ?
C7B C6B H6B 119.0 . . ?
C6B C7B C8B 119.1(14) . . ?
C6B C7B H7B 120.5 . . ?
C8B C7B H7B 120.5 . . ?
C8B1 C8B C7B 117.1(15) . . ?
C8B1 C8B H8B 121.5 . . ?
C7B C8B H8B 121.5 . . ?
C10B C9B C8B1 122.7(13) . . ?
C10B C9B H9B 118.7 . . ?
C8B1 C9B H9B 118.7 . . ?
C9B C10B C1B1 125.5(12) . . ?
C9B C10B H10B 117.3 . . ?
C1B1 C10B H10B 117.3 . . ?
C1B C1B1 C4B1 116.6(11) . . ?
C1B C1B1 C10B 128.1(11) . . ?
C4B1 C1B1 C10B 115.3(10) . . ?
C5B1 C4B1 C4B 126.4(10) . . ?
C5B1 C4B1 C1B1 118.3(10) . . ?
C4B C4B1 C1B1 115.3(11) . . ?
C5B C5B1 C4B1 125.5(10) . . ?
C5B C5B1 C8B1 113.0(12) . . ?
C4B1 C5B1 C8B1 121.4(10) . . ?
C8B C8B1 C5B1 124.0(14) . . ?
C8B C8B1 C9B 119.4(11) . . ?
C5B1 C8B1 C9B 116.6(11) . . ?
N2X Ni1X N1X 177.37(13) . . ?
N2X Ni1X N31X 91.47(13) . . ?
N1X Ni1X N31X 90.69(12) . . ?
N2X Ni1X N41X 87.47(13) . . ?
N1X Ni1X N41X 91.15(12) . . ?
N31X Ni1X N41X 86.97(11) . . ?
N2X Ni1X N11X 90.35(14) . . ?
N1X Ni1X N11X 87.45(14) . . ?
N31X Ni1X N11X 177.70(13) . . ?
N41X Ni1X N11X 91.70(11) . . ?
N2X Ni1X N21X 90.16(13) . . ?
N1X Ni1X N21X 91.22(13) . . ?
N31X Ni1X N21X 93.04(11) . . ?
N41X Ni1X N21X 177.63(13) . . ?
N11X Ni1X N21X 88.36(12) . . ?
C1X1 N1X Ni1X 135.4(11) . . ?
C1X3 N1X Ni1X 155(2) . . ?
C1X2 N1X Ni1X 163(3) . . ?
C2X N2X Ni1X 166.3(3) . . ?
C16X N11X C12X 117.6(3) . . ?
C16X N11X Ni1X 121.7(3) . . ?
C12X N11X Ni1X 120.6(3) . . ?
C26X N21X C22X 116.6(4) . . ?
C26X N21X Ni1X 120.1(3) . . ?
C22X N21X Ni1X 123.0(3) . . ?
C32X N31X C36X 116.9(3) . . ?
C32X N31X Ni1X 122.0(2) . . ?
C36X N31X Ni1X 120.5(3) . . ?
C46X N41X C42X 116.3(3) . . ?
C46X N41X Ni1X 122.2(3) . . ?
C42X N41X Ni1X 121.3(2) . . ?
N2X C2X S2X3 162.2(8) . . ?
N2X C2X S2X1 177.5(7) . . ?
N2X C2X S2X2 164.2(8) . . ?
N11X C12X C13X 122.4(4) . . ?
N11X C12X H12X 118.8 . . ?
C13X C12X H12X 118.8 . . ?
C14X C13X C12X 120.5(4) . . ?
C14X C13X H13X 119.8 . . ?
C12X C13X H13X 119.8 . . ?
C13X C14X C15X 116.3(4) . . ?
C13X C14X C17X 123.5(4) . . ?
C15X C14X C17X 120.1(4) . . ?
C16X C15X C14X 119.9(4) . . ?
C16X C15X H15X 120.0 . . ?
C14X C15X H15X 120.0 . . ?
N11X C16X C15X 123.2(4) . . ?
N11X C16X H16X 118.4 . . ?
C15X C16X H16X 118.4 . . ?
C18X C17X C14X 126.2(5) . . ?
C18X C17X H17X 116.9 . . ?
C14X C17X H17X 116.9 . . ?
C17X C18X H18A 120.0 . . ?
C17X C18X H18B 120.0 . . ?
H18A C18X H18B 120.0 . . ?
N21X C22X C23X 123.3(4) . . ?
N21X C22X H22X 118.3 . . ?
C23X C22X H22X 118.3 . . ?
C24X C23X C22X 120.2(5) . . ?
C24X C23X H23X 119.9 . . ?
C22X C23X H23X 119.9 . . ?
C25X C24X C23X 116.2(4) . . ?
C25X C24X C27X 120.4(4) . . ?
C23X C24X C27X 123.4(5) . . ?
C24X C25X C26X 121.2(4) . . ?
C24X C25X H25X 119.4 . . ?
C26X C25X H25X 119.4 . . ?
N21X C26X C25X 122.3(4) . . ?
N21X C26X H26X 118.8 . . ?
C25X C26X H26X 118.8 . . ?
C28X C27X C24X 126.8(6) . . ?
C28X C27X H27X 116.6 . . ?
C24X C27X H27X 116.6 . . ?
C27X C28X H28A 120.0 . . ?
C27X C28X H28B 120.0 . . ?
H28A C28X H28B 120.0 . . ?
N31X C32X C33X 123.6(4) . . ?
N31X C32X H32X 118.2 . . ?
C33X C32X H32X 118.2 . . ?
C32X C33X C34X 120.0(4) . . ?
C32X C33X H33X 120.0 . . ?
C34X C33X H33X 120.0 . . ?
C33X C34X C35X 116.4(4) . . ?
C33X C34X C37X 123.3(4) . . ?
C35X C34X C37X 120.3(4) . . ?
C34X C35X C36X 120.5(4) . . ?
C34X C35X H35X 119.7 . . ?
C36X C35X H35X 119.7 . . ?
N31X C36X C35X 122.5(4) . . ?
N31X C36X H36X 118.7 . . ?
C35X C36X H36X 118.7 . . ?
C38X C37X C34X 126.5(5) . . ?
C38X C37X H37X 116.7 . . ?
C34X C37X H37X 116.7 . . ?
C37X C38X H38A 120.0 . . ?
C37X C38X H38B 120.0 . . ?
H38A C38X H38B 120.0 . . ?
N41X C42X C43X 123.8(3) . . ?
N41X C42X H42X 118.1 . . ?
C43X C42X H42X 118.1 . . ?
C42X C43X C44X 120.1(4) . . ?
C42X C43X H43X 119.9 . . ?
C44X C43X H43X 119.9 . . ?
C45X C44X C43X 115.7(3) . . ?
C45X C44X C47X 120.9(3) . . ?
C43X C44X C47X 123.4(4) . . ?
C46X C45X C44X 121.0(3) . . ?
C46X C45X H45X 119.5 . . ?
C44X C45X H45X 119.5 . . ?
N41X C46X C45X 123.0(4) . . ?
N41X C46X H46X 118.5 . . ?
C45X C46X H46X 118.5 . . ?
C48X C47X C44X 126.6(4) . . ?
C48X C47X H47X 116.7 . . ?
C44X C47X H47X 116.7 . . ?
C47X C48X H48A 120.0 . . ?
C47X C48X H48B 120.0 . . ?
H48A C48X H48B 120.0 . . ?
N1X C1X1 S1X1 168.2(16) . . ?
N1X C1X2 S1X2 172(4) . . ?
N1X C1X3 S1X3 174(4) . . ?
N1Y Ni1Y N2Y 178.45(12) . . ?
N1Y Ni1Y N41Y 90.69(11) . . ?
N2Y Ni1Y N41Y 90.84(12) . . ?
N1Y Ni1Y N11Y 90.71(12) . . ?
N2Y Ni1Y N11Y 89.51(13) . . ?
N41Y Ni1Y N11Y 90.32(11) . . ?
N1Y Ni1Y N21Y 90.01(12) . . ?
N2Y Ni1Y N21Y 88.46(12) . . ?
N41Y Ni1Y N21Y 178.71(12) . . ?
N11Y Ni1Y N21Y 90.76(11) . . ?
N1Y Ni1Y N31Y 90.04(12) . . ?
N2Y Ni1Y N31Y 89.77(12) . . ?
N41Y Ni1Y N31Y 89.06(11) . . ?
N11Y Ni1Y N31Y 179.04(12) . . ?
N21Y Ni1Y N31Y 89.85(11) . . ?
C1Y N1Y Ni1Y 172.7(3) . . ?
C2Y N2Y Ni1Y 161.0(3) . . ?
C12Y N11Y C16Y 116.3(4) . . ?
C12Y N11Y Ni1Y 121.6(3) . . ?
C16Y N11Y Ni1Y 121.9(3) . . ?
C26Y N21Y C22Y 116.0(3) . . ?
C26Y N21Y Ni1Y 123.8(3) . . ?
C22Y N21Y Ni1Y 120.1(2) . . ?
C36Y N31Y C32Y 116.7(3) . . ?
C36Y N31Y Ni1Y 121.0(2) . . ?
C32Y N31Y Ni1Y 122.1(3) . . ?
C46Y N41Y C42Y 117.2(3) . . ?
C46Y N41Y Ni1Y 121.5(2) . . ?
C42Y N41Y Ni1Y 121.3(2) . . ?
N1Y C1Y S1Y 179.4(3) . . ?
N2Y C2Y S2Y2 168.7(7) . . ?
N2Y C2Y S2Y1 174.5(12) . . ?
N11Y C12Y C13Y 123.7(4) . . ?
N11Y C12Y H12Y 118.2 . . ?
C13Y C12Y H12Y 118.2 . . ?
C12Y C13Y C14Y 120.2(4) . . ?
C12Y C13Y H13Y 119.9 . . ?
C14Y C13Y H13Y 119.9 . . ?
C13Y C14Y C15Y 116.2(4) . . ?
C13Y C14Y C17Z 135.2(7) . . ?
C15Y C14Y C17Z 108.6(6) . . ?
C13Y C14Y C17Y 110.2(7) . . ?
C15Y C14Y C17Y 133.3(7) . . ?
C16Y C15Y C14Y 120.9(4) . . ?
C16Y C15Y H15Y 119.5 . . ?
C14Y C15Y H15Y 119.5 . . ?
N11Y C16Y C15Y 122.6(4) . . ?
N11Y C16Y H16Y 118.7 . . ?
C15Y C16Y H16Y 118.7 . . ?
C18Z C17Z C14Y 114.2(11) . . ?
C18Z C17Z H17Z 122.9 . . ?
C14Y C17Z H17Z 122.9 . . ?
C17Z C18Z H18C 120.0 . . ?
C17Z C18Z H18D 120.0 . . ?
H18C C18Z H18D 120.0 . . ?
N21Y C22Y C23Y 123.4(4) . . ?
N21Y C22Y H22Y 118.3 . . ?
C23Y C22Y H22Y 118.3 . . ?
C22Y C23Y C24Y 120.3(4) . . ?
C22Y C23Y H23Y 119.9 . . ?
C24Y C23Y H23Y 119.9 . . ?
C23Y C24Y C25Y 116.4(4) . . ?
C23Y C24Y C27Y 122.6(4) . . ?
C25Y C24Y C27Y 121.0(4) . . ?
C26Y C25Y C24Y 120.7(4) . . ?
C26Y C25Y H25Y 119.6 . . ?
C24Y C25Y H25Y 119.6 . . ?
N21Y C26Y C25Y 123.2(4) . . ?
N21Y C26Y H26Y 118.4 . . ?
C25Y C26Y H26Y 118.4 . . ?
C28Y C27Y C24Y 126.8(5) . . ?
C28Y C27Y H27Y 116.6 . . ?
C24Y C27Y H27Y 116.6 . . ?
C27Y C28Y H28C 120.0 . . ?
C27Y C28Y H28D 120.0 . . ?
H28C C28Y H28D 120.0 . . ?
N31Y C32Y C33Y 123.6(4) . . ?
N31Y C32Y H32Y 118.2 . . ?
C33Y C32Y H32Y 118.2 . . ?
C32Y C33Y C34Y 120.1(4) . . ?
C32Y C33Y H33Y 120.0 . . ?
C34Y C33Y H33Y 120.0 . . ?
C35Y C34Y C33Y 116.2(4) . . ?
C35Y C34Y C37Y 120.7(4) . . ?
C33Y C34Y C37Y 123.1(4) . . ?
C36Y C35Y C34Y 120.3(4) . . ?
C36Y C35Y H35Y 119.9 . . ?
C34Y C35Y H35Y 119.9 . . ?
N31Y C36Y C35Y 123.1(4) . . ?
N31Y C36Y H36Y 118.5 . . ?
C35Y C36Y H36Y 118.5 . . ?
C38Y C37Y C34Y 126.3(5) . . ?
C38Y C37Y H37Y 116.8 . . ?
C34Y C37Y H37Y 116.8 . . ?
C37Y C38Y H38C 120.0 . . ?
C37Y C38Y H38D 120.0 . . ?
H38C C38Y H38D 120.0 . . ?
N41Y C42Y C43Y 123.7(3) . . ?
N41Y C42Y H42Y 118.1 . . ?
C43Y C42Y H42Y 118.1 . . ?
C42Y C43Y C44Y 118.9(4) . . ?
C42Y C43Y H43Y 120.6 . . ?
C44Y C43Y H43Y 120.6 . . ?
C45Y C44Y C43Y 117.6(3) . . ?
C45Y C44Y C47Y 119.7(4) . . ?
C43Y C44Y C47Y 122.7(4) . . ?
C46Y C45Y C44Y 119.6(3) . . ?
C46Y C45Y H45Y 120.2 . . ?
C44Y C45Y H45Y 120.2 . . ?
N41Y C46Y C45Y 123.0(4) . . ?
N41Y C46Y H46Y 118.5 . . ?
C45Y C46Y H46Y 118.5 . . ?
