#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7210038
loop_
_publ_author_name
'Wong-Ng, W.'
'Culp, J. T.'
'Chen, Y. S.'
'Zavalij, P.'
'Espinal, L.'
'Siderius, D. W.'
'Allen, A. J.'
'Scheins, S.'
'Matranga, C.'
_publ_section_title
;
 Improved synthesis and crystal structure of the flexible pillared layer
 porous coordination polymer: Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN)4]
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4684
_journal_paper_doi               10.1039/c3ce00017f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C16 H10 N6 Ni2, C6 H5 N, C2 H6 O'
_chemical_formula_sum            'C24 H25 N7 Ni2 O3 S'
_chemical_formula_weight         608.99
_chemical_melting_point          ?
_chemical_name_common            Bpene
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.141(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5941(12)
_cell_length_b                   14.3621(12)
_cell_length_c                   14.2561(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2767.4(4)
_computing_cell_refinement       'APEX2 (Bruker, 2010);SAINT(Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT(Bruker,2009);XPREF(Sheldrick, 2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BRUKER SMART APEX2 CCD'
_diffrn_measurement_method       'Phi Scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_sigmaI/netI    0.1084
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76186
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.31
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.8043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS;(Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.016
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.006
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0108(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         13373
_refine_ls_number_restraints     593
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                5064
_reflns_number_total             13373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00017f.txt
_cod_data_source_block           BpeneWongNg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7210038
#BEGIN Tags that were not found in dictionaries:
_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.
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.5000 0.5000 0.00759(6) Uani 1 2 d S . .
C1 C -0.00012(15) 0.65890(14) 0.34200(15) 0.0124(5) Uani 1 1 d . . .
N1 N -0.00502(13) 0.60263(12) 0.39871(12) 0.0138(4) Uani 1 1 d . A .
Ni2 Ni 0.0000 0.5000 0.0000 0.00847(6) Uani 1 2 d S . .
C2 C 0.01859(15) 0.34100(14) 0.15853(15) 0.0122(5) Uani 1 1 d . . .
N2 N 0.01852(13) 0.39794(12) 0.10138(12) 0.0134(4) Uani 1 1 d . . .
Ni3 Ni 0.00927(3) 0.7500 0.25105(3) 0.00875(9) Uani 1 2 d S . .
C3 C 0.01662(15) 0.65763(14) 0.16012(15) 0.0099(5) Uani 1 1 d . . .
N3 N 0.01886(13) 0.60055(12) 0.10370(13) 0.0137(4) Uani 1 1 d . A .
Ni4 Ni 0.01008(3) 0.2500 0.25005(3) 0.00919(10) Uani 1 2 d S . .
C4 C -0.00125(16) 0.34214(15) 0.33993(15) 0.0131(5) Uani 1 1 d . . .
N4 N -0.00890(13) 0.39978(13) 0.39551(13) 0.0144(4) Uani 1 1 d . A .
