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

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

data_bn_niwnic
_database_code_depnum_ccdc_archive 'CCDC 1026703'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_date             2015-03-18T11:27:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
'catena-(hexakis(?2-cyanido)-decacyanido-tris(1,4,8,11-tetraazacyclotetra  decane)-tri-nickel-di-tungsten solvate)'
_chemical_formula_moiety         'C48 H96 N28 Ni3 O10 W2'
_chemical_formula_sum            'C48 H96 N28 Ni3 O10 W2'
_chemical_formula_weight         1769.35

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   32.105(5)
_cell_length_b                   15.068(5)
_cell_length_c                   9.331(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.772(5)
_cell_angle_gamma                90
_cell_volume                     4514(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17706
_cell_measurement_theta_min      2.9808
_cell_measurement_theta_max      28.5855

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

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             1784
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.383
_shelx_estimated_absorpt_T_max   0.91

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 10.3756
_diffrn_orient_matrix_ub_11      0.0200486
_diffrn_orient_matrix_ub_12      -0.0133589
_diffrn_orient_matrix_ub_13      -0.0226396
_diffrn_orient_matrix_ub_21      0.0055584
_diffrn_orient_matrix_ub_22      -0.0105605
_diffrn_orient_matrix_ub_23      0.0718193
_diffrn_orient_matrix_ub_31      -0.0074384
_diffrn_orient_matrix_ub_32      -0.0438864
_diffrn_orient_matrix_ub_33      -0.0104017
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_number            31680
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.179
_diffrn_reflns_theta_max         28.647
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.929
_reflns_number_total             5594
_reflns_number_gt                5043
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'

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

_atom_sites_solution_hydrogens   mixed

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

_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)+(0.0536P)²+3.5599P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5594
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.101