C18Y C17Y C14Y 121.0(14) . . ?
C18Y C17Y H17Y 119.5 . . ?
C14Y C17Y H17Y 119.5 . . ?
C17Y C18Y H18E 120.0 . . ?
C17Y C18Y H18F 120.0 . . ?
H18E C18Y H18F 120.0 . . ?
C47Y C48Y H48C 120.0 . . ?
C47Y C48Y H48D 120.0 . . ?
H48C C48Y H48D 120.0 . . ?
C48Y C47Y C44Y 126.2(5) . . ?
C48Y C47Y H47Y 116.9 . . ?
C44Y C47Y H47Y 116.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A1 C1A C2A C3A 0.8(7) . . . . ?
C1A C2A C3A C4A 1.0(8) . . . . ?
C2A C3A C4A C4A1 -2.1(8) . . . . ?
C5A1 C5A C6A C7A -1.6(9) . . . . ?
C5A C6A C7A C8A 2.8(9) . . . . ?
C6A C7A C8A C8A1 0.0(9) . . . . ?
C8A1 C9A C10A C1A1 -1.0(8) . . . . ?
C9A C10A C1A1 C4A1 0.6(7) . . . . ?
C9A C10A C1A1 C1A -177.8(5) . . . . ?
C2A C1A C1A1 C4A1 -1.4(6) . . . . ?
C2A C1A C1A1 C10A 177.0(4) . . . . ?
C3A C4A C4A1 C1A1 1.5(7) . . . . ?
C3A C4A C4A1 C5A1 -177.7(4) . . . . ?
C10A C1A1 C4A1 C4A -178.1(4) . . . . ?
C1A C1A1 C4A1 C4A 0.3(6) . . . . ?
C10A C1A1 C4A1 C5A1 1.1(6) . . . . ?
C1A C1A1 C4A1 C5A1 179.5(4) . . . . ?
C6A C5A C5A1 C8A1 -2.3(7) . . . . ?
C6A C5A C5A1 C4A1 179.7(4) . . . . ?
C4A C4A1 C5A1 C8A1 176.8(4) . . . . ?
C1A1 C4A1 C5A1 C8A1 -2.4(6) . . . . ?
C4A C4A1 C5A1 C5A -5.2(7) . . . . ?
C1A1 C4A1 C5A1 C5A 175.6(4) . . . . ?
C5A C5A1 C8A1 C9A -176.0(4) . . . . ?
C4A1 C5A1 C8A1 C9A 2.1(6) . . . . ?
C5A C5A1 C8A1 C8A 4.9(7) . . . . ?
C4A1 C5A1 C8A1 C8A -177.1(4) . . . . ?
C10A C9A C8A1 C5A1 -0.4(7) . . . . ?
C10A C9A C8A1 C8A 178.7(5) . . . . ?
C7A C8A C8A1 C5A1 -3.8(7) . . . . ?
C7A C8A C8A1 C9A 177.2(5) . . . . ?
C1B1 C1B C2B C3B -6(3) . . . . ?
C1B C2B C3B C4B 9(3) . . . . ?
C2B C3B C4B C4B1 -10(3) . . . . ?
C5B1 C5B C6B C7B 9(2) . . . . ?
C5B C6B C7B C8B -7(2) . . . . ?
C6B C7B C8B C8B1 2(2) . . . . ?
C8B1 C9B C10B C1B1 -6(2) . . . . ?
C2B C1B C1B1 C4B1 4(2) . . . . ?
C2B C1B C1B1 C10B -177.3(15) . . . . ?
C9B C10B C1B1 C1B -173.4(15) . . . . ?
C9B C10B C1B1 C4B1 5(2) . . . . ?
C3B C4B C4B1 C5B1 -173.6(16) . . . . ?
C3B C4B C4B1 C1B1 8(2) . . . . ?
C1B C1B1 C4B1 C5B1 177.1(13) . . . . ?
C10B C1B1 C4B1 C5B1 -1.8(19) . . . . ?
C1B C1B1 C4B1 C4B -4(2) . . . . ?
C10B C1B1 C4B1 C4B 177.2(12) . . . . ?
C6B C5B C5B1 C4B1 176.9(15) . . . . ?
C6B C5B C5B1 C8B1 -4(2) . . . . ?
C4B C4B1 C5B1 C5B 0(2) . . . . ?
C1B1 C4B1 C5B1 C5B 178.8(13) . . . . ?
C4B C4B1 C5B1 C8B1 -179.1(14) . . . . ?
C1B1 C4B1 C5B1 C8B1 0(2) . . . . ?
C7B C8B C8B1 C5B1 2(2) . . . . ?
C7B C8B C8B1 C9B -179.9(13) . . . . ?
C5B C5B1 C8B1 C8B -1(2) . . . . ?
C4B1 C5B1 C8B1 C8B 177.7(13) . . . . ?
C5B C5B1 C8B1 C9B -179.3(12) . . . . ?
C4B1 C5B1 C8B1 C9B 0(2) . . . . ?
C10B C9B C8B1 C8B -174.5(14) . . . . ?
C10B C9B C8B1 C5B1 3(2) . . . . ?
Ni1X N2X C2X S2X3 -85(3) . . . . ?
Ni1X N2X C2X S2X2 82(3) . . . . ?
C16X N11X C12X C13X 1.7(7) . . . . ?
Ni1X N11X C12X C13X -175.9(3) . . . . ?
N11X C12X C13X C14X -0.5(7) . . . . ?
C12X C13X C14X C15X -0.5(7) . . . . ?
C12X C13X C14X C17X -179.0(4) . . . . ?
C13X C14X C15X C16X 0.4(6) . . . . ?
C17X C14X C15X C16X 178.9(4) . . . . ?
C12X N11X C16X C15X -1.8(6) . . . . ?
Ni1X N11X C16X C15X 175.8(3) . . . . ?
C14X C15X C16X N11X 0.8(7) . . . . ?
C13X C14X C17X C18X -2.0(8) . . . . ?
C15X C14X C17X C18X 179.6(5) . . . . ?
C26X N21X C22X C23X 2.2(7) . . . . ?
Ni1X N21X C22X C23X -173.0(4) . . . . ?
N21X C22X C23X C24X -0.7(8) . . . . ?
C22X C23X C24X C25X -1.2(7) . . . . ?
C22X C23X C24X C27X 179.0(5) . . . . ?
C23X C24X C25X C26X 1.6(7) . . . . ?
C27X C24X C25X C26X -178.6(4) . . . . ?
C22X N21X C26X C25X -1.8(6) . . . . ?
Ni1X N21X C26X C25X 173.5(3) . . . . ?
C24X C25X C26X N21X -0.1(7) . . . . ?
C25X C24X C27X C28X 173.4(6) . . . . ?
C23X C24X C27X C28X -6.8(9) . . . . ?
C36X N31X C32X C33X 0.6(6) . . . . ?
Ni1X N31X C32X C33X -170.8(3) . . . . ?
N31X C32X C33X C34X 0.3(6) . . . . ?
C32X C33X C34X C35X -1.4(6) . . . . ?
C32X C33X C34X C37X 179.0(4) . . . . ?
C33X C34X C35X C36X 1.6(6) . . . . ?
C37X C34X C35X C36X -178.7(4) . . . . ?
C32X N31X C36X C35X -0.4(5) . . . . ?
Ni1X N31X C36X C35X 171.2(3) . . . . ?
C34X C35X C36X N31X -0.8(6) . . . . ?
C33X C34X C37X C38X -9.5(7) . . . . ?
C35X C34X C37X C38X 170.9(5) . . . . ?
C46X N41X C42X C43X 1.3(6) . . . . ?
Ni1X N41X C42X C43X -173.9(3) . . . . ?
N41X C42X C43X C44X 1.3(6) . . . . ?
C42X C43X C44X C45X -3.1(6) . . . . ?
C42X C43X C44X C47X 175.1(4) . . . . ?
C43X C44X C45X C46X 2.5(6) . . . . ?
C47X C44X C45X C46X -175.7(4) . . . . ?
C42X N41X C46X C45X -1.9(6) . . . . ?
Ni1X N41X C46X C45X 173.2(3) . . . . ?
C44X C45X C46X N41X 0.0(6) . . . . ?
C45X C44X C47X C48X 174.4(4) . . . . ?
C43X C44X C47X C48X -3.7(7) . . . . ?
Ni1X N1X C1X1 S1X1 -139(11) . . . . ?
Ni1Y N2Y C2Y S2Y2 3(4) . . . . ?
C16Y N11Y C12Y C13Y -1.8(6) . . . . ?
Ni1Y N11Y C12Y C13Y 173.1(3) . . . . ?
N11Y C12Y C13Y C14Y -0.7(7) . . . . ?
C12Y C13Y C14Y C15Y 3.0(6) . . . . ?
C12Y C13Y C14Y C17Z -178.4(9) . . . . ?
C12Y C13Y C14Y C17Y -171.4(6) . . . . ?
C13Y C14Y C15Y C16Y -3.0(6) . . . . ?
C17Z C14Y C15Y C16Y 178.0(7) . . . . ?
C17Y C14Y C15Y C16Y 169.8(8) . . . . ?
C12Y N11Y C16Y C15Y 1.8(6) . . . . ?
Ni1Y N11Y C16Y C15Y -173.1(3) . . . . ?
C14Y C15Y C16Y N11Y 0.7(7) . . . . ?
C13Y C14Y C17Z C18Z 17.7(18) . . . . ?
C15Y C14Y C17Z C18Z -163.7(11) . . . . ?
C26Y N21Y C22Y C23Y -1.0(6) . . . . ?
Ni1Y N21Y C22Y C23Y 176.3(3) . . . . ?
N21Y C22Y C23Y C24Y -0.2(6) . . . . ?
C22Y C23Y C24Y C25Y 1.1(6) . . . . ?
C22Y C23Y C24Y C27Y -178.4(4) . . . . ?
C23Y C24Y C25Y C26Y -0.8(7) . . . . ?
C27Y C24Y C25Y C26Y 178.6(4) . . . . ?
C22Y N21Y C26Y C25Y 1.3(6) . . . . ?
Ni1Y N21Y C26Y C25Y -175.9(3) . . . . ?
C24Y C25Y C26Y N21Y -0.4(7) . . . . ?
C23Y C24Y C27Y C28Y -6.8(8) . . . . ?
C25Y C24Y C27Y C28Y 173.8(5) . . . . ?
C36Y N31Y C32Y C33Y 1.1(5) . . . . ?
Ni1Y N31Y C32Y C33Y -175.8(3) . . . . ?
N31Y C32Y C33Y C34Y 0.3(6) . . . . ?
C32Y C33Y C34Y C35Y -1.1(5) . . . . ?
C32Y C33Y C34Y C37Y 179.5(4) . . . . ?
C33Y C34Y C35Y C36Y 0.7(5) . . . . ?
C37Y C34Y C35Y C36Y -179.9(4) . . . . ?
C32Y N31Y C36Y C35Y -1.5(5) . . . . ?
Ni1Y N31Y C36Y C35Y 175.4(3) . . . . ?
C34Y C35Y C36Y N31Y 0.6(6) . . . . ?
C35Y C34Y C37Y C38Y -165.0(5) . . . . ?
C33Y C34Y C37Y C38Y 14.3(7) . . . . ?
C46Y N41Y C42Y C43Y 0.1(6) . . . . ?
Ni1Y N41Y C42Y C43Y 179.7(3) . . . . ?
N41Y C42Y C43Y C44Y 0.9(6) . . . . ?
C42Y C43Y C44Y C45Y -1.4(6) . . . . ?
C42Y C43Y C44Y C47Y 177.5(4) . . . . ?
C43Y C44Y C45Y C46Y 1.0(6) . . . . ?
C47Y C44Y C45Y C46Y -177.9(4) . . . . ?
C42Y N41Y C46Y C45Y -0.6(5) . . . . ?
Ni1Y N41Y C46Y C45Y 179.8(3) . . . . ?
C44Y C45Y C46Y N41Y 0.0(6) . . . . ?
C13Y C14Y C17Y C18Y -173.5(11) . . . . ?
C15Y C14Y C17Y C18Y 13.4(17) . . . . ?
C45Y C44Y C47Y C48Y 174.7(6) . . . . ?
C43Y C44Y C47Y C48Y -4.1(8) . . . . ?

_refine_diff_density_max         0.688
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.065

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

data_H3Ant
_database_code_depnum_ccdc_archive 'CCDC 1431487'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tetrakisvinylpyridine bisisothiocyanato nickel(II) anthracene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H28 N6 Ni S2), 0.875(C8)'
_chemical_formula_sum            'C67 H56 N12 Ni2 S4'
_chemical_formula_weight         1275.03

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.1289(4)
_cell_length_b                   16.4770(9)
_cell_length_c                   20.6537(10)
_cell_angle_alpha                100.430(2)
_cell_angle_beta                 97.129(3)
_cell_angle_gamma                105.351(3)
_cell_volume                     3214.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    24868
_cell_measurement_theta_min      2.120
_cell_measurement_theta_max      26.370

_exptl_crystal_description       chunk
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1334
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.766
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24868
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.120
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13088
_reflns_number_gt                8151
_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       'COLLECT (2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0898P)²+4.1342P] 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         13088
_refine_ls_number_parameters     764
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1974
_refine_ls_wR_factor_gt          0.1707
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.322(3) 0.5499(12) -0.0108(9) 0.223(7) Uiso 0.875 1 d . . P . .
C2 C 0.440(2) 0.5515(11) -0.0163(8) 0.194(6) Uiso 0.875 1 d . . P . .
C3 C 0.553(2) 0.5628(10) -0.0237(7) 0.174(5) Uiso 0.875 1 d . . P . .
C4 C 0.674(2) 0.5493(12) -0.0229(9) 0.215(7) Uiso 0.875 1 d . . P . .
C5 C 0.818(3) 0.5608(13) -0.0301(10) 0.243(8) Uiso 0.875 1 d . . P . .