N11 N 0.15497(17) 0.49345(18) 0.50892(16) 0.0125(5) Uani 0.724(2) 1 d PDU A 1
C11 C 0.20997(18) 0.48883(15) 0.59274(19) 0.0157(6) Uani 0.724(2) 1 d PDU A 1
H11 H 0.1772 0.4852 0.6483 0.019 Uiso 0.724(2) 1 calc PR A 1
C12 C 0.31223(17) 0.48913(17) 0.6018(2) 0.0205(7) Uani 0.724(2) 1 d PDU A 1
H12 H 0.3481 0.4856 0.6626 0.025 Uiso 0.724(2) 1 calc PR A 1
C13 C 0.36267(17) 0.4947(3) 0.5222(2) 0.0223(6) Uani 0.724(2) 1 d PDU A 1
C14 C 0.30560(17) 0.4985(3) 0.4355(2) 0.0242(6) Uani 0.724(2) 1 d PDU A 1
H14 H 0.3365 0.5010 0.3788 0.029 Uiso 0.724(2) 1 calc PR A 1
C15 C 0.20370(17) 0.4987(3) 0.4320(2) 0.0198(6) Uani 0.724(2) 1 d PDU A 1
H15 H 0.1661 0.5028 0.3720 0.024 Uiso 0.724(2) 1 calc PR A 1
C16 C 0.47170(17) 0.4950(3) 0.5335(2) 0.0277(7) Uani 0.724(2) 1 d PDU . 1
H16 H 0.5035 0.4872 0.5956 0.033 Uiso 0.724(2) 1 calc PR A 1
N11A N 0.1540(5) 0.5036(7) 0.4885(4) 0.0125(5) Uani 0.276(2) 1 d PD A 2
C11A C 0.1886(4) 0.5062(10) 0.4041(5) 0.0198(6) Uani 0.276(2) 1 d PD A 2
H11A H 0.1428 0.5052 0.3489 0.024 Uiso 0.276(2) 1 calc PR A 2
C12A C 0.2889(4) 0.5103(8) 0.3946(5) 0.0242(6) Uani 0.276(2) 1 d PD A 2
H12A H 0.3112 0.5211 0.3346 0.029 Uiso 0.276(2) 1 calc PR A 2
C13A C 0.3565(4) 0.4985(10) 0.4739(4) 0.0223(6) Uani 0.276(2) 1 d PD A 2
C14A C 0.3211(4) 0.4906(8) 0.5611(5) 0.0205(7) Uani 0.276(2) 1 d PD A 2
H14A H 0.3654 0.4841 0.6170 0.025 Uiso 0.276(2) 1 calc PR A 2
C15A C 0.2192(4) 0.4925(7) 0.5649(5) 0.0157(6) Uani 0.276(2) 1 d PD A 2
H15A H 0.1948 0.4855 0.6245 0.019 Uiso 0.276(2) 1 calc PR A 2
C16A C 0.4640(4) 0.5020(8) 0.4648(6) 0.0277(7) Uani 0.276(2) 1 d PD . 2
H16A H 0.4832 0.5075 0.4029 0.033 Uiso 0.276(2) 1 calc PR A 2
N21 N 0.15307(10) 0.49950(15) -0.01238(10) 0.0146(3) Uani 1 1 d DU . .
C21 C 0.18930(13) 0.50709(18) -0.09579(14) 0.0215(4) Uani 1 1 d DU . .
H21 H 0.1442 0.5115 -0.1513 0.026 Uiso 1 1 calc R . .
C22 C 0.28944(13) 0.50879(19) -0.10455(16) 0.0275(5) Uani 1 1 d DU . .
H22 H 0.3118 0.5152 -0.1651 0.033 Uiso 1 1 calc R . .
C23 C 0.35770(13) 0.5011(2) -0.02488(15) 0.0260(5) Uani 1 1 d DU . .
C24 C 0.31954(13) 0.49218(18) 0.06171(16) 0.0262(5) Uani 1 1 d DU . .
H24 H 0.3629 0.4867 0.1183 0.031 Uiso 1 1 calc R . .
C25 C 0.21825(13) 0.49129(17) 0.06453(15) 0.0197(4) Uani 1 1 d DU . .
H25 H 0.1936 0.4845 0.1240 0.024 Uiso 1 1 calc R . .
C26 C 0.46443(13) 0.5041(2) -0.03501(19) 0.0333(6) Uani 1 1 d DU . .
H26 H 0.4834 0.5124 -0.0967 0.040 Uiso 1 1 calc R . .