#----------------------------------------------------------------------------#
# SQUEEZE RESULTS (APPEND TO CIF)
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.014 406 41 ' '
2 0.500 0.000 -0.015 406 41 ' '
_platon_squeeze_details          
;
;
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.34833(2) 0.5 0.75138(2) 0.03225(7) Uani 1 d . .
Ni2 Ni 0.25 0.75 0.5 0.04003(14) Uani 1 d . .
Ni4 Ni 0.5 0.5 1 0.0414(2) Uani 1 d . .
C11 C 0.35335(11) 0.6178(3) 0.8827(4) 0.0473(8) Uani 1 d . .
N11 N 0.35760(13) 0.6803(3) 0.9513(5) 0.0723(11) Uani 1 d . .
C13 C 0.30529(10) 0.5887(2) 0.6421(3) 0.0373(7) Uani 1 d . .
N13 N 0.28370(10) 0.6401(2) 0.5909(3) 0.0471(7) Uani 1 d . .
C16 C 0.40915(16) 0.5 0.8517(6) 0.0512(12) Uani 1 d . .
N16 N 0.44110(15) 0.5 0.9054(6) 0.0682(14) Uani 1 d . .
C14 C 0.38501(11) 0.5862(3) 0.6175(4) 0.0502(9) Uani 1 d . .
N14 N 0.40484(13) 0.6316(3) 0.5515(5) 0.0811(13) Uani 1 d . .
C15 C 0.29399(16) 0.5 0.8869(5) 0.0450(11) Uani 1 d . .
N15 N 0.26554(17) 0.5 0.9596(6) 0.0685(14) Uani 1 d . .
N21 N 0.26084(13) 0.6981(3) 0.2990(4) 0.0687(11) Uani 1 d . .
H21 H 0.2771 0.6434 0.3142 0.103 Uiso 1 d . .
C22 C 0.2942(2) 0.7543(4) 0.2396(6) 0.095(2) Uani 1 d . .
H22A H 0.2824 0.8093 0.2034 0.114 Uiso 1 calc . .
H22B H 0.3073 0.7238 0.1605 0.114 Uiso 1 calc . .
C23 C 0.32624(18) 0.7743(4) 0.3539(8) 0.099(2) Uani 1 d . .
H23A H 0.3396 0.7199 0.3859 0.118 Uiso 1 calc . .
H23B H 0.3475 0.8135 0.3164 0.118 Uiso 1 calc . .
N24 N 0.30503(11) 0.8171(2) 0.4739(5) 0.0667(10) Uani 1 d . .
H24 H 0.2979 0.8813 0.4415 0.1 Uiso 1 d . .
C26 C 0.3068(3) 0.8667(4) 0.7299(9) 0.121(3) Uani 1 d . .
H26A H 0.3266 0.884 0.8043 0.145 Uiso 1 calc . .
H26B H 0.2934 0.9204 0.6956 0.145 Uiso 1 calc . .
C25 C 0.33135(17) 0.8275(4) 0.6065(8) 0.101(2) Uani 1 d . .
H25A H 0.3548 0.8658 0.5859 0.121 Uiso 1 calc . .
H25B H 0.3423 0.77 0.6347 0.121 Uiso 1 calc . .
C27 C 0.2244(2) 0.6874(4) 0.2052(6) 0.098(2) Uani 1 d . .
H27A H 0.2127 0.7454 0.1834 0.117 Uiso 1 calc . .
H27B H 0.2328 0.6605 0.1157 0.117 Uiso 1 calc . .
N31 N 0.5292(4) 0.5 0.8026(14) 0.220(9) Uani 1 d . .
N32 N 0.5 0.6343(10) 1 0.32(2) Uani 1 d . .
C34 C 0.5208(6) 0.577(2) 0.7149(15) 0.317(19) Uani 0.8333 d . .
C37 C 0.4933(11) 0.6851(9) 1.096(3) 0.324(18) Uani 0.8333 d . .
C36 C 0.5289(13) 0.616(2) 0.814(4) 0.36(2) Uani 0.8333 d . .
O1 O 0.29260(17) 0.5 1.2606(6) 0.0827(14) Uiso 1 d . .
C2 C 0.3370(3) 0.5 1.2595(9) 0.091(2) Uiso 1 d . .
O3 O 0.4551(2) 0.7929(6) 0.5131(8) 0.136(3) Uiso 0.75 d . .
O4 O 0.3020(4) 1 0.3017(15) 0.104(4) Uiso 0.5 d . .
O5 O 0.3247(5) 1 0.3610(16) 0.108(4) Uiso 0.5 d . .
O6 O 0.3906(3) 0.8546(6) 1.0167(10) 0.105(3) Uiso 0.5 d . .
O7 O 0.3327(4) 1 0.0724(14) 0.101(4) Uiso 0.5 d . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C16 2.154(5) . ?
W1 C11 2.161(4) 6_565 ?
W1 C11 2.161(4) . ?
W1 C14 2.162(4) . ?
W1 C14 2.162(4) 6_565 ?
W1 C13 2.167(3) 6_565 ?
W1 C13 2.167(3) . ?
W1 C15 2.168(5) . ?
Ni2 N24 2.053(4) 7_566 ?
Ni2 N24 2.053(4) . ?
Ni2 N21 2.066(4) 7_566 ?
Ni2 N21 2.066(4) . ?
Ni2 N13 2.146(3) . ?
Ni2 N13 2.146(3) 7_566 ?
Ni4 N32 2.024(15) 5_667 ?
Ni4 N32 2.024(15) . ?
Ni4 N16 2.076(5) 5_667 ?
Ni4 N16 2.076(5) . ?
Ni4 N31 2.078(14) 5_667 ?
Ni4 N31 2.078(14) . ?
C11 N11 1.146(5) . ?
C13 N13 1.141(4) . ?
C16 N16 1.136(7) . ?
C14 N14 1.125(5) . ?
C15 N15 1.145(7) . ?
N21 C27 1.461(7) . ?
N21 C22 1.480(7) . ?
N21 H21 0.9856 . ?
C22 C23 1.502(9) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 N24 1.468(7) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
N24 C25 1.497(7) . ?
N24 H24 1.0377 . ?
C26 C27 1.432(11) 7_566 ?
C26 C25 1.523(10) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C27 C26 1.432(11) 7_566 ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
N31 C34 1.45(2) 6_565 ?
N31 C34 1.45(2) . ?
N31 C36 1.75(3) . ?
N31 C36 1.75(3) 6_565 ?
N32 C37 1.20(2) . ?
N32 C37 1.20(2) 2_657 ?
C34 C36 1.12(3) . ?
C37 C36 1.52(4) 2_657 ?
C37 C37 1.84(6) 2_657 ?
C36 C37 1.52(4) 2_657 ?
O1 C2 1.425(10) . ?
O4 O5 0.908(16) . ?