C6 C 0.9403(19) 0.5512(9) -0.0244(7) 0.170(5) Uiso 0.875 1 d . . P . .
C7 C 1.0706(18) 0.5651(9) -0.0189(7) 0.172(5) Uiso 0.875 1 d . . P . .
C8 C 1.173(2) 0.5383(11) -0.0012(8) 0.204(6) Uiso 0.875 1 d . . P . .
Ni1X Ni 0.42507(6) 0.95408(4) 0.25633(3) 0.04989(18) Uani 1 1 d . . . . .
S1X S 0.71192(19) 1.00720(12) 0.47161(9) 0.0981(6) Uani 1 1 d . . . . .
S2X S 0.20691(16) 0.85700(11) 0.02790(7) 0.0793(4) Uani 1 1 d . . . . .
N1X N 0.5361(4) 0.9670(3) 0.3492(2) 0.0614(10) Uani 1 1 d . . . . .
N2X N 0.3152(4) 0.9378(3) 0.16173(19) 0.0557(10) Uani 1 1 d . . . . .
N11X N 0.4236(4) 0.8223(2) 0.23262(19) 0.0510(9) Uani 1 1 d . . . . .
N21X N 0.6123(4) 0.9928(2) 0.21920(18) 0.0541(9) Uani 1 1 d . . . . .
N31X N 0.4243(5) 1.0832(2) 0.2827(2) 0.0608(10) Uani 1 1 d . . . . .
N41X N 0.2341(4) 0.9146(2) 0.29201(17) 0.0497(9) Uani 1 1 d . . . . .
C1X C 0.6089(5) 0.9838(3) 0.4000(2) 0.0546(11) Uani 1 1 d . . . . .
C2X C 0.2709(5) 0.9053(3) 0.1060(2) 0.0523(11) Uani 1 1 d . . . . .
C12X C 0.4103(5) 0.7769(3) 0.2802(3) 0.0582(12) Uani 1 1 d . . . . .
H12X H 0.4062 0.8058 0.3237 0.070 Uiso 1 1 calc R U . . .
C13X C 0.4023(5) 0.6910(3) 0.2696(3) 0.0599(12) Uani 1 1 d . . . . .
H13X H 0.3919 0.6617 0.3051 0.072 Uiso 1 1 calc R U . . .
C14X C 0.4093(4) 0.6476(3) 0.2079(3) 0.0570(12) Uani 1 1 d . . . . .
C15X C 0.4228(5) 0.6938(3) 0.1574(3) 0.0618(13) Uani 1 1 d . . . . .
H15X H 0.4268 0.6662 0.1134 0.074 Uiso 1 1 calc R U . . .
C16X C 0.4304(5) 0.7805(3) 0.1724(2) 0.0578(12) Uani 1 1 d . . . . .
H16X H 0.4409 0.8116 0.1379 0.069 Uiso 1 1 calc R U . . .
C17X C 0.3996(5) 0.5545(4) 0.1933(3) 0.0774(16) Uani 1 1 d . . . . .
H17X H 0.3802 0.5252 0.1476 0.093 Uiso 1 1 calc R U . . .
C18X C 0.4154(6) 0.5089(4) 0.2380(4) 0.0880(19) Uani 1 1 d . . . . .
H18A H 0.4349 0.5355 0.2843 0.106 Uiso 1 1 calc R U . . .
H18B H 0.4074 0.4494 0.2240 0.106 Uiso 1 1 calc R U . . .
C22X C 0.7201(5) 0.9629(3) 0.2355(3) 0.0610(12) Uani 1 1 d . . . . .
H22X H 0.7166 0.9302 0.2691 0.073 Uiso 1 1 calc R U . . .
C23X C 0.8346(5) 0.9776(4) 0.2056(3) 0.0711(14) Uani 1 1 d . . . . .
H23X H 0.9083 0.9547 0.2183 0.085 Uiso 1 1 calc R U . . .
C24X C 0.8439(6) 1.0260(4) 0.1567(3) 0.0751(16) Uani 1 1 d D . . . .
C25X C 0.7353(6) 1.0592(4) 0.1429(3) 0.0756(16) Uani 1 1 d . . . . .
H25X H 0.7382 1.0948 0.1114 0.091 Uiso 1 1 calc R U . . .
C26X C 0.6242(6) 1.0415(3) 0.1739(2) 0.0647(13) Uani 1 1 d . . . . .
H26X H 0.5507 1.0651 0.1628 0.078 Uiso 1 1 calc R U . . .
C27X C 0.9553(13) 1.0518(8) 0.1169(6) 0.079(4) Uani 0.662(19) 1 d D . P A 1
H27X H 0.9658 1.1000 0.0968 0.095 Uiso 0.662(19) 1 calc R U P A 1
C28X C 1.0318(12) 1.0057(7) 0.1124(6) 0.071(3) Uani 0.662(19) 1 d . . P A 1
H28A H 1.0175 0.9580 0.1333 0.085 Uiso 0.662(19) 1 calc R U P A 1
H28B H 1.1055 1.0175 0.0880 0.085 Uiso 0.662(19) 1 calc R U P A 1
C32X C 0.3092(7) 1.1060(3) 0.2670(3) 0.0759(16) Uani 1 1 d . . . . .
H32X H 0.2319 1.0659 0.2363 0.091 Uiso 1 1 calc R U . . .
C33X C 0.3003(9) 1.1887(4) 0.2953(4) 0.103(2) Uani 1 1 d . U . . .
H33X H 0.2179 1.2044 0.2845 0.124 Uiso 1 1 calc R U . . .
C34X C 0.4194(12) 1.2483(4) 0.3406(4) 0.120(3) Uani 1 1 d . U . . .
C35X C 0.5333(11) 1.2234(4) 0.3514(4) 0.110(2) Uani 1 1 d . U . . .
H35X H 0.6159 1.2628 0.3787 0.133 Uiso 1 1 calc R U . . .
C36X C 0.5325(7) 1.1435(3) 0.3243(3) 0.0785(16) Uani 1 1 d . . . . .
H36X H 0.6149 1.1279 0.3351 0.094 Uiso 1 1 calc R U . . .
C37X C 0.4451(9) 1.3397(5) 0.3799(4) 0.123(2) Uani 1 1 d D U . . .
H37X H 0.5332 1.3742 0.4054 0.147 Uiso 1 1 calc R U . . .
C38X C 0.3383(9) 1.3656(7) 0.3757(6) 0.154(4) Uani 1 1 d D U . . .
H38A H 0.2525 1.3286 0.3496 0.185 Uiso 1 1 calc R U . . .
H38B H 0.3439 1.4222 0.3986 0.185 Uiso 1 1 calc R U . . .
C42X C 0.1249(5) 0.8504(3) 0.2552(2) 0.0538(11) Uani 1 1 d . . . . .
H42X H 0.1344 0.8219 0.2125 0.065 Uiso 1 1 calc R U . . .
C43X C 0.0000(5) 0.8237(3) 0.2761(2) 0.0565(12) Uani 1 1 d . . . . .
H43X H -0.0730 0.7771 0.2483 0.068 Uiso 1 1 calc R U . . .
C44X C -0.0206(5) 0.8637(3) 0.3369(2) 0.0561(12) Uani 1 1 d . . . . .
C45X C 0.0914(6) 0.9312(3) 0.3745(2) 0.0608(13) Uani 1 1 d . . . . .
H45X H 0.0825 0.9626 0.4163 0.073 Uiso 1 1 calc R U . . .
C46X C 0.2157(6) 0.9531(3) 0.3515(2) 0.0605(12) Uani 1 1 d . . . . .
H46X H 0.2919 0.9976 0.3795 0.073 Uiso 1 1 calc R U . . .
C47X C -0.1520(6) 0.8366(5) 0.3621(3) 0.0746(16) Uani 1 1 d . . . . .
H47X H -0.1690 0.8777 0.3962 0.090 Uiso 1 1 calc R U . . .
C48X C -0.2464(6) 0.7621(5) 0.3424(3) 0.094(2) Uani 1 1 d . . . . .
H48A H -0.2341 0.7188 0.3084 0.112 Uiso 1 1 calc R U . . .
H48B H -0.3277 0.7509 0.3618 0.112 Uiso 1 1 calc R U . . .
Ni1Y Ni 0.89833(5) 0.45852(3) 0.27392(3) 0.04637(17) Uani 1 1 d . . . . .
S2Y S 0.66867(16) 0.57232(11) 0.43831(8) 0.0860(5) Uani 1 1 d . . . . .
N1Y N 1.0427(4) 0.4147(2) 0.2280(2) 0.0536(9) Uani 1 1 d . . . . .
N2Y N 0.7620(4) 0.5033(2) 0.3259(2) 0.0509(9) Uani 1 1 d . . . . .
N11Y N 0.9058(4) 0.3699(2) 0.3373(2) 0.0524(9) Uani 1 1 d . . . . .
N21Y N 1.0625(4) 0.5594(2) 0.34143(18) 0.0493(9) Uani 1 1 d . . . . .
N31Y N 0.8939(3) 0.5430(2) 0.20854(17) 0.0453(8) Uani 1 1 d . . . . .
N41Y N 0.7307(3) 0.3622(2) 0.20558(18) 0.0478(9) Uani 1 1 d . . . . .
C1Y C 1.0829(5) 0.3652(3) 0.1968(3) 0.0624(13) Uani 1 1 d . . . . .
C2Y C 0.7226(4) 0.5327(3) 0.3723(3) 0.0502(11) Uani 1 1 d . . . . .
C12Y C 0.9059(5) 0.2889(3) 0.3110(3) 0.0598(12) Uani 1 1 d . . . . .
H12Y H 0.8802 0.2671 0.2639 0.072 Uiso 1 1 calc R U . . .
C13Y C 0.9431(5) 0.2361(3) 0.3515(3) 0.0689(15) Uani 1 1 d . . . . .
H13Y H 0.9406 0.1789 0.3316 0.083 Uiso 1 1 calc R U . . .
C14Y C 0.9836(5) 0.2661(3) 0.4201(3) 0.0654(13) Uani 1 1 d . . . . .
C15Y C 0.9733(6) 0.3460(4) 0.4456(3) 0.0691(14) Uani 1 1 d . . . . .
H15Y H 0.9930 0.3681 0.4927 0.083 Uiso 1 1 calc R U . . .
C16Y C 0.9346(5) 0.3947(3) 0.4038(3) 0.0598(12) Uani 1 1 d . . . . .
H16Y H 0.9279 0.4499 0.4235 0.072 Uiso 1 1 calc R U . . .
C17Y C 1.0406(7) 0.2169(4) 0.4650(4) 0.0908(19) Uani 1 1 d . U . . .
H17Y H 1.0658 0.2437 0.5113 0.109 Uiso 1 1 calc R U . . .
C18Y C 1.0582(12) 0.1464(6) 0.4487(5) 0.159(4) Uani 1 1 d . U . . .
H18C H 1.0348 0.1167 0.4030 0.191 Uiso 1 1 calc R U . . .
H18D H 1.0954 0.1211 0.4817 0.191 Uiso 1 1 calc R U . . .
C22Y C 1.1819(5) 0.5467(3) 0.3686(2) 0.0553(11) Uani 1 1 d . . . . .
H22Y H 1.1919 0.4903 0.3579 0.066 Uiso 1 1 calc R U . . .
C23Y C 1.2888(5) 0.6104(3) 0.4105(2) 0.0583(12) Uani 1 1 d . . . . .
H23Y H 1.3686 0.5969 0.4294 0.070 Uiso 1 1 calc R U . . .
C24Y C 1.2826(5) 0.6947(3) 0.4261(2) 0.0541(11) Uani 1 1 d . . . . .
C25Y C 1.1590(5) 0.7074(3) 0.3986(2) 0.0547(11) Uani 1 1 d . . . . .
H25Y H 1.1473 0.7634 0.4079 0.066 Uiso 1 1 calc R U . . .
C26Y C 1.0544(5) 0.6402(3) 0.3584(2) 0.0539(11) Uani 1 1 d . . . . .
H26Y H 0.9709 0.6513 0.3415 0.065 Uiso 1 1 calc R U . . .
C27Y C 1.3967(6) 0.7693(4) 0.4664(3) 0.0721(15) Uani 1 1 d . . . . .
H27Y H 1.3746 0.8215 0.4802 0.086 Uiso 1 1 calc R U . . .
C28Y C 1.5229(7) 0.7701(4) 0.4844(3) 0.0910(18) Uani 1 1 d . . . . .
H28C H 1.5499 0.7193 0.4718 0.109 Uiso 1 1 calc R U . . .
H28D H 1.5895 0.8214 0.5105 0.109 Uiso 1 1 calc R U . . .
C32Y C 0.7777(4) 0.5646(3) 0.1912(2) 0.0492(10) Uani 1 1 d . . . . .
H32Y H 0.6959 0.5382 0.2067 0.059 Uiso 1 1 calc R U . . .
C33Y C 0.7716(5) 0.6230(3) 0.1520(2) 0.0540(11) Uani 1 1 d . . . . .
H33Y H 0.6868 0.6360 0.1408 0.065 Uiso 1 1 calc R U . . .
C34Y C 0.8890(5) 0.6630(3) 0.1286(2) 0.0547(11) Uani 1 1 d . . . . .
C35Y C 1.0076(5) 0.6380(3) 0.1449(2) 0.0550(11) Uani 1 1 d . . . . .
H35Y H 1.0896 0.6615 0.1284 0.066 Uiso 1 1 calc R U . . .
C36Y C 1.0066(4) 0.5798(3) 0.1845(2) 0.0492(10) Uani 1 1 d . . . . .
H36Y H 1.0895 0.5647 0.1955 0.059 Uiso 1 1 calc R U . . .
C37Y C 0.8921(7) 0.7294(4) 0.0893(3) 0.0787(16) Uani 1 1 d . . . . .
H37Y H 0.9691 0.7441 0.0672 0.094 Uiso 1 1 calc R U . . .