N31 N 0.3483(4) 0.2500 0.4229(4) 0.0339(13) Uani 0.2676(12) 1 d PDU B 1
C31 C 0.4232(4) 0.2500 0.4923(4) 0.0312(13) Uani 0.2676(12) 1 d PDU B 1
H31 H 0.4893 0.2500 0.4762 0.037 Uiso 0.2676(12) 1 calc PR B 1
C32 C 0.4074(4) 0.2500 0.5873(4) 0.0256(11) Uani 0.2676(12) 1 d PDU B 1
H32 H 0.4621 0.2500 0.6348 0.031 Uiso 0.2676(12) 1 calc PR B 1
C33 C 0.3110(3) 0.2500 0.6126(4) 0.0179(11) Uani 0.2676(12) 1 d PDU B 1
C34 C 0.2333(4) 0.2500 0.5415(4) 0.0173(12) Uani 0.2676(12) 1 d PDU B 1
H34 H 0.1664 0.2500 0.5553 0.021 Uiso 0.2676(12) 1 calc PR B 1
C35 C 0.2572(4) 0.2500 0.4483(4) 0.0314(15) Uani 0.2676(12) 1 d PDU B 1
H35 H 0.2040 0.2500 0.3994 0.038 Uiso 0.2676(12) 1 calc PR B 1
C36 C 0.2883(4) 0.2500 0.7118(4) 0.0230(10) Uani 0.2676(12) 1 d PDU B 1
H36 H 0.2205 0.2500 0.7222 0.028 Uiso 0.2676(12) 1 calc PR B 1
N41 N 0.2951(4) 0.2500 1.0774(4) 0.0306(12) Uani 0.2676(12) 1 d PDU B 1
C41 C 0.2209(4) 0.2500 1.0078(4) 0.0275(13) Uani 0.2676(12) 1 d PDU B 1
H41 H 0.1548 0.2500 1.0238 0.033 Uiso 0.2676(12) 1 calc PR B 1
C42 C 0.2368(4) 0.2500 0.9124(4) 0.0255(13) Uani 0.2676(12) 1 d PDU B 1
H42 H 0.1820 0.2500 0.8650 0.031 Uiso 0.2676(12) 1 calc PR B 1
C43 C 0.3323(4) 0.2500 0.8870(4) 0.0210(9) Uani 0.2676(12) 1 d PDU B 1
C44 C 0.4098(5) 0.2500 0.9593(4) 0.0270(11) Uani 0.2676(12) 1 d PDU B 1
H44 H 0.4766 0.2500 0.9453 0.032 Uiso 0.2676(12) 1 calc PR B 1
C45 C 0.3876(4) 0.2500 1.0524(4) 0.0319(15) Uani 0.2676(12) 1 d PDU B 1
H45 H 0.4410 0.2500 1.1012 0.038 Uiso 0.2676(12) 1 calc PR B 1
C46 C 0.3544(4) 0.2500 0.7879(3) 0.0222(10) Uani 0.2676(12) 1 d PDU B 1
H46 H 0.4222 0.2500 0.7773 0.027 Uiso 0.2676(12) 1 calc PR B 1
N31A N 0.3098(4) 0.2500 0.4260(4) 0.0339(13) Uani 0.2324(12) 1 d PD B 2
C31A C 0.2349(5) 0.2500 0.4798(4) 0.0314(15) Uani 0.2324(12) 1 d PD B 2
H31A H 0.1695 0.2500 0.4486 0.038 Uiso 0.2324(12) 1 calc PR B 2
C32A C 0.2454(4) 0.2500 0.5776(4) 0.0173(12) Uani 0.2324(12) 1 d PD B 2
H32A H 0.1890 0.2500 0.6117 0.021 Uiso 0.2324(12) 1 calc PR B 2
C33A C 0.3405(4) 0.2500 0.6245(4) 0.0179(11) Uani 0.2324(12) 1 d PD B 2
C34A C 0.4196(5) 0.2500 0.5696(4) 0.0256(11) Uani 0.2324(12) 1 d PD B 2
H34A H 0.4858 0.2500 0.5988 0.031 Uiso 0.2324(12) 1 calc PR B 2
C35A C 0.4009(5) 0.2500 0.4716(5) 0.0312(13) Uani 0.2324(12) 1 d PD B 2