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
C16 W1 C11 72.14(13) . 6_565 ?
C16 W1 C11 72.14(13) . . ?
C11 W1 C11 110.4(2) 6_565 . ?
C16 W1 C14 75.73(17) . . ?
C11 W1 C14 141.61(14) 6_565 . ?
C11 W1 C14 78.31(16) . . ?
C16 W1 C14 75.73(17) . 6_565 ?
C11 W1 C14 78.31(15) 6_565 6_565 ?
C11 W1 C14 141.62(14) . 6_565 ?
C14 W1 C14 73.8(2) . 6_565 ?
C16 W1 C13 140.63(9) . 6_565 ?
C11 W1 C13 78.62(13) 6_565 6_565 ?
C11 W1 C13 144.59(13) . 6_565 ?
C14 W1 C13 116.58(14) . 6_565 ?
C14 W1 C13 72.95(13) 6_565 6_565 ?
C16 W1 C13 140.63(9) . . ?
C11 W1 C13 144.59(13) 6_565 . ?
C11 W1 C13 78.62(13) . . ?
C14 W1 C13 72.95(13) . . ?
C14 W1 C13 116.59(14) 6_565 . ?
C13 W1 C13 76.13(17) 6_565 . ?
C16 W1 C15 118.6(2) . . ?
C11 W1 C15 73.96(12) 6_565 . ?
C11 W1 C15 73.96(12) . . ?
C14 W1 C15 141.79(11) . . ?
C14 W1 C15 141.79(11) 6_565 . ?
C13 W1 C15 76.19(14) 6_565 . ?
C13 W1 C15 76.18(14) . . ?
N24 Ni2 N24 180 7_566 . ?
N24 Ni2 N21 85.60(18) 7_566 7_566 ?
N24 Ni2 N21 94.40(18) . 7_566 ?
N24 Ni2 N21 94.40(18) 7_566 . ?
N24 Ni2 N21 85.60(18) . . ?
N21 Ni2 N21 180 7_566 . ?
N24 Ni2 N13 90.18(13) 7_566 . ?
N24 Ni2 N13 89.82(13) . . ?
N21 Ni2 N13 91.36(13) 7_566 . ?
N21 Ni2 N13 88.64(13) . . ?
N24 Ni2 N13 89.81(13) 7_566 7_566 ?
N24 Ni2 N13 90.19(13) . 7_566 ?
N21 Ni2 N13 88.64(13) 7_566 7_566 ?
N21 Ni2 N13 91.36(13) . 7_566 ?
N13 Ni2 N13 180 . 7_566 ?
N32 Ni4 N32 180 5_667 . ?
N32 Ni4 N16 90 5_667 5_667 ?
N32 Ni4 N16 90 . 5_667 ?
N32 Ni4 N16 90 5_667 . ?
N32 Ni4 N16 90 . . ?
N16 Ni4 N16 180 5_667 . ?
N32 Ni4 N31 90 5_667 5_667 ?
N32 Ni4 N31 90 . 5_667 ?
N16 Ni4 N31 92.5(3) 5_667 5_667 ?
N16 Ni4 N31 87.5(3) . 5_667 ?
N32 Ni4 N31 90 5_667 . ?
N32 Ni4 N31 90 . . ?
N16 Ni4 N31 87.5(3) 5_667 . ?
N16 Ni4 N31 92.5(3) . . ?
N31 Ni4 N31 180 5_667 . ?
N11 C11 W1 177.4(4) . . ?
N13 C13 W1 175.1(3) . . ?
C13 N13 Ni2 171.9(3) . . ?
N16 C16 W1 179.6(6) . . ?
C16 N16 Ni4 179.0(6) . . ?
N14 C14 W1 177.9(4) . . ?
N15 C15 W1 179.3(5) . . ?
C27 N21 C22 114.7(5) . . ?
C27 N21 Ni2 116.2(3) . . ?
C22 N21 Ni2 104.8(3) . . ?
C27 N21 H21 114.4 . . ?
C22 N21 H21 98.5 . . ?
Ni2 N21 H21 106.3 . . ?
N21 C22 C23 110.0(4) . . ?
N21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
N21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N24 C23 C22 108.1(4) . . ?
N24 C23 H23A 110.1 . . ?
C22 C23 H23A 110.1 . . ?
N24 C23 H23B 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C23 N24 C25 114.5(5) . . ?
C23 N24 Ni2 106.4(4) . . ?
C25 N24 Ni2 115.5(4) . . ?
C23 N24 H24 106.8 . . ?
C25 N24 H24 105.2 . . ?
Ni2 N24 H24 107.9 . . ?
C27 C26 C25 118.1(5) 7_566 . ?
C27 C26 H26A 107.8 7_566 . ?
C25 C26 H26A 107.8 . . ?
C27 C26 H26B 107.8 7_566 . ?
C25 C26 H26B 107.8 . . ?
H26A C26 H26B 107.1 . . ?
N24 C25 C26 112.0(4) . . ?
N24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
N24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C26 C27 N21 111.6(5) 7_566 . ?
C26 C27 H27A 109.3 7_566 . ?
N21 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 7_566 . ?
N21 C27 H27B 109.3 . . ?
H27A C27 H27B 108 . . ?
C34 N31 C34 107(2) 6_565 . ?
C34 N31 C36 146.7(19) 6_565 . ?
C34 N31 C36 39.4(12) . . ?
C34 N31 C36 39.4(12) 6_565 6_565 ?
C34 N31 C36 146.7(19) . 6_565 ?
C36 N31 C36 173(3) . 6_565 ?
C34 N31 Ni4 114.7(12) 6_565 . ?
C34 N31 Ni4 114.7(12) . . ?
C36 N31 Ni4 86.9(15) . . ?
C36 N31 Ni4 86.9(15) 6_565 . ?
C37 N32 C37 100(3) . 2_657 ?
C37 N32 Ni4 129.8(13) . . ?
C37 N32 Ni4 129.8(13) 2_657 . ?
C36 C34 N31 85(2) . . ?
N32 C37 C36 94.0(17) . 2_657 ?
N32 C37 C37 39.8(13) . 2_657 ?
C36 C37 C37 131(2) 2_657 2_657 ?
C34 C36 C37 135(4) . 2_657 ?
C34 C36 N31 55(2) . . ?
C37 C36 N31 136(3) 2_657 . ?