C38Y C 0.7974(8) 0.7701(4) 0.0821(4) 0.105(2) Uani 1 1 d . . . . .
H38C H 0.7188 0.7574 0.1034 0.127 Uiso 1 1 calc R U . . .
H38D H 0.8078 0.8123 0.0557 0.127 Uiso 1 1 calc R U . . .
C42Y C 0.7453(5) 0.3234(4) 0.1456(3) 0.0706(15) Uani 1 1 d . . . . .
H42Y H 0.8329 0.3418 0.1324 0.085 Uiso 1 1 calc R U . . .
C43Y C 0.6413(5) 0.2580(4) 0.1016(3) 0.0727(15) Uani 1 1 d . . . . .
H43Y H 0.6586 0.2316 0.0599 0.087 Uiso 1 1 calc R U . . .
C44Y C 0.5108(5) 0.2313(3) 0.1188(2) 0.0528(11) Uani 1 1 d . . . . .
C45Y C 0.4951(5) 0.2743(3) 0.1792(3) 0.0621(13) Uani 1 1 d . . . . .
H45Y H 0.4068 0.2601 0.1925 0.075 Uiso 1 1 calc R U . . .
C46Y C 0.6047(4) 0.3377(3) 0.2209(2) 0.0540(11) Uani 1 1 d . . . . .
H46Y H 0.5897 0.3653 0.2628 0.065 Uiso 1 1 calc R U . . .
C47Y C 0.3946(6) 0.1611(4) 0.0759(3) 0.0760(15) Uani 1 1 d . . . . .
H47Y H 0.3056 0.1547 0.0880 0.091 Uiso 1 1 calc R U . . .
C48Y C 0.4008(7) 0.1073(4) 0.0233(3) 0.0916(19) Uani 1 1 d . . . . .
H48C H 0.4873 0.1108 0.0090 0.110 Uiso 1 1 calc R U . . .
H48D H 0.3188 0.0641 -0.0010 0.110 Uiso 1 1 calc R U . . .
S1Y1 S 1.1319(6) 0.2857(4) 0.1600(9) 0.095(3) Uani 0.70(4) 1 d . . P B 1
S1Y2 S 1.1348(10) 0.3082(18) 0.1274(16) 0.089(7) Uani 0.30(4) 1 d . . P B 2
C27Z C 0.9693(17) 1.0132(19) 0.1251(11) 0.062(7) Uani 0.338(19) 1 d D . P A 2
H27Z H 1.0183 0.9766 0.1407 0.074 Uiso 0.338(19) 1 calc R U P A 2
C28Z C 1.0140(16) 1.0539(10) 0.0737(8) 0.056(6) Uani 0.338(19) 1 d . . P A 2
H28E H 0.9664 1.0908 0.0575 0.068 Uiso 0.338(19) 1 calc R U P A 2
H28F H 1.0918 1.0445 0.0555 0.068 Uiso 0.338(19) 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
C1 C2 1.20(2) . ?
C1 C8 1.52(2) 1_455 ?
C1 C4 1.90(2) 2_665 ?
C2 C3 1.14(2) . ?
C3 C4 1.31(2) . ?
C4 C5 1.44(2) . ?
C4 C1 1.90(2) 2_665 ?
C5 C6 1.29(2) . ?
C5 C8 1.88(3) 2_765 ?
C6 C7 1.266(18) . ?
C6 C8 1.82(2) 2_765 ?
C7 C8 1.271(19) . ?
C8 C1 1.52(2) 1_655 ?
C8 C6 1.82(2) 2_765 ?
C8 C5 1.88(3) 2_765 ?
Ni1X N1X 2.044(4) . ?
Ni1X N2X 2.059(4) . ?
Ni1X N31X 2.101(4) . ?
Ni1X N21X 2.119(4) . ?
Ni1X N11X 2.133(4) . ?
Ni1X N41X 2.137(4) . ?
S1X C1X 1.619(5) . ?
S2X C2X 1.630(5) . ?
N1X C1X 1.148(6) . ?
N2X C2X 1.156(5) . ?
N11X C16X 1.328(6) . ?
N11X C12X 1.337(6) . ?
N21X C26X 1.336(6) . ?
N21X C22X 1.342(6) . ?
N31X C32X 1.337(7) . ?
N31X C36X 1.343(7) . ?
N41X C46X 1.336(6) . ?
N41X C42X 1.343(6) . ?
C12X C13X 1.372(7) . ?
C12X H12X 0.9500 . ?
C13X C14X 1.364(7) . ?
C13X H13X 0.9500 . ?
C14X C15X 1.397(7) . ?
C14X C17X 1.484(7) . ?
C15X C16X 1.385(7) . ?
C15X H15X 0.9500 . ?
C16X H16X 0.9500 . ?
C17X C18X 1.310(8) . ?
C17X H17X 0.9500 . ?
C18X H18A 0.9500 . ?
C18X H18B 0.9500 . ?
C22X C23X 1.367(7) . ?
C22X H22X 0.9500 . ?
C23X C24X 1.394(8) . ?
C23X H23X 0.9500 . ?
C24X C25X 1.374(8) . ?
C24X C27X 1.493(12) . ?
C24X C27Z 1.543(16) . ?
C25X C26X 1.353(8) . ?
C25X H25X 0.9500 . ?
C26X H26X 0.9500 . ?
C27X C28X 1.220(18) . ?
C27X H27X 0.9500 . ?
C28X H28A 0.9500 . ?
C28X H28B 0.9500 . ?
C32X C33X 1.413(8) . ?
C32X H32X 0.9500 . ?
C33X C34X 1.434(12) . ?
C33X H33X 0.9500 . ?
C34X C35X 1.331(12) . ?
C34X C37X 1.513(11) . ?
C35X C36X 1.331(9) . ?
C35X H35X 0.9500 . ?
C36X H36X 0.9500 . ?
C37X C38X 1.263(5) . ?
C37X H37X 0.9500 . ?
C38X H38A 0.9500 . ?
C38X H38B 0.9500 . ?
C42X C43X 1.376(7) . ?
C42X H42X 0.9500 . ?
C43X C44X 1.374(7) . ?
C43X H43X 0.9500 . ?
C44X C45X 1.389(7) . ?
C44X C47X 1.478(8) . ?
C45X C46X 1.383(7) . ?
C45X H45X 0.9500 . ?
C46X H46X 0.9500 . ?
C47X C48X 1.300(9) . ?
C47X H47X 0.9500 . ?
C48X H48A 0.9500 . ?
C48X H48B 0.9500 . ?
Ni1Y N1Y 2.053(4) . ?
Ni1Y N2Y 2.056(4) . ?
Ni1Y N31Y 2.112(3) . ?
Ni1Y N41Y 2.136(4) . ?
Ni1Y N11Y 2.140(4) . ?
Ni1Y N21Y 2.143(4) . ?
S2Y C2Y 1.623(6) . ?
N1Y C1Y 1.140(6) . ?
N2Y C2Y 1.158(6) . ?
N11Y C16Y 1.330(6) . ?
N11Y C12Y 1.347(6) . ?
N21Y C26Y 1.341(5) . ?
N21Y C22Y 1.352(5) . ?
N31Y C36Y 1.342(5) . ?
N31Y C32Y 1.343(5) . ?
N41Y C46Y 1.329(5) . ?
N41Y C42Y 1.331(6) . ?
C1Y S1Y1 1.617(7) . ?
C1Y S1Y2 1.781(13) . ?
C12Y C13Y 1.398(7) . ?
C12Y H12Y 0.9500 . ?
C13Y C14Y 1.383(8) . ?
C13Y H13Y 0.9500 . ?
C14Y C15Y 1.364(7) . ?
C14Y C17Y 1.496(8) . ?
C15Y C16Y 1.371(7) . ?
C15Y H15Y 0.9500 . ?
C16Y H16Y 0.9500 . ?
C17Y C18Y 1.215(9) . ?
C17Y H17Y 0.9500 . ?
C18Y H18C 0.9500 . ?
C18Y H18D 0.9500 . ?
C22Y C23Y 1.364(7) . ?
C22Y H22Y 0.9500 . ?
C23Y C24Y 1.387(7) . ?
C23Y H23Y 0.9500 . ?
C24Y C25Y 1.393(6) . ?
C24Y C27Y 1.476(7) . ?
C25Y C26Y 1.365(6) . ?
C25Y H25Y 0.9500 . ?
C26Y H26Y 0.9500 . ?
C27Y C28Y 1.283(8) . ?
C27Y H27Y 0.9500 . ?
C28Y H28C 0.9500 . ?
C28Y H28D 0.9500 . ?
C32Y C33Y 1.374(6) . ?
C32Y H32Y 0.9500 . ?
C33Y C34Y 1.387(7) . ?
C33Y H33Y 0.9500 . ?
C34Y C35Y 1.392(7) . ?
C34Y C37Y 1.472(7) . ?
C35Y C36Y 1.368(6) . ?
C35Y H35Y 0.9500 . ?
C36Y H36Y 0.9500 . ?
C37Y C38Y 1.317(9) . ?
C37Y H37Y 0.9500 . ?
C38Y H38C 0.9500 . ?
C38Y H38D 0.9500 . ?
C42Y C43Y 1.380(7) . ?
C42Y H42Y 0.9500 . ?
C43Y C44Y 1.391(7) . ?
C43Y H43Y 0.9500 . ?
C44Y C45Y 1.368(7) . ?
C44Y C47Y 1.469(7) . ?
C45Y C46Y 1.375(6) . ?
C45Y H45Y 0.9500 . ?
C46Y H46Y 0.9500 . ?
C47Y C48Y 1.290(8) . ?
C47Y H47Y 0.9500 . ?
C48Y H48C 0.9500 . ?
C48Y H48D 0.9500 . ?
C27Z C28Z 1.41(3) . ?
C27Z H27Z 0.9500 . ?
C28Z H28E 0.9500 . ?
C28Z H28F 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 173(2) . 1_455 ?
C2 C1 C4 82.6(17) . 2_665 ?
C8 C1 C4 90.7(16) 1_455 2_665 ?
C3 C2 C1 171(2) . . ?
C2 C3 C4 158(2) . . ?
C3 C4 C5 161(2) . . ?
C3 C4 C1 110.7(17) . 2_665 ?
C5 C4 C1 88.6(17) . 2_665 ?
C6 C5 C4 160(2) . . ?
C6 C5 C8 67.1(14) . 2_765 ?
C4 C5 C8 93.6(16) . 2_765 ?
C7 C6 C5 163.2(19) . . ?
C7 C6 C8 123.5(15) . 2_765 ?
C5 C6 C8 72.3(14) . 2_765 ?
C6 C7 C8 145.3(18) . . ?
C7 C8 C1 139.5(19) . 1_655 ?
C7 C8 C6 91.2(14) . 2_765 ?
C1 C8 C6 127.4(17) 1_655 2_765 ?
C7 C8 C5 131.6(18) . 2_765 ?
C1 C8 C5 87.0(16) 1_655 2_765 ?
C6 C8 C5 40.7(8) 2_765 2_765 ?
N1X Ni1X N2X 178.21(16) . . ?
N1X Ni1X N31X 89.70(16) . . ?
N2X Ni1X N31X 91.99(16) . . ?
N1X Ni1X N21X 90.46(15) . . ?
N2X Ni1X N21X 88.94(15) . . ?
N31X Ni1X N21X 90.50(16) . . ?
N1X Ni1X N11X 89.02(15) . . ?
N2X Ni1X N11X 89.31(15) . . ?
N31X Ni1X N11X 178.06(15) . . ?
N21X Ni1X N11X 90.97(14) . . ?
N1X Ni1X N41X 90.57(15) . . ?
N2X Ni1X N41X 90.03(15) . . ?
N31X Ni1X N41X 89.58(15) . . ?
N21X Ni1X N41X 178.97(13) . . ?
N11X Ni1X N41X 88.98(14) . . ?
C1X N1X Ni1X 171.3(4) . . ?
C2X N2X Ni1X 157.0(4) . . ?
C16X N11X C12X 116.9(4) . . ?
C16X N11X Ni1X 124.2(3) . . ?
C12X N11X Ni1X 118.9(3) . . ?
C26X N21X C22X 116.7(4) . . ?
C26X N21X Ni1X 121.7(3) . . ?
C22X N21X Ni1X 121.3(3) . . ?
C32X N31X C36X 117.0(5) . . ?
C32X N31X Ni1X 121.2(4) . . ?
C36X N31X Ni1X 121.1(4) . . ?
C46X N41X C42X 116.2(4) . . ?
C46X N41X Ni1X 122.1(3) . . ?
C42X N41X Ni1X 121.6(3) . . ?
N1X C1X S1X 179.8(5) . . ?
N2X C2X S2X 178.5(4) . . ?
N11X C12X C13X 123.7(5) . . ?
N11X C12X H12X 118.2 . . ?
C13X C12X H12X 118.2 . . ?
C14X C13X C12X 119.8(5) . . ?
C14X C13X H13X 120.1 . . ?
C12X C13X H13X 120.1 . . ?
C13X C14X C15X 117.4(4) . . ?
C13X C14X C17X 122.1(5) . . ?
C15X C14X C17X 120.5(5) . . ?
C16X C15X C14X 119.1(5) . . ?
C16X C15X H15X 120.5 . . ?
C14X C15X H15X 120.5 . . ?
N11X C16X C15X 123.1(5) . . ?
N11X C16X H16X 118.4 . . ?
C15X C16X H16X 118.4 . . ?
C18X C17X C14X 125.8(6) . . ?
C18X C17X H17X 117.1 . . ?
C14X C17X H17X 117.1 . . ?
C17X C18X H18A 120.0 . . ?
C17X C18X H18B 120.0 . . ?
H18A C18X H18B 120.0 . . ?
N21X C22X C23X 122.5(5) . . ?
N21X C22X H22X 118.7 . . ?
C23X C22X H22X 118.7 . . ?
C22X C23X C24X 120.3(5) . . ?
C22X C23X H23X 119.9 . . ?
C24X C23X H23X 119.9 . . ?