H35A H 0.4556 0.2500 0.4353 0.037 Uiso 0.2324(12) 1 calc PR B 2
C36A C 0.3585(5) 0.2500 0.7290(4) 0.0230(10) Uani 0.2324(12) 1 d PD B 2
H36A H 0.4259 0.2500 0.7548 0.028 Uiso 0.2324(12) 1 calc PR B 2
N41A N 0.3501(4) 0.2500 1.0910(4) 0.0306(12) Uani 0.2324(12) 1 d PD B 2
C41A C 0.4242(5) 0.2500 1.0363(5) 0.0319(15) Uani 0.2324(12) 1 d PD B 2
H41A H 0.4902 0.2500 1.0661 0.038 Uiso 0.2324(12) 1 calc PR B 2
C42A C 0.4101(5) 0.2500 0.9381(5) 0.0270(11) Uani 0.2324(12) 1 d PD B 2
H42A H 0.4654 0.2500 0.9025 0.032 Uiso 0.2324(12) 1 calc PR B 2
C43A C 0.3143(5) 0.2500 0.8927(4) 0.0210(9) Uani 0.2324(12) 1 d PD B 2
C44A C 0.2377(5) 0.2500 0.9496(4) 0.0255(13) Uani 0.2324(12) 1 d PD B 2
H44A H 0.1709 0.2500 0.9220 0.031 Uiso 0.2324(12) 1 calc PR B 2
C45A C 0.2591(5) 0.2500 1.0478(5) 0.0275(13) Uani 0.2324(12) 1 d PD B 2
H45A H 0.2054 0.2500 1.0853 0.033 Uiso 0.2324(12) 1 calc PR B 2
C46A C 0.2940(5) 0.2500 0.7890(4) 0.0222(10) Uani 0.2324(12) 1 d PD B 2
H46A H 0.2264 0.2500 0.7639 0.027 Uiso 0.2324(12) 1 calc PR B 2
S1 S 0.71205(11) 0.29477(10) 0.32601(14) 0.0499(5) Uani 0.50 1 d PDU C -1
C1S C 0.6067(3) 0.2171(3) 0.3334(4) 0.0481(17) Uani 0.50 1 d PDU C -1
H1S1 H 0.5468 0.2459 0.3016 0.072 Uiso 0.50 1 calc PR C -1
H1S2 H 0.5977 0.2061 0.3998 0.072 Uiso 0.50 1 calc PR C -1
H1S3 H 0.6189 0.1578 0.3028 0.072 Uiso 0.50 1 calc PR C -1
C2S C 0.7472(4) 0.2061(4) 0.2511(4) 0.072(2) Uani 0.50 1 d PDU C -1
H2S1 H 0.7232 0.2212 0.1856 0.108 Uiso 0.50 1 calc PR C -1
H2S2 H 0.7184 0.1468 0.2685 0.108 Uiso 0.50 1 calc PR C -1
H2S3 H 0.8194 0.2008 0.2575 0.108 Uiso 0.50 1 calc PR C -1
O1S O 0.7725(3) 0.2500 0.4384(3) 0.1006(14) Uani 1 2 d SDU . .
S2 S 0.29467(10) 0.70044(12) 0.19801(12) 0.0422(4) Uani 0.50 1 d PDU D -1
C3S C 0.4044(2) 0.6824(3) 0.2052(3) 0.0220(10) Uani 0.50 1 d PDU D -1
H3S1 H 0.4400 0.7419 0.2087 0.033 Uiso 0.50 1 calc PR D -1
H3S2 H 0.4202 0.6478 0.1496 0.033 Uiso 0.50 1 calc PR D -1
H3S3 H 0.4244 0.6459 0.2621 0.033 Uiso 0.50 1 calc PR D -1
C4S C 0.2860(4) 0.8040(4) 0.2591(4) 0.060(2) Uani 0.50 1 d PDU D -1
H4S1 H 0.2505 0.7931 0.3144 0.090 Uiso 0.50 1 calc PR D -1
H4S2 H 0.2501 0.8500 0.2179 0.090 Uiso 0.50 1 calc PR D -1
H4S3 H 0.3526 0.8273 0.2796 0.090 Uiso 0.50 1 calc PR D -1
O2S O 0.2594(3) 0.7500 0.0788(3) 0.0974(14) Uani 1 2 d SDU . .