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
C27 N21 C22 C23 169.6(4) . . . . ?
Ni2 N21 C22 C23 41.0(5) . . . . ?
N21 C22 C23 N24 -57.1(6) . . . . ?
C22 C23 N24 C25 170.2(4) . . . . ?
C22 C23 N24 Ni2 41.4(5) . . . . ?
C23 N24 C25 C26 -176.3(5) . . . . ?
Ni2 N24 C25 C26 -52.1(6) . . . . ?
C27 C26 C25 N24 70.3(7) 7_566 . . . ?
C22 N21 C27 C26 -179.2(5) . . . 7_566 ?
Ni2 N21 C27 C26 -56.6(5) . . . 7_566 ?
C34 N31 C34 C36 178(2) 6_565 . . . ?
C36 N31 C34 C36 175(5) 6_565 . . . ?
Ni4 N31 C34 C36 49(3) . . . . ?
C37 N32 C37 C36 161(3) 2_657 . . 2_657 ?
Ni4 N32 C37 C36 -19(3) . . . 2_657 ?
Ni4 N32 C37 C37 179.998(15) . . . 2_657 ?
N31 C34 C36 C37 -123(5) . . . 2_657 ?
C34 N31 C36 C34 -4(4) 6_565 . . . ?
Ni4 N31 C36 C34 -137(2) . . . . ?
C34 N31 C36 C37 118(4) 6_565 . . 2_657 ?
C34 N31 C36 C37 122(5) . . . 2_657 ?
Ni4 N31 C36 C37 -15(3) . . . 2_657 ?


_shelxl_version_number           2012-9