C25X C24X C23X 116.2(5) . . ?
C25X C24X C27X 112.5(7) . . ?
C23X C24X C27X 131.3(7) . . ?
C25X C24X C27Z 137.5(11) . . ?
C23X C24X C27Z 105.4(11) . . ?
C26X C25X C24X 120.5(5) . . ?
C26X C25X H25X 119.7 . . ?
C24X C25X H25X 119.7 . . ?
N21X C26X C25X 123.7(5) . . ?
N21X C26X H26X 118.2 . . ?
C25X C26X H26X 118.2 . . ?
C28X C27X C24X 114.4(10) . . ?
C28X C27X H27X 122.8 . . ?
C24X C27X H27X 122.8 . . ?
C27X C28X H28A 120.0 . . ?
C27X C28X H28B 120.0 . . ?
H28A C28X H28B 120.0 . . ?
N31X C32X C33X 121.2(6) . . ?
N31X C32X H32X 119.4 . . ?
C33X C32X H32X 119.4 . . ?
C32X C33X C34X 118.1(7) . . ?
C32X C33X H33X 121.0 . . ?
C34X C33X H33X 121.0 . . ?
C35X C34X C33X 117.8(7) . . ?
C35X C34X C37X 110.1(9) . . ?
C33X C34X C37X 132.0(9) . . ?
C34X C35X C36X 120.5(8) . . ?
C34X C35X H35X 119.8 . . ?
C36X C35X H35X 119.8 . . ?
C35X C36X N31X 125.2(7) . . ?
C35X C36X H36X 117.4 . . ?
N31X C36X H36X 117.4 . . ?
C38X C37X C34X 113.6(10) . . ?
C38X C37X H37X 123.2 . . ?
C34X C37X H37X 123.2 . . ?
C37X C38X H38A 120.0 . . ?
C37X C38X H38B 120.0 . . ?
H38A C38X H38B 120.0 . . ?
N41X C42X C43X 123.3(4) . . ?
N41X C42X H42X 118.3 . . ?
C43X C42X H42X 118.3 . . ?
C44X C43X C42X 120.9(5) . . ?
C44X C43X H43X 119.6 . . ?
C42X C43X H43X 119.6 . . ?
C43X C44X C45X 115.9(5) . . ?
C43X C44X C47X 123.0(5) . . ?
C45X C44X C47X 121.1(5) . . ?
C46X C45X C44X 120.4(4) . . ?
C46X C45X H45X 119.8 . . ?
C44X C45X H45X 119.8 . . ?
N41X C46X C45X 123.2(5) . . ?
N41X C46X H46X 118.4 . . ?
C45X C46X H46X 118.4 . . ?
C48X C47X C44X 126.4(6) . . ?
C48X C47X H47X 116.8 . . ?
C44X C47X H47X 116.8 . . ?
C47X C48X H48A 120.0 . . ?
C47X C48X H48B 120.0 . . ?
H48A C48X H48B 120.0 . . ?
N1Y Ni1Y N2Y 176.18(15) . . ?
N1Y Ni1Y N31Y 90.46(14) . . ?
N2Y Ni1Y N31Y 92.08(14) . . ?
N1Y Ni1Y N41Y 91.43(14) . . ?
N2Y Ni1Y N41Y 91.45(14) . . ?
N31Y Ni1Y N41Y 89.30(13) . . ?
N1Y Ni1Y N11Y 87.47(15) . . ?
N2Y Ni1Y N11Y 90.03(15) . . ?
N31Y Ni1Y N11Y 177.75(14) . . ?
N41Y Ni1Y N11Y 89.89(14) . . ?
N1Y Ni1Y N21Y 90.06(14) . . ?
N2Y Ni1Y N21Y 87.16(14) . . ?
N31Y Ni1Y N21Y 88.69(13) . . ?
N41Y Ni1Y N21Y 177.51(13) . . ?
N11Y Ni1Y N21Y 92.17(14) . . ?
C1Y N1Y Ni1Y 155.6(4) . . ?
C2Y N2Y Ni1Y 156.8(4) . . ?
C16Y N11Y C12Y 116.4(4) . . ?
C16Y N11Y Ni1Y 122.5(3) . . ?
C12Y N11Y Ni1Y 120.0(3) . . ?
C26Y N21Y C22Y 115.5(4) . . ?
C26Y N21Y Ni1Y 121.8(3) . . ?
C22Y N21Y Ni1Y 122.7(3) . . ?
C36Y N31Y C32Y 117.1(4) . . ?
C36Y N31Y Ni1Y 122.2(3) . . ?
C32Y N31Y Ni1Y 120.7(3) . . ?
C46Y N41Y C42Y 116.1(4) . . ?
C46Y N41Y Ni1Y 121.3(3) . . ?
C42Y N41Y Ni1Y 122.6(3) . . ?
N1Y C1Y S1Y1 171.4(9) . . ?
N1Y C1Y S1Y2 160.4(16) . . ?
N2Y C2Y S2Y 178.6(4) . . ?
N11Y C12Y C13Y 121.4(5) . . ?
N11Y C12Y H12Y 119.3 . . ?
C13Y C12Y H12Y 119.3 . . ?
C14Y C13Y C12Y 120.9(5) . . ?
C14Y C13Y H13Y 119.5 . . ?
C12Y C13Y H13Y 119.5 . . ?
C15Y C14Y C13Y 116.2(5) . . ?
C15Y C14Y C17Y 120.4(6) . . ?
C13Y C14Y C17Y 123.4(5) . . ?
C14Y C15Y C16Y 120.3(5) . . ?
C14Y C15Y H15Y 119.8 . . ?
C16Y C15Y H15Y 119.8 . . ?
N11Y C16Y C15Y 124.4(5) . . ?
N11Y C16Y H16Y 117.8 . . ?
C15Y C16Y H16Y 117.8 . . ?
C18Y C17Y C14Y 127.2(8) . . ?
C18Y C17Y H17Y 116.4 . . ?
C14Y C17Y H17Y 116.4 . . ?
C17Y C18Y H18C 120.0 . . ?
C17Y C18Y H18D 120.0 . . ?
H18C C18Y H18D 120.0 . . ?
N21Y C22Y C23Y 123.6(4) . . ?
N21Y C22Y H22Y 118.2 . . ?
C23Y C22Y H22Y 118.2 . . ?
C22Y C23Y C24Y 120.9(4) . . ?
C22Y C23Y H23Y 119.5 . . ?
C24Y C23Y H23Y 119.5 . . ?
C23Y C24Y C25Y 115.3(4) . . ?
C23Y C24Y C27Y 125.1(5) . . ?
C25Y C24Y C27Y 119.6(4) . . ?
C26Y C25Y C24Y 120.7(4) . . ?
C26Y C25Y H25Y 119.6 . . ?
C24Y C25Y H25Y 119.6 . . ?
N21Y C26Y C25Y 123.9(4) . . ?
N21Y C26Y H26Y 118.1 . . ?
C25Y C26Y H26Y 118.1 . . ?
C28Y C27Y C24Y 126.0(6) . . ?
C28Y C27Y H27Y 117.0 . . ?
C24Y C27Y H27Y 117.0 . . ?
C27Y C28Y H28C 120.0 . . ?
C27Y C28Y H28D 120.0 . . ?
H28C C28Y H28D 120.0 . . ?
N31Y C32Y C33Y 123.0(4) . . ?
N31Y C32Y H32Y 118.5 . . ?
C33Y C32Y H32Y 118.5 . . ?
C32Y C33Y C34Y 120.1(4) . . ?
C32Y C33Y H33Y 120.0 . . ?
C34Y C33Y H33Y 120.0 . . ?
C33Y C34Y C35Y 116.5(4) . . ?
C33Y C34Y C37Y 123.1(5) . . ?
C35Y C34Y C37Y 120.4(5) . . ?
C36Y C35Y C34Y 120.3(4) . . ?
C36Y C35Y H35Y 119.9 . . ?
C34Y C35Y H35Y 119.9 . . ?
N31Y C36Y C35Y 123.0(4) . . ?
N31Y C36Y H36Y 118.5 . . ?
C35Y C36Y H36Y 118.5 . . ?
C38Y C37Y C34Y 125.6(6) . . ?
C38Y C37Y H37Y 117.2 . . ?
C34Y C37Y H37Y 117.2 . . ?
C37Y C38Y H38C 120.0 . . ?
C37Y C38Y H38D 120.0 . . ?
H38C C38Y H38D 120.0 . . ?
N41Y C42Y C43Y 124.2(5) . . ?
N41Y C42Y H42Y 117.9 . . ?
C43Y C42Y H42Y 117.9 . . ?
C42Y C43Y C44Y 119.2(5) . . ?
C42Y C43Y H43Y 120.4 . . ?
C44Y C43Y H43Y 120.4 . . ?
C45Y C44Y C43Y 116.1(4) . . ?
C45Y C44Y C47Y 120.8(5) . . ?
C43Y C44Y C47Y 123.1(5) . . ?
C44Y C45Y C46Y 121.2(4) . . ?
C44Y C45Y H45Y 119.4 . . ?
C46Y C45Y H45Y 119.4 . . ?
N41Y C46Y C45Y 123.1(5) . . ?
N41Y C46Y H46Y 118.4 . . ?
C45Y C46Y H46Y 118.4 . . ?
C48Y C47Y C44Y 126.8(6) . . ?
C48Y C47Y H47Y 116.6 . . ?
C44Y C47Y H47Y 116.6 . . ?
C47Y C48Y H48C 120.0 . . ?
C47Y C48Y H48D 120.0 . . ?
H48C C48Y H48D 120.0 . . ?
C28Z C27Z C24X 122(2) . . ?
C28Z C27Z H27Z 118.8 . . ?
C24X C27Z H27Z 118.8 . . ?
C27Z C28Z H28E 120.0 . . ?
C27Z C28Z H28F 120.0 . . ?
H28E C28Z H28F 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -177(5) . . . . ?
C2 C3 C4 C1 0(6) . . . 2_665 ?
C3 C4 C5 C6 166(5) . . . . ?
C1 C4 C5 C6 -12(6) 2_665 . . . ?
C3 C4 C5 C8 179(100) . . . 2_765 ?
C1 C4 C5 C8 1.2(12) 2_665 . . 2_765 ?
C4 C5 C6 C7 -147(5) . . . . ?
C8 C5 C6 C7 -161(7) 2_765 . . . ?
C4 C5 C6 C8 14(6) . . . 2_765 ?
C5 C6 C7 C8 160(5) . . . . ?
C8 C6 C7 C8 2(4) 2_765 . . . ?
C6 C7 C8 C1 162(2) . . . 1_655 ?
C6 C7 C8 C6 -1(4) . . . 2_765 ?
C6 C7 C8 C5 4(4) . . . 2_765 ?
C16X N11X C12X C13X -0.6(7) . . . . ?
Ni1X N11X C12X C13X 177.2(4) . . . . ?
N11X C12X C13X C14X 0.7(7) . . . . ?
C12X C13X C14X C15X -0.8(7) . . . . ?
C12X C13X C14X C17X -179.3(4) . . . . ?
C13X C14X C15X C16X 0.9(6) . . . . ?
C17X C14X C15X C16X 179.4(4) . . . . ?
C12X N11X C16X C15X 0.7(7) . . . . ?
Ni1X N11X C16X C15X -176.9(3) . . . . ?
C14X C15X C16X N11X -0.9(7) . . . . ?
C13X C14X C17X C18X -16.5(8) . . . . ?
C15X C14X C17X C18X 165.0(5) . . . . ?
C26X N21X C22X C23X -2.8(7) . . . . ?
Ni1X N21X C22X C23X 171.2(4) . . . . ?
N21X C22X C23X C24X 0.7(8) . . . . ?
C22X C23X C24X C25X 2.2(8) . . . . ?
C22X C23X C24X C27X 179.6(9) . . . . ?
C22X C23X C24X C27Z -168.8(11) . . . . ?
C23X C24X C25X C26X -2.8(8) . . . . ?
C27X C24X C25X C26X 179.3(7) . . . . ?
C27Z C24X C25X C26X 164.3(15) . . . . ?
C22X N21X C26X C25X 2.2(7) . . . . ?
Ni1X N21X C26X C25X -171.8(4) . . . . ?
C24X C25X C26X N21X 0.7(8) . . . . ?
C25X C24X C27X C28X -159.9(10) . . . . ?
C23X C24X C27X C28X 22.5(17) . . . . ?
C36X N31X C32X C33X -2.6(8) . . . . ?
Ni1X N31X C32X C33X 167.9(4) . . . . ?
N31X C32X C33X C34X 0.9(8) . . . . ?
C32X C33X C34X C35X 2.6(9) . . . . ?
C32X C33X C34X C37X -179.0(7) . . . . ?
C33X C34X C35X C36X -4.4(10) . . . . ?
C37X C34X C35X C36X 176.9(6) . . . . ?
C34X C35X C36X N31X 2.9(10) . . . . ?
C32X N31X C36X C35X 0.8(8) . . . . ?
Ni1X N31X C36X C35X -169.6(5) . . . . ?
C35X C34X C37X C38X -175.4(8) . . . . ?
C33X C34X C37X C38X 6.1(12) . . . . ?
C46X N41X C42X C43X -0.3(6) . . . . ?
Ni1X N41X C42X C43X -179.4(3) . . . . ?
N41X C42X C43X C44X 1.3(7) . . . . ?
C42X C43X C44X C45X -0.1(7) . . . . ?
C42X C43X C44X C47X -179.0(4) . . . . ?
C43X C44X C45X C46X -2.0(7) . . . . ?
C47X C44X C45X C46X 176.9(4) . . . . ?
C42X N41X C46X C45X -1.9(7) . . . . ?
Ni1X N41X C46X C45X 177.2(3) . . . . ?
C44X C45X C46X N41X 3.1(7) . . . . ?
C43X C44X C47X C48X 20.0(8) . . . . ?
C45X C44X C47X C48X -158.8(6) . . . . ?