O1W O 0.6992(3) 0.6373(3) 0.7495(3) 0.060 Uiso 0.515(4) 1 d P E -2
O2W O 0.6208(8) 0.6390(6) 0.7435(6) 0.060 Uiso 0.256(4) 1 d P F -3
O3W O 0.4885(5) 0.4845(6) 0.7520(5) 0.060 Uiso 0.291(5) 1 d P G -4
O4W O 0.5529(6) 0.6136(6) 0.7481(5) 0.060 Uiso 0.339(6) 1 d P H -5
O5W O 0.4835(6) 0.6139(6) 0.7504(5) 0.060 Uiso 0.336(5) 1 d P I -6
O6W O 0.5239(9) 0.5680(9) 0.7467(7) 0.060 Uiso 0.253(7) 1 d P J -7
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0100 '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 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2300 0.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0440 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Ni1 N1 180.0 . 3_566
N1 Ni1 N4 89.89(6) . .
N1 Ni1 N4 90.11(6) 3_566 .
N1 Ni1 N4 90.11(6) . 3_566
N1 Ni1 N4 89.89(6) 3_566 3_566
N4 Ni1 N4 180.00(10) . 3_566
N1 Ni1 N11 88.15(8) . 3_566
N1 Ni1 N11 91.85(8) 3_566 3_566
N4 Ni1 N11 90.38(9) . 3_566
N4 Ni1 N11 89.62(9) 3_566 3_566
N1 Ni1 N11 91.85(8) . .
N1 Ni1 N11 88.15(8) 3_566 .
N4 Ni1 N11 89.62(9) . .
N4 Ni1 N11 90.38(9) 3_566 .
N11 Ni1 N11 180.0 3_566 .
N1 Ni1 N11A 96.5(2) . 3_566
N1 Ni1 N11A 83.5(2) 3_566 3_566
N4 Ni1 N11A 93.2(2) . 3_566
N4 Ni1 N11A 86.8(2) 3_566 3_566
N11 Ni1 N11A 8.8(2) 3_566 3_566
N11 Ni1 N11A 171.2(2) . 3_566
N1 Ni1 N11A 83.5(2) . .
N1 Ni1 N11A 96.5(2) 3_566 .
N4 Ni1 N11A 86.8(2) . .
N4 Ni1 N11A 93.2(2) 3_566 .
N11 Ni1 N11A 171.2(2) 3_566 .
N11 Ni1 N11A 8.8(2) . .
N11A Ni1 N11A 180.0 3_566 .
N1 C1 Ni3 179.3(2) . .
C1 N1 Ni1 174.72(18) . .
N2 Ni2 N2 180.00(10) 3_565 .
N2 Ni2 N3 90.07(6) 3_565 .
N2 Ni2 N3 89.93(6) . .
N2 Ni2 N3 89.93(6) 3_565 3_565
N2 Ni2 N3 90.07(6) . 3_565
N3 Ni2 N3 180.00(7) . 3_565
N2 Ni2 N21 89.50(7) 3_565 .
N2 Ni2 N21 90.50(7) . .
N3 Ni2 N21 90.82(7) . .
N3 Ni2 N21 89.18(7) 3_565 .