Ni1Y N1Y C1Y S1Y2 102.0(17) . . . . ?
C16Y N11Y C12Y C13Y -3.9(6) . . . . ?
Ni1Y N11Y C12Y C13Y 164.8(4) . . . . ?
N11Y C12Y C13Y C14Y -1.2(7) . . . . ?
C12Y C13Y C14Y C15Y 5.4(7) . . . . ?
C12Y C13Y C14Y C17Y -172.4(5) . . . . ?
C13Y C14Y C15Y C16Y -4.7(7) . . . . ?
C17Y C14Y C15Y C16Y 173.3(5) . . . . ?
C12Y N11Y C16Y C15Y 4.9(7) . . . . ?
Ni1Y N11Y C16Y C15Y -163.6(4) . . . . ?
C14Y C15Y C16Y N11Y -0.5(8) . . . . ?
C15Y C14Y C17Y C18Y -178.3(9) . . . . ?
C13Y C14Y C17Y C18Y -0.5(12) . . . . ?
C26Y N21Y C22Y C23Y -0.1(7) . . . . ?
Ni1Y N21Y C22Y C23Y 178.6(4) . . . . ?
N21Y C22Y C23Y C24Y -2.4(8) . . . . ?
C22Y C23Y C24Y C25Y 2.9(7) . . . . ?
C22Y C23Y C24Y C27Y -174.9(5) . . . . ?
C23Y C24Y C25Y C26Y -1.1(7) . . . . ?
C27Y C24Y C25Y C26Y 176.8(5) . . . . ?
C22Y N21Y C26Y C25Y 2.0(7) . . . . ?
Ni1Y N21Y C26Y C25Y -176.7(4) . . . . ?
C24Y C25Y C26Y N21Y -1.4(7) . . . . ?
C23Y C24Y C27Y C28Y 10.9(9) . . . . ?
C25Y C24Y C27Y C28Y -166.7(6) . . . . ?
C36Y N31Y C32Y C33Y -1.6(6) . . . . ?
Ni1Y N31Y C32Y C33Y 176.2(3) . . . . ?
N31Y C32Y C33Y C34Y -0.3(7) . . . . ?
C32Y C33Y C34Y C35Y 2.5(7) . . . . ?
C32Y C33Y C34Y C37Y -176.8(4) . . . . ?
C33Y C34Y C35Y C36Y -2.9(7) . . . . ?
C37Y C34Y C35Y C36Y 176.4(4) . . . . ?
C32Y N31Y C36Y C35Y 1.1(6) . . . . ?
Ni1Y N31Y C36Y C35Y -176.6(3) . . . . ?
C34Y C35Y C36Y N31Y 1.1(7) . . . . ?
C33Y C34Y C37Y C38Y 13.4(9) . . . . ?
C35Y C34Y C37Y C38Y -165.8(6) . . . . ?
C46Y N41Y C42Y C43Y -3.3(8) . . . . ?
Ni1Y N41Y C42Y C43Y 176.8(4) . . . . ?
N41Y C42Y C43Y C44Y 1.8(9) . . . . ?
C42Y C43Y C44Y C45Y 1.3(8) . . . . ?
C42Y C43Y C44Y C47Y -178.7(5) . . . . ?
C43Y C44Y C45Y C46Y -2.6(7) . . . . ?
C47Y C44Y C45Y C46Y 177.4(5) . . . . ?
C42Y N41Y C46Y C45Y 1.9(7) . . . . ?
Ni1Y N41Y C46Y C45Y -178.2(4) . . . . ?
C44Y C45Y C46Y N41Y 1.1(8) . . . . ?
C45Y C44Y C47Y C48Y -168.7(6) . . . . ?
C43Y C44Y C47Y C48Y 11.3(9) . . . . ?
C25X C24X C27Z C28Z 13(3) . . . . ?
C23X C24X C27Z C28Z -178.7(17) . . . . ?

_refine_diff_density_max         1.129
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_DH3Pyrene
_database_code_depnum_ccdc_archive 'CCDC 1431488'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tetrakisvinylpyridine bisisothiocyanato nickel(II) pyrene.methanol'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H28 N6 Ni1 S2), 4(C16 H10), (C1 H4 O1)'
_chemical_formula_sum            'C125 H100 N12 Ni2 O1 S4'
_chemical_formula_weight         2032.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.9587(7)
_cell_length_b                   12.1349(8)
_cell_length_c                   19.7621(12)
_cell_angle_alpha                93.9070(10)
_cell_angle_beta                 91.4260(10)
_cell_angle_gamma                97.8780(10)
_cell_volume                     2595.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    98932
_cell_measurement_theta_min      1.923
_cell_measurement_theta_max      28.538

_exptl_crystal_description       triclinic
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             1062
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.502
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98932
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.923
_diffrn_reflns_theta_max         28.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13093
_reflns_number_gt                10961
_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 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0631P)²+0.7820P] 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         13093
_refine_ls_number_parameters     679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.79280(2) 0.83924(2) 0.26001(2) 0.03662(7) Uani 1 1 d . . . . .
S1 S 0.51139(4) 0.94877(4) 0.09487(2) 0.04136(10) Uani 1 1 d . . . . .
S2 S 1.10537(4) 0.75385(3) 0.41830(2) 0.03782(9) Uani 1 1 d . . . . .
N1 N 0.65533(12) 0.87722(12) 0.19681(7) 0.0402(3) Uani 1 1 d . . . . .
N2 N 0.92857(13) 0.80066(12) 0.32454(7) 0.0430(3) Uani 1 1 d . . . . .
N11 N 0.83168(13) 1.01023(12) 0.29593(7) 0.0421(3) Uani 1 1 d . . . . .
N21 N 0.92153(12) 0.86738(11) 0.18259(7) 0.0369(3) Uani 1 1 d . . . . .
N31 N 0.75781(12) 0.67021(11) 0.22051(7) 0.0383(3) Uani 1 1 d . . . . .
N41 N 0.66463(13) 0.81062(13) 0.33729(7) 0.0455(3) Uani 1 1 d . . . . .
C1 C 0.59489(12) 0.90660(11) 0.15455(7) 0.0294(3) Uani 1 1 d . . . . .
C2 C 1.00156(13) 0.78078(11) 0.36368(7) 0.0301(3) Uani 1 1 d . . . . .
C12 C 0.82076(18) 1.09262(15) 0.25522(8) 0.0469(4) Uani 1 1 d . . . . .
H12 H 0.7989 1.0731 0.2087 0.056 Uiso 1 1 calc R U . . .
C13 C 0.83945(18) 1.20365(15) 0.27712(9) 0.0490(4) Uani 1 1 d . . . . .
H13 H 0.8311 1.2588 0.2460 0.059 Uiso 1 1 calc R U . . .
C14 C 0.87093(15) 1.23529(16) 0.34553(9) 0.0462(4) Uani 1 1 d . . . . .
C15 C 0.88227(17) 1.15022(17) 0.38697(9) 0.0513(4) Uani 1 1 d . . . . .
H15 H 0.9039 1.1672 0.4337 0.062 Uiso 1 1 calc R U . . .
C16 C 0.86250(17) 1.04118(17) 0.36123(9) 0.0495(4) Uani 1 1 d . . . . .
H16 H 0.8711 0.9846 0.3912 0.059 Uiso 1 1 calc R U . . .
C17 C 0.89272(19) 1.35246(18) 0.37331(11) 0.0599(5) Uani 1 1 d . . . . .
H17 H 0.9388 1.3678 0.4151 0.072 Uiso 1 1 calc R U . . .
C18 C 0.8547(3) 1.4369(2) 0.34595(13) 0.0928(10) Uani 1 1 d . . . . .
H18A H 0.8082 1.4257 0.3042 0.111 Uiso 1 1 calc R U . . .
H18B H 0.8733 1.5097 0.3677 0.111 Uiso 1 1 calc R U . . .
C22 C 0.88963(14) 0.83481(14) 0.11759(8) 0.0396(3) Uani 1 1 d . . . . .
H22 H 0.8066 0.8031 0.1071 0.048 Uiso 1 1 calc R U . . .
C23 C 0.96984(14) 0.84454(13) 0.06533(8) 0.0401(3) Uani 1 1 d . . . . .
H23 H 0.9420 0.8196 0.0203 0.048 Uiso 1 1 calc R U . . .
C24 C 1.09218(14) 0.89115(12) 0.07860(9) 0.0380(3) Uani 1 1 d . . . . .
C25 C 1.12571(14) 0.92392(13) 0.14612(9) 0.0414(3) Uani 1 1 d . . . . .
H25 H 1.2084 0.9550 0.1581 0.050 Uiso 1 1 calc R U . . .
C26 C 1.04016(15) 0.91158(13) 0.19555(8) 0.0405(3) Uani 1 1 d . . . . .
H26 H 1.0658 0.9353 0.2411 0.049 Uiso 1 1 calc R U . . .
C27 C 1.18209(16) 0.90756(15) 0.02486(10) 0.0476(4) Uani 1 1 d . . . . .
H27 H 1.2665 0.9243 0.0389 0.057 Uiso 1 1 calc R U . . .
C28 C 1.15667(19) 0.90130(18) -0.04030(11) 0.0579(5) Uani 1 1 d . . . . .
H28A H 1.0735 0.8848 -0.0568 0.070 Uiso 1 1 calc R U . . .
H28B H 1.2213 0.9132 -0.0712 0.070 Uiso 1 1 calc R U . . .
C32 C 0.64383(14) 0.62001(13) 0.20129(8) 0.0389(3) Uani 1 1 d . . . . .
H32 H 0.5759 0.6591 0.2104 0.047 Uiso 1 1 calc R U . . .
C33 C 0.62103(14) 0.51466(13) 0.16905(8) 0.0392(3) Uani 1 1 d . . . . .
H33 H 0.5389 0.4827 0.1565 0.047 Uiso 1 1 calc R U . . .
C34 C 0.71866(15) 0.45471(13) 0.15482(8) 0.0381(3) Uani 1 1 d . . . . .
C35 C 0.83605(15) 0.50750(14) 0.17454(9) 0.0422(3) Uani 1 1 d . . . . .
H35 H 0.9058 0.4708 0.1657 0.051 Uiso 1 1 calc R U . . .
C36 C 0.85144(14) 0.61287(14) 0.20683(9) 0.0415(3) Uani 1 1 d . . . . .
H36 H 0.9326 0.6467 0.2201 0.050 Uiso 1 1 calc R U . . .
C37 C 0.70247(17) 0.34195(14) 0.12112(9) 0.0459(4) Uani 1 1 d . . . . .
H37 H 0.7746 0.3135 0.1062 0.055 Uiso 1 1 calc R U . . .
C38 C 0.59653(18) 0.27654(15) 0.10969(9) 0.0494(4) Uani 1 1 d . . . . .
H38A H 0.5221 0.3016 0.1237 0.059 Uiso 1 1 calc R U . . .
H38B H 0.5947 0.2044 0.0874 0.059 Uiso 1 1 calc R U . . .
C42 C 0.58929(18) 0.88532(19) 0.35440(10) 0.0554(5) Uani 1 1 d . . . . .
H42 H 0.5886 0.9473 0.3276 0.066 Uiso 1 1 calc R U . . .
C43 C 0.5129(2) 0.8775(2) 0.40862(10) 0.0651(6) Uani 1 1 d . . . . .
H43 H 0.4629 0.9341 0.4190 0.078 Uiso 1 1 calc R U . . .
C44 C 0.50889(19) 0.7870(2) 0.44810(10) 0.0669(6) Uani 1 1 d . . . . .
C45 C 0.5833(2) 0.7075(2) 0.42914(10) 0.0657(6) Uani 1 1 d . . . . .
H45 H 0.5819 0.6425 0.4536 0.079 Uiso 1 1 calc R U . . .
C46 C 0.65950(17) 0.72220(17) 0.37476(10) 0.0535(4) Uani 1 1 d . . . . .
H46 H 0.7107 0.6670 0.3634 0.064 Uiso 1 1 calc R U . . .
C471 C 0.4188(4) 0.7963(4) 0.5067(2) 0.0506(11) Uani 0.579(8) 1 d . . P A 1
H471 H 0.3709 0.8559 0.5102 0.061 Uiso 0.579(8) 1 calc R U P A 1
C472 C 0.4511(5) 0.7489(7) 0.5099(3) 0.0517(16) Uani 0.421(8) 1 d . . P A 2
H472 H 0.4606 0.6777 0.5274 0.062 Uiso 0.421(8) 1 calc R U P A 2
C481 C 0.4094(3) 0.7213(4) 0.55137(19) 0.0613(14) Uani 0.579(8) 1 d . . P A 1
H48A H 0.4575 0.6619 0.5477 0.074 Uiso 0.579(8) 1 calc R U P A 1
H48B H 0.3545 0.7262 0.5875 0.074 Uiso 0.579(8) 1 calc R U P A 1
C482 C 0.3857(6) 0.8192(7) 0.5392(4) 0.080(2) Uani 0.421(8) 1 d . . P A 2
H48C H 0.3791 0.8879 0.5201 0.096 Uiso 0.421(8) 1 calc R U P A 2
H48D H 0.3446 0.8016 0.5797 0.096 Uiso 0.421(8) 1 calc R U P A 2
C1A C 0.33985(14) 0.32252(14) 0.01064(8) 0.0377(3) Uani 1 1 d . . . . .
H1A H 0.3773 0.3306 -0.0319 0.045 Uiso 1 1 calc R U . . .
C2A C 0.30305(15) 0.21712(14) 0.03156(8) 0.0424(4) Uani 1 1 d . . . . .
H2A H 0.3176 0.1534 0.0039 0.051 Uiso 1 1 calc R U . . .
C3A C 0.24520(15) 0.20358(13) 0.09236(9) 0.0422(3) Uani 1 1 d . . . . .
H3A H 0.2196 0.1305 0.1057 0.051 Uiso 1 1 calc R U . . .
C4A C 0.16188(15) 0.28473(14) 0.19770(9) 0.0430(4) Uani 1 1 d . . . . .
H4A H 0.1324 0.2125 0.2113 0.052 Uiso 1 1 calc R U . . .
C5A C 0.14499(15) 0.37527(14) 0.23792(8) 0.0421(3) Uani 1 1 d . . . . .
H5A H 0.1024 0.3655 0.2789 0.051 Uiso 1 1 calc R U . . .
C6A C 0.17835(16) 0.58069(15) 0.26261(9) 0.0446(4) Uani 1 1 d . . . . .
H6A H 0.1377 0.5729 0.3043 0.053 Uiso 1 1 calc R U . . .
C7A C 0.22562(19) 0.68566(16) 0.24444(10) 0.0517(4) Uani 1 1 d . . . . .
H7A H 0.2184 0.7491 0.2742 0.062 Uiso 1 1 calc R U . . .
C8A C 0.28348(17) 0.69975(13) 0.18328(9) 0.0459(4) Uani 1 1 d . . . . .
H8A H 0.3152 0.7726 0.1716 0.055 Uiso 1 1 calc R U . . .
C9A C 0.35030(14) 0.61875(13) 0.07425(8) 0.0384(3) Uani 1 1 d . . . . .
H9A H 0.3789 0.6910 0.0604 0.046 Uiso 1 1 calc R U . . .
C10A C 0.36217(14) 0.52847(13) 0.03264(8) 0.0361(3) Uani 1 1 d . . . . .
H10A H 0.3976 0.5386 -0.0103 0.043 Uiso 1 1 calc R U . . .
C11A C 0.26536(12) 0.40411(11) 0.11478(7) 0.0282(3) Uani 1 1 d . . . . .
C12A C 0.24962(12) 0.49944(11) 0.15792(7) 0.0291(3) Uani 1 1 d . . . . .
C1A1 C 0.32257(12) 0.41730(12) 0.05152(7) 0.0308(3) Uani 1 1 d . . . . .
C3A1 C 0.22378(13) 0.29546(12) 0.13454(8) 0.0347(3) Uani 1 1 d . . . . .
C5A1 C 0.18979(13) 0.48598(13) 0.22035(7) 0.0353(3) Uani 1 1 d . . . . .
C8A1 C 0.29532(13) 0.60791(12) 0.13906(8) 0.0340(3) Uani 1 1 d . . . . .
C1B C 0.82509(17) 0.62291(15) 0.51829(9) 0.0447(4) Uani 1 1 d . . . . .
H1B H 0.8810 0.6321 0.4825 0.054 Uiso 1 1 calc R U . . .
C2B C 0.77703(18) 0.51705(15) 0.53432(9) 0.0499(4) Uani 1 1 d . . . . .
H2B H 0.8010 0.4540 0.5096 0.060 Uiso 1 1 calc R U . . .
C3B C 0.69457(18) 0.50145(14) 0.58572(9) 0.0483(4) Uani 1 1 d . . . . .
H3B H 0.6621 0.4279 0.5956 0.058 Uiso 1 1 calc R U . . .
C4B C 0.57220(18) 0.58032(16) 0.67663(10) 0.0518(4) Uani 1 1 d . . . . .
H4B H 0.5357 0.5078 0.6864 0.062 Uiso 1 1 calc R U . . .
C5B C 0.54198(18) 0.66975(16) 0.71315(10) 0.0515(4) Uani 1 1 d . . . . .
H5B H 0.4839 0.6589 0.7478 0.062 Uiso 1 1 calc R U . . .
C6B C 0.56943(17) 0.87534(16) 0.74028(9) 0.0475(4) Uani 1 1 d . . . . .
H6B H 0.5140 0.8665 0.7764 0.057 Uiso 1 1 calc R U . . .
C7B C 0.62357(17) 0.98048(16) 0.72705(9) 0.0482(4) Uani 1 1 d . . . . .
H7B H 0.6064 1.0432 0.7548 0.058 Uiso 1 1 calc R U . . .
C8B C 0.70276(16) 0.99633(14) 0.67382(9) 0.0441(4) Uani 1 1 d . . . . .
H8B H 0.7383 1.0696 0.6650 0.053 Uiso 1 1 calc R U . . .
C9B C 0.80939(15) 0.91750(14) 0.57609(9) 0.0420(3) Uani 1 1 d . . . . .
H9B H 0.8420 0.9902 0.5647 0.050 Uiso 1 1 calc R U . . .
C10B C 0.83777(15) 0.82839(14) 0.53886(8) 0.0420(3) Uani 1 1 d . . . . .
H10B H 0.8893 0.8393 0.5013 0.050 Uiso 1 1 calc R U . . .
C11B C 0.70944(13) 0.70172(12) 0.60841(7) 0.0341(3) Uani 1 1 d . . . . .
C12B C 0.67804(13) 0.79620(13) 0.64754(7) 0.0343(3) Uani 1 1 d . . . . .
C1B1 C 0.79186(14) 0.71709(13) 0.55465(8) 0.0368(3) Uani 1 1 d . . . . .
C3B1 C 0.65839(16) 0.59221(14) 0.62327(8) 0.0414(3) Uani 1 1 d . . . . .
C5B1 C 0.59524(15) 0.78105(14) 0.70104(8) 0.0413(3) Uani 1 1 d . . . . .
C8B1 C 0.73045(14) 0.90484(13) 0.63303(8) 0.0363(3) Uani 1 1 d . . . . .
C1C C 1.0070(3) 0.5621(2) 0.00781(16) 0.0355(6) Uani 0.5 1 d . . P B -1
H1C1 H 1.0832 0.5844 0.0353 0.053 Uiso 0.5 1 calc R U P B -1
H1C2 H 0.9997 0.4825 -0.0065 0.053 Uiso 0.5 1 calc R U P B -1
H1C3 H 0.9361 0.5760 0.0348 0.053 Uiso 0.5 1 calc R U P B -1
O1C O 1.0096(3) 0.6208(3) -0.04655(19) 0.0736(9) Uani 0.5 1 d . . P B -1
H1C H 0.9411 0.6074 -0.0676 0.088 Uiso 0.5 1 calc R U P B -1


_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 N1 2.0535(13) . ?
Ni1 N2 2.0584(14) . ?
Ni1 N41 2.1146(15) . ?
Ni1 N21 2.1199(14) . ?
Ni1 N31 2.1247(14) . ?
Ni1 N11 2.1291(14) . ?
S1 C1 1.6271(15) . ?
S2 C2 1.6295(15) . ?
N1 C1 1.1580(19) . ?
N2 C2 1.159(2) . ?
N11 C16 1.341(2) . ?
N11 C12 1.341(2) . ?
N21 C22 1.341(2) . ?
N21 C26 1.3480(19) . ?
N31 C36 1.339(2) . ?
N31 C32 1.3460(19) . ?
N41 C42 1.340(3) . ?
N41 C46 1.340(2) . ?
C12 C13 1.373(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(3) . ?
C14 C17 1.474(3) . ?
C15 C16 1.371(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.303(4) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
C22 C23 1.373(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(2) . ?
C24 C27 1.471(2) . ?
C25 C26 1.372(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.306(3) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9500 . ?
C28 H28B 0.9500 . ?
C32 C33 1.377(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(2) . ?
C34 C37 1.467(2) . ?
C35 C36 1.377(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.319(3) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9500 . ?
C38 H38B 0.9500 . ?
C42 C43 1.377(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(4) . ?
C44 C472 1.463(6) . ?
C44 C471 1.549(5) . ?
C45 C46 1.384(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C471 C481 1.305(7) . ?
C471 H471 0.9500 . ?
C472 C482 1.302(11) . ?
C472 H472 0.9700 . ?
C481 H48A 0.9500 . ?
C481 H48B 0.9500 . ?
C482 H48C 0.9500 . ?
C482 H48D 0.9500 . ?
C1A C2A 1.381(2) . ?
C1A C1A1 1.397(2) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.382(2) . ?
C2A H2A 0.9500 . ?
C3A C3A1 1.396(2) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.348(2) . ?
C4A C3A1 1.441(2) . ?
C4A H4A 0.9500 . ?
C5A C5A1 1.435(2) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.382(3) . ?
C6A C5A1 1.396(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.389(3) . ?
C7A H7A 0.9500 . ?
C8A C8A1 1.391(2) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.347(2) . ?
C9A C8A1 1.435(2) . ?
C9A H9A 0.9500 . ?
C10A C1A1 1.436(2) . ?
C10A H10A 0.9500 . ?
C11A C3A1 1.4186(19) . ?
C11A C1A1 1.4215(18) . ?
C11A C12A 1.4221(19) . ?
C12A C5A1 1.4204(19) . ?
C12A C8A1 1.4204(19) . ?
C1B C2B 1.381(3) . ?
C1B C1B1 1.404(2) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.382(3) . ?
C2B H2B 0.9500 . ?
C3B C3B1 1.394(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.346(3) . ?
C4B C3B1 1.435(2) . ?
C4B H4B 0.9500 . ?
C5B C5B1 1.434(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.376(3) . ?
C6B C5B1 1.403(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.387(3) . ?
C7B H7B 0.9500 . ?
C8B C8B1 1.399(2) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.343(2) . ?
C9B C8B1 1.440(2) . ?
C9B H9B 0.9500 . ?
C10B C1B1 1.433(2) . ?
C10B H10B 0.9500 . ?
C11B C1B1 1.417(2) . ?
C11B C3B1 1.422(2) . ?
C11B C12B 1.425(2) . ?
C12B C8B1 1.415(2) . ?
C12B C5B1 1.415(2) . ?
C1C O1C 1.328(5) . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
O1C H1C 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 179.08(5) . . ?
N1 Ni1 N41 89.98(5) . . ?
N2 Ni1 N41 89.11(6) . . ?
N1 Ni1 N21 90.16(5) . . ?
N2 Ni1 N21 90.76(5) . . ?
N41 Ni1 N21 179.80(6) . . ?
N1 Ni1 N31 89.78(5) . . ?
N2 Ni1 N31 90.23(5) . . ?
N41 Ni1 N31 92.20(6) . . ?
N21 Ni1 N31 87.65(5) . . ?
N1 Ni1 N11 89.69(5) . . ?
N2 Ni1 N11 90.33(6) . . ?
N41 Ni1 N11 90.07(6) . . ?
N21 Ni1 N11 90.08(5) . . ?
N31 Ni1 N11 177.67(5) . . ?
C1 N1 Ni1 167.92(12) . . ?
C2 N2 Ni1 176.44(14) . . ?
C16 N11 C12 116.42(15) . . ?
C16 N11 Ni1 121.72(12) . . ?
C12 N11 Ni1 121.79(11) . . ?
C22 N21 C26 116.33(14) . . ?
C22 N21 Ni1 120.67(10) . . ?
C26 N21 Ni1 122.87(11) . . ?
C36 N31 C32 116.92(14) . . ?
C36 N31 Ni1 120.38(10) . . ?
C32 N31 Ni1 122.31(11) . . ?
C42 N41 C46 116.30(17) . . ?
C42 N41 Ni1 120.87(13) . . ?
C46 N41 Ni1 122.68(13) . . ?
N1 C1 S1 179.32(14) . . ?
N2 C2 S2 179.33(14) . . ?
N11 C12 C13 123.57(16) . . ?
N11 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C14 119.67(17) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 116.41(16) . . ?
C15 C14 C17 120.35(17) . . ?
C13 C14 C17 123.24(19) . . ?
C16 C15 C14 120.49(16) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N11 C16 C15 123.45(17) . . ?
N11 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C18 C17 C14 126.1(2) . . ?
C18 C17 H17 117.0 . . ?
C14 C17 H17 117.0 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
N21 C22 C23 123.90(14) . . ?
N21 C22 H22 118.0 . . ?
C23 C22 H22 118.0 . . ?
C22 C23 C24 119.80(15) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 116.35(15) . . ?
C25 C24 C27 120.90(15) . . ?
C23 C24 C27 122.74(16) . . ?
C26 C25 C24 120.44(14) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
N21 C26 C25 123.17(15) . . ?
N21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C28 C27 C24 126.10(17) . . ?
C28 C27 H27 117.0 . . ?
C24 C27 H27 117.0 . . ?
C27 C28 H28A 120.0 . . ?
C27 C28 H28B 120.0 . . ?
H28A C28 H28B 120.0 . . ?
N31 C32 C33 123.08(15) . . ?
N31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C34 120.04(14) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 116.45(15) . . ?
C35 C34 C37 119.99(15) . . ?
C33 C34 C37 123.56(15) . . ?
C36 C35 C34 120.13(15) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
N31 C36 C35 123.38(14) . . ?
N31 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C38 C37 C34 125.69(18) . . ?
C38 C37 H37 117.2 . . ?
C34 C37 H37 117.2 . . ?
C37 C38 H38A 120.0 . . ?
C37 C38 H38B 120.0 . . ?
H38A C38 H38B 120.0 . . ?
N41 C42 C43 123.8(2) . . ?
N41 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C42 C43 C44 119.9(2) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 116.48(19) . . ?
C45 C44 C472 104.9(4) . . ?
C43 C44 C472 138.5(4) . . ?
C45 C44 C471 132.3(3) . . ?
C43 C44 C471 111.2(3) . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
N41 C46 C45 123.2(2) . . ?
N41 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
C481 C471 C44 119.3(5) . . ?
C481 C471 H471 120.4 . . ?
C44 C471 H471 120.4 . . ?
C482 C472 C44 114.0(7) . . ?
C482 C472 H472 123.0 . . ?
C44 C472 H472 123.0 . . ?
C471 C481 H48A 120.0 . . ?
C471 C481 H48B 120.0 . . ?
H48A C481 H48B 120.0 . . ?
C472 C482 H48C 120.0 . . ?
C472 C482 H48D 120.0 . . ?
H48C C482 H48D 120.0 . . ?
C2A C1A C1A1 120.60(14) . . ?
C2A C1A H1A 119.7 . . ?
C1A1 C1A H1A 119.7 . . ?