N2 Ni2 N21 90.50(7) 3_565 3_565
N2 Ni2 N21 89.50(7) . 3_565
N3 Ni2 N21 89.18(7) . 3_565
N3 Ni2 N21 90.82(7) 3_565 3_565
N21 Ni2 N21 180.00(14) . 3_565
N2 C2 Ni4 176.39(19) . .
C2 N2 Ni2 173.00(18) . .
C1 Ni3 C1 89.66(13) 4_575 .
C1 Ni3 C3 179.02(9) 4_575 .
C1 Ni3 C3 89.82(9) . .
C1 Ni3 C3 89.82(9) 4_575 4_575
C1 Ni3 C3 179.02(9) . 4_575
C3 Ni3 C3 90.69(12) . 4_575
N3 C3 Ni3 178.46(19) . .
C3 N3 Ni2 171.38(18) . .
C2 Ni4 C2 89.33(13) 4_565 .
C2 Ni4 C4 178.59(9) 4_565 .
C2 Ni4 C4 89.96(9) . .
C2 Ni4 C4 89.96(9) 4_565 4_565
C2 Ni4 C4 178.59(9) . 4_565
C4 Ni4 C4 90.72(13) . 4_565
N4 C4 Ni4 179.5(2) . .
C4 N4 Ni1 171.40(18) . .
C11 N11 C15 117.0(2) . .
C11 N11 Ni1 121.07(18) . .
C15 N11 Ni1 121.84(17) . .
N11 C11 C12 122.8(2) . .
N11 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C11 C12 C13 120.2(2) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C14 116.9(2) . .
C12 C13 C16 119.3(2) . .
C14 C13 C16 123.8(3) . .
C15 C14 C13 119.7(2) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
N11 C15 C14 123.4(2) . .
N11 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
C16 C16 C13 126.1(4) 3_666 .
C16 C16 H16 116.9 3_666 .
C13 C16 H16 116.9 . .
C15A N11A C11A 118.0(6) . .
C15A N11A Ni1 120.5(5) . .
C11A N11A Ni1 121.0(4) . .
N11A C11A C12A 122.2(6) . .
N11A C11A H11A 118.9 . .
C12A C11A H11A 118.9 . .
C11A C12A C13A 119.2(6) . .
C11A C12A H12A 120.4 . .
C13A C12A H12A 120.4 . .
C14A C13A C12A 118.6(5) . .
C14A C13A C16A 121.4(5) . .
C12A C13A C16A 119.9(6) . .
C13A C14A C15A 118.4(5) . .
C13A C14A H14A 120.8 . .
C15A C14A H14A 120.8 . .
N11A C15A C14A 123.1(6) . .
N11A C15A H15A 118.5 . .
C14A C15A H15A 118.5 . .
C16A C16A C13A 126.0(9) 3_666 .
C16A C16A H16A 117.0 3_666 .
C13A C16A H16A 117.0 . .
C25 N21 C21 117.39(15) . .
C25 N21 Ni2 120.31(12) . .
C21 N21 Ni2 122.30(12) . .
N21 C21 C22 122.79(18) . .
N21 C21 H21 118.6 . .
C22 C21 H21 118.6 . .
C21 C22 C23 120.17(19) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C22 C23 C24 116.79(17) . .
C22 C23 C26 119.7(2) . .
C24 C23 C26 123.5(2) . .
C25 C24 C23 119.51(19) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
N21 C25 C24 123.34(19) . .
N21 C25 H25 118.3 . .
C24 C25 H25 118.3 . .
C26 C26 C23 125.0(3) 3_665 .
C26 C26 H26 117.5 3_665 .
C23 C26 H26 117.5 . .
C35 N31 C31 117.1(5) . .
N31 C31 C32 122.2(6) . .
N31 C31 H31 118.9 . .
C32 C31 H31 118.9 . .
C31 C32 C33 119.9(5) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C34 C33 C32 118.4(5) . .
C34 C33 C36 118.6(4) . .
C32 C33 C36 123.0(5) . .
C33 C34 C35 117.2(5) . .
C33 C34 H34 121.4 . .
C35 C34 H34 121.4 . .
N31 C35 C34 125.2(5) . .
N31 C35 H35 117.4 . .
C34 C35 H35 117.4 . .
C46 C36 C33 125.9(5) . .
C46 C36 H36 117.0 . .
C33 C36 H36 117.0 . .
C41 N41 C45 117.2(5) . .
N41 C41 C42 122.6(5) . .
N41 C41 H41 118.7 . .
C42 C41 H41 118.7 . .
C43 C42 C41 120.0(5) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C44 117.5(5) . .
C42 C43 C46 122.9(5) . .
C44 C43 C46 119.6(5) . .
C43 C44 C45 118.8(5) . .
C43 C44 H44 120.6 . .
C45 C44 H44 120.6 . .
N41 C45 C44 123.9(5) . .
N41 C45 H45 118.1 . .
C44 C45 H45 118.1 . .
C36 C46 C43 126.3(5) . .
C36 C46 H46 116.9 . .
C43 C46 H46 116.9 . .
C35A N31A C31A 116.3(6) . .
N31A C31A C32A 125.0(6) . .
N31A C31A H31A 117.5 . .
C32A C31A H31A 117.5 . .
C31A C32A C33A 118.3(6) . .
C31A C32A H32A 120.9 . .
C33A C32A H32A 120.9 . .
C32A C33A C34A 117.6(5) . .
C32A C33A C36A 121.8(5) . .
C34A C33A C36A 120.6(5) . .
C35A C34A C33A 119.5(6) . .
C35A C34A H34A 120.2 . .
C33A C34A H34A 120.2 . .
N31A C35A C34A 123.3(6) . .
N31A C35A H35A 118.3 . .
C34A C35A H35A 118.3 . .
C46A C36A C33A 128.0(6) . .
C46A C36A H36A 116.0 . .
C33A C36A H36A 116.0 . .
C45A N41A C41A 116.9(6) . .
N41A C41A C42A 123.7(6) . .
N41A C41A H41A 118.2 . .
C42A C41A H41A 118.2 . .
C43A C42A C41A 119.3(6) . .
C43A C42A H42A 120.3 . .
C41A C42A H42A 120.3 . .
C44A C43A C42A 116.9(5) . .
C44A C43A C46A 120.9(5) . .
C42A C43A C46A 122.2(6) . .
C43A C44A C45A 119.8(6) . .
C43A C44A H44A 120.1 . .
C45A C44A H44A 120.1 . .
N41A C45A C44A 123.4(6) . .
N41A C45A H45A 118.3 . .
C44A C45A H45A 118.3 . .
C36A C46A C43A 126.7(6) . .
C36A C46A H46A 116.7 . .
C43A C46A H46A 116.7 . .
C2S S1 C1S 81.9(3) . .
C2S S1 O1S 98.6(2) . .
C1S S1 O1S 91.0(2) . .
S1 C1S H1S1 109.5 . .
S1 C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
S1 C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
S1 C2S H2S1 109.5 . .
S1 C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
S1 C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
S1 O1S S1 40.99(12) . 4_565
C3S S2 C4S 103.5(3) . .
C3S S2 O2S 106.6(2) . .
C4S S2 O2S 96.1(2) . .
S2 C3S H3S1 109.5 . .
S2 C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
S2 C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
S2 C4S H4S1 109.5 . .
S2 C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
S2 C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
S2 O2S S2 45.05(14) . 4_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.0595(18) .
Ni1 N1 2.0596(18) 3_566
Ni1 N4 2.0656(18) .
Ni1 N4 2.0657(18) 3_566
Ni1 N11 2.099(2) 3_566
Ni1 N11 2.099(2) .
Ni1 N11A 2.118(7) 3_566
Ni1 N11A 2.118(7) .
C1 N1 1.150(3) .
C1 Ni3 1.856(2) .