C1A C2A C3A 120.56(14) . . ?
C1A C2A H2A 119.7 . . ?
C3A C2A H2A 119.7 . . ?
C2A C3A C3A1 121.13(15) . . ?
C2A C3A H3A 119.4 . . ?
C3A1 C3A H3A 119.4 . . ?
C5A C4A C3A1 121.21(14) . . ?
C5A C4A H4A 119.4 . . ?
C3A1 C4A H4A 119.4 . . ?
C4A C5A C5A1 121.53(14) . . ?
C4A C5A H5A 119.2 . . ?
C5A1 C5A H5A 119.2 . . ?
C7A C6A C5A1 120.64(15) . . ?
C7A C6A H6A 119.7 . . ?
C5A1 C6A H6A 119.7 . . ?
C6A C7A C8A 120.97(15) . . ?
C6A C7A H7A 119.5 . . ?
C8A C7A H7A 119.5 . . ?
C7A C8A C8A1 120.41(15) . . ?
C7A C8A H8A 119.8 . . ?
C8A1 C8A H8A 119.8 . . ?
C10A C9A C8A1 121.27(13) . . ?
C10A C9A H9A 119.4 . . ?
C8A1 C9A H9A 119.4 . . ?
C9A C10A C1A1 121.66(13) . . ?
C9A C10A H10A 119.2 . . ?
C1A1 C10A H10A 119.2 . . ?
C3A1 C11A C1A1 119.68(13) . . ?
C3A1 C11A C12A 120.23(12) . . ?
C1A1 C11A C12A 120.09(12) . . ?
C5A1 C12A C8A1 120.04(13) . . ?
C5A1 C12A C11A 119.92(13) . . ?
C8A1 C12A C11A 120.04(12) . . ?
C1A C1A1 C11A 119.19(13) . . ?
C1A C1A1 C10A 122.53(13) . . ?
C11A C1A1 C10A 118.28(13) . . ?
C3A C3A1 C11A 118.79(13) . . ?
C3A C3A1 C4A 122.76(14) . . ?
C11A C3A1 C4A 118.45(13) . . ?
C6A C5A1 C12A 118.81(14) . . ?
C6A C5A1 C5A 122.57(14) . . ?
C12A C5A1 C5A 118.61(13) . . ?
C8A C8A1 C12A 119.10(14) . . ?
C8A C8A1 C9A 122.34(14) . . ?
C12A C8A1 C9A 118.55(13) . . ?
C2B C1B C1B1 120.37(16) . . ?
C2B C1B H1B 119.8 . . ?
C1B1 C1B H1B 119.8 . . ?
C1B C2B C3B 120.96(16) . . ?
C1B C2B H2B 119.5 . . ?
C3B C2B H2B 119.5 . . ?
C2B C3B C3B1 120.92(16) . . ?
C2B C3B H3B 119.5 . . ?
C3B1 C3B H3B 119.5 . . ?
C5B C4B C3B1 121.40(16) . . ?
C5B C4B H4B 119.3 . . ?
C3B1 C4B H4B 119.3 . . ?
C4B C5B C5B1 121.65(16) . . ?
C4B C5B H5B 119.2 . . ?
C5B1 C5B H5B 119.2 . . ?
C7B C6B C5B1 120.67(16) . . ?
C7B C6B H6B 119.7 . . ?
C5B1 C6B H6B 119.7 . . ?
C6B C7B C8B 121.03(16) . . ?
C6B C7B H7B 119.5 . . ?
C8B C7B H7B 119.5 . . ?
C7B C8B C8B1 120.27(16) . . ?
C7B C8B H8B 119.9 . . ?
C8B1 C8B H8B 119.9 . . ?
C10B C9B C8B1 121.20(15) . . ?
C10B C9B H9B 119.4 . . ?
C8B1 C9B H9B 119.4 . . ?
C9B C10B C1B1 121.36(15) . . ?
C9B C10B H10B 119.3 . . ?
C1B1 C10B H10B 119.3 . . ?
C1B1 C11B C3B1 120.00(14) . . ?
C1B1 C11B C12B 119.84(14) . . ?
C3B1 C11B C12B 120.16(14) . . ?
C8B1 C12B C5B1 120.23(14) . . ?
C8B1 C12B C11B 119.84(13) . . ?
C5B1 C12B C11B 119.93(14) . . ?
C1B C1B1 C11B 118.97(15) . . ?
C1B C1B1 C10B 122.17(15) . . ?
C11B C1B1 C10B 118.85(14) . . ?
C3B C3B1 C11B 118.74(15) . . ?
C3B C3B1 C4B 122.98(16) . . ?
C11B C3B1 C4B 118.28(15) . . ?
C6B C5B1 C12B 118.70(16) . . ?
C6B C5B1 C5B 122.78(16) . . ?
C12B C5B1 C5B 118.52(15) . . ?
C8B C8B1 C12B 119.06(15) . . ?
C8B C8B1 C9B 122.19(15) . . ?
C12B C8B1 C9B 118.75(14) . . ?
O1C C1C H1C1 109.5 . . ?
O1C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
O1C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
C1C O1C H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 N11 C12 C13 0.1(3) . . . . ?
Ni1 N11 C12 C13 176.91(14) . . . . ?
N11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C12 C13 C14 C17 179.95(17) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C17 C14 C15 C16 -179.76(17) . . . . ?
C12 N11 C16 C15 0.2(3) . . . . ?
Ni1 N11 C16 C15 -176.68(14) . . . . ?
C14 C15 C16 N11 0.0(3) . . . . ?
C15 C14 C17 C18 -160.5(2) . . . . ?
C13 C14 C17 C18 20.1(3) . . . . ?
C26 N21 C22 C23 -0.2(2) . . . . ?
Ni1 N21 C22 C23 -176.19(13) . . . . ?
N21 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C25 1.0(2) . . . . ?
C22 C23 C24 C27 -177.93(15) . . . . ?
C23 C24 C25 C26 -1.1(2) . . . . ?
C27 C24 C25 C26 177.87(15) . . . . ?
C22 N21 C26 C25 0.1(2) . . . . ?
Ni1 N21 C26 C25 176.01(12) . . . . ?
C24 C25 C26 N21 0.5(2) . . . . ?
C25 C24 C27 C28 -165.42(19) . . . . ?
C23 C24 C27 C28 13.4(3) . . . . ?
C36 N31 C32 C33 0.1(2) . . . . ?
Ni1 N31 C32 C33 172.94(12) . . . . ?
N31 C32 C33 C34 0.0(2) . . . . ?
C32 C33 C34 C35 -0.3(2) . . . . ?
C32 C33 C34 C37 179.57(15) . . . . ?
C33 C34 C35 C36 0.6(2) . . . . ?
C37 C34 C35 C36 -179.30(15) . . . . ?
C32 N31 C36 C35 0.2(2) . . . . ?
Ni1 N31 C36 C35 -172.79(13) . . . . ?
C34 C35 C36 N31 -0.6(3) . . . . ?
C35 C34 C37 C38 168.65(17) . . . . ?
C33 C34 C37 C38 -11.2(3) . . . . ?
C46 N41 C42 C43 2.5(3) . . . . ?
Ni1 N41 C42 C43 -173.08(16) . . . . ?
N41 C42 C43 C44 -1.6(3) . . . . ?
C42 C43 C44 C45 -0.8(3) . . . . ?
C42 C43 C44 C472 175.1(4) . . . . ?
C42 C43 C44 C471 179.0(2) . . . . ?
C43 C44 C45 C46 2.1(3) . . . . ?
C472 C44 C45 C46 -175.1(3) . . . . ?
C471 C44 C45 C46 -177.7(3) . . . . ?
C42 N41 C46 C45 -1.1(3) . . . . ?
Ni1 N41 C46 C45 174.38(14) . . . . ?
C44 C45 C46 N41 -1.2(3) . . . . ?
C45 C44 C471 C481 3.9(5) . . . . ?
C43 C44 C471 C481 -175.9(3) . . . . ?
C45 C44 C472 C482 173.9(5) . . . . ?
C43 C44 C472 C482 -2.3(7) . . . . ?
C1A1 C1A C2A C3A 1.9(2) . . . . ?
C1A C2A C3A C3A1 -0.8(3) . . . . ?
C3A1 C4A C5A C5A1 -1.2(3) . . . . ?
C5A1 C6A C7A C8A 1.2(3) . . . . ?
C6A C7A C8A C8A1 -0.2(3) . . . . ?
C8A1 C9A C10A C1A1 -1.1(2) . . . . ?
C3A1 C11A C12A C5A1 -1.3(2) . . . . ?
C1A1 C11A C12A C5A1 178.50(13) . . . . ?
C3A1 C11A C12A C8A1 177.75(13) . . . . ?
C1A1 C11A C12A C8A1 -2.4(2) . . . . ?
C2A C1A C1A1 C11A -0.6(2) . . . . ?
C2A C1A C1A1 C10A 178.38(14) . . . . ?
C3A1 C11A C1A1 C1A -1.7(2) . . . . ?
C12A C11A C1A1 C1A 178.45(13) . . . . ?
C3A1 C11A C1A1 C10A 179.20(13) . . . . ?
C12A C11A C1A1 C10A -0.61(19) . . . . ?
C9A C10A C1A1 C1A -176.61(14) . . . . ?
C9A C10A C1A1 C11A 2.4(2) . . . . ?
C2A C3A C3A1 C11A -1.6(2) . . . . ?
C2A C3A C3A1 C4A 178.89(16) . . . . ?
C1A1 C11A C3A1 C3A 2.8(2) . . . . ?
C12A C11A C3A1 C3A -177.37(14) . . . . ?
C1A1 C11A C3A1 C4A -177.63(13) . . . . ?
C12A C11A C3A1 C4A 2.2(2) . . . . ?
C5A C4A C3A1 C3A 178.59(17) . . . . ?
C5A C4A C3A1 C11A -0.9(2) . . . . ?
C7A C6A C5A1 C12A -0.7(3) . . . . ?
C7A C6A C5A1 C5A 178.36(17) . . . . ?
C8A1 C12A C5A1 C6A -0.7(2) . . . . ?
C11A C12A C5A1 C6A 178.34(14) . . . . ?
C8A1 C12A C5A1 C5A -179.85(14) . . . . ?
C11A C12A C5A1 C5A -0.8(2) . . . . ?
C4A C5A C5A1 C6A -177.03(17) . . . . ?
C4A C5A C5A1 C12A 2.1(2) . . . . ?
C7A C8A C8A1 C12A -1.2(3) . . . . ?
C7A C8A C8A1 C9A 177.64(17) . . . . ?
C5A1 C12A C8A1 C8A 1.7(2) . . . . ?
C11A C12A C8A1 C8A -177.36(14) . . . . ?
C5A1 C12A C8A1 C9A -177.22(13) . . . . ?
C11A C12A C8A1 C9A 3.7(2) . . . . ?
C10A C9A C8A1 C8A 179.14(16) . . . . ?
C10A C9A C8A1 C12A -2.0(2) . . . . ?
C1B1 C1B C2B C3B 0.7(3) . . . . ?
C1B C2B C3B C3B1 -0.6(3) . . . . ?
C3B1 C4B C5B C5B1 -0.7(3) . . . . ?
C5B1 C6B C7B C8B 1.4(3) . . . . ?
C6B C7B C8B C8B1 -0.9(3) . . . . ?
C8B1 C9B C10B C1B1 -0.7(3) . . . . ?
C1B1 C11B C12B C8B1 -0.7(2) . . . . ?
C3B1 C11B C12B C8B1 179.18(14) . . . . ?
C1B1 C11B C12B C5B1 179.67(14) . . . . ?
C3B1 C11B C12B C5B1 -0.4(2) . . . . ?
C2B C1B C1B1 C11B 0.7(2) . . . . ?
C2B C1B C1B1 C10B -178.81(17) . . . . ?
C3B1 C11B C1B1 C1B -2.2(2) . . . . ?
C12B C11B C1B1 C1B 177.72(14) . . . . ?
C3B1 C11B C1B1 C10B 177.32(15) . . . . ?
C12B C11B C1B1 C10B -2.8(2) . . . . ?
C9B C10B C1B1 C1B -176.98(16) . . . . ?
C9B C10B C1B1 C11B 3.5(2) . . . . ?
C2B C3B C3B1 C11B -1.0(3) . . . . ?
C2B C3B C3B1 C4B 179.37(18) . . . . ?
C1B1 C11B C3B1 C3B 2.3(2) . . . . ?
C12B C11B C3B1 C3B -177.59(15) . . . . ?
C1B1 C11B C3B1 C4B -177.99(15) . . . . ?
C12B C11B C3B1 C4B 2.1(2) . . . . ?
C5B C4B C3B1 C3B 178.09(19) . . . . ?
C5B C4B C3B1 C11B -1.6(3) . . . . ?
C7B C6B C5B1 C12B 0.0(3) . . . . ?
C7B C6B C5B1 C5B 179.49(18) . . . . ?
C8B1 C12B C5B1 C6B -1.9(2) . . . . ?
C11B C12B C5B1 C6B 177.74(15) . . . . ?
C8B1 C12B C5B1 C5B 178.62(15) . . . . ?
C11B C12B C5B1 C5B -1.8(2) . . . . ?
C4B C5B C5B1 C6B -177.15(19) . . . . ?
C4B C5B C5B1 C12B 2.4(3) . . . . ?
C7B C8B C8B1 C12B -1.0(2) . . . . ?
C7B C8B C8B1 C9B 178.23(16) . . . . ?
C5B1 C12B C8B1 C8B 2.3(2) . . . . ?
C11B C12B C8B1 C8B -177.26(14) . . . . ?
C5B1 C12B C8B1 C9B -176.87(14) . . . . ?
C11B C12B C8B1 C9B 3.5(2) . . . . ?
C10B C9B C8B1 C8B 177.95(16) . . . . ?
C10B C9B C8B1 C12B -2.9(2) . . . . ?

_refine_diff_density_max         0.787
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.050