Ni2 N2 2.0550(18) 3_565
Ni2 N2 2.0550(18) .
Ni2 N3 2.0629(18) .
Ni2 N3 2.0629(18) 3_565
Ni2 N21 2.1070(13) .
Ni2 N21 2.1070(13) 3_565
C2 N2 1.154(3) .
C2 Ni4 1.859(2) .
Ni3 C1 1.856(2) 4_575
Ni3 C3 1.865(2) .
Ni3 C3 1.865(2) 4_575
C3 N3 1.151(3) .
Ni4 C2 1.859(2) 4_565
Ni4 C4 1.860(2) .
Ni4 C4 1.860(2) 4_565
C4 N4 1.158(3) .
N11 C11 1.342(3) .
N11 C15 1.343(3) .
C11 C12 1.382(3) .
C11 H11 0.9500 .
C12 C13 1.389(3) .
C12 H12 0.9500 .
C13 C14 1.389(4) .
C13 C16 1.474(3) .
C14 C15 1.381(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C16 1.297(6) 3_666
C16 H16 0.9500 .
N11A C15A 1.337(6) .
N11A C11A 1.338(6) .
C11A C12A 1.386(6) .
C11A H11A 0.9500 .
C12A C13A 1.388(6) .
C12A H12A 0.9500 .
C13A C14A 1.385(6) .
C13A C16A 1.483(6) .
C14A C15A 1.393(6) .
C14A H14A 0.9500 .
C15A H15A 0.9500 .
C16A C16A 1.325(14) 3_666
C16A H16A 0.9500 .
N21 C25 1.339(2) .
N21 C21 1.339(2) .
C21 C22 1.381(2) .
C21 H21 0.9500 .
C22 C23 1.392(3) .
C22 H22 0.9500 .
C23 C24 1.395(3) .
C23 C26 1.474(2) .
C24 C25 1.382(2) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C26 1.319(5) 3_665
C26 H26 0.9500 .
N31 C35 1.327(6) .
N31 C31 1.342(6) .
C31 C32 1.394(6) .
C31 H31 0.9500 .
C32 C33 1.395(5) .
C32 H32 0.9500 .
C33 C34 1.384(5) .
C33 C36 1.479(6) .
C34 C35 1.402(6) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C46 1.332(8) .
C36 H36 0.9500 .
N41 C41 1.337(5) .
N41 C45 1.343(6) .
C41 C42 1.401(6) .
C41 H41 0.9500 .
C42 C43 1.386(6) .
C42 H42 0.9500 .
C43 C44 1.392(6) .
C43 C46 1.475(6) .
C44 C45 1.393(6) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 H46 0.9500 .
N31A C35A 1.336(6) .
N31A C31A 1.339(6) .
C31A C32A 1.385(6) .
C31A H31A 0.9500 .
C32A C33A 1.391(6) .
C32A H32A 0.9500 .
C33A C34A 1.396(6) .
C33A C36A 1.484(6) .
C34A C35A 1.393(6) .
C34A H34A 0.9500 .
C35A H35A 0.9500 .
C36A C46A 1.290(9) .
C36A H36A 0.9500 .
N41A C45A 1.323(6) .
N41A C41A 1.339(6) .
C41A C42A 1.392(6) .
C41A H41A 0.9500 .
C42A C43A 1.391(6) .
C42A H42A 0.9500 .
C43A C44A 1.388(6) .
C43A C46A 1.474(6) .
C44A C45A 1.398(6) .
C44A H44A 0.9500 .
C45A H45A 0.9500 .
C46A H46A 0.9500 .
S1 C2S 1.761(5) .
S1 C1S 1.827(4) .
S1 O1S 1.837(4) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
O1S S1 1.837(4) 4_565
S2 C3S 1.507(3) .
S2 C4S 1.734(5) .
S2 O2S 1.858(4) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
O2S S2 1.858(4) 4_575
