#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:44:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179202 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/37/4313719.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_4313719
loop_
_publ_author_name
'John F. Berry'
'F. Albert Cotton'
'Peng Lei'
'Tongbu Lu'
'Carlos A. Murillo'
_publ_section_title
;
 Additional Steps toward Molecular Scale Wires: Further Study of Ni510/11+
 Chains Embraced by Polypyridylamide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3534
_journal_page_last               3539
_journal_paper_doi               10.1021/ic034071l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C82 H82 Cl20 N20 Ni5'
_chemical_formula_sum            'C82 H82 Cl20 N20 Ni5'
_chemical_formula_weight         2350.23
_chemical_melting_point          ?
_chemical_name_common            Ni5(etpda)4Cl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 95.167(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7407(19)
_cell_length_b                   26.753(3)
_cell_length_c                   22.584(3)
_cell_measurement_reflns_used    5828
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      23.016
_cell_measurement_theta_min      2.366
_cell_volume                     10073(2)
_computing_cell_refinement       'SAINT V.6.22'
_computing_data_collection       'SMART V.5.618'
_computing_data_reduction        'SAINT V.6.22'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean '8.33 mm^-1^'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20542
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         'none(area detector data)'
_exptl_absorpt_coefficient_mu    1.501
_exptl_absorpt_correction_T_max  0.8288
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4776
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.069
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         6517
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0743P)²+156.9638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                3898
_reflns_number_total             6517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034071lsi20030122_120413_1.cif
_cod_data_source_block           Ni5(etpda)4Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        10074(2)
_cod_database_code               4313719
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.5000 0.16401(6) 0.2500 0.0351(4) Uani 1 2 d S . .
Ni2 Ni 0.5000 0.25330(6) 0.2500 0.0274(4) Uani 1 2 d S . .
Ni3 Ni 0.5000 0.33944(6) 0.2500 0.0247(4) Uani 1 2 d S . .
Ni4 Ni 0.5000 0.42557(6) 0.2500 0.0281(4) Uani 1 2 d S . .
Ni5 Ni 0.5000 0.51464(6) 0.2500 0.0353(5) Uani 1 2 d S . .
Cl1 Cl 0.5000 0.07525(13) 0.2500 0.0547(10) Uani 1 2 d S . .
Cl2 Cl 0.5000 0.60320(11) 0.2500 0.0448(9) Uani 1 2 d S . .
N1 N 0.4516(5) 0.1741(3) 0.1620(3) 0.038(2) Uani 1 1 d . . .
N2 N 0.4960(5) 0.2567(3) 0.1653(3) 0.043(2) Uani 1 1 d . . .
N3 N 0.5369(4) 0.3394(2) 0.1726(3) 0.0290(17) Uani 1 1 d . . .
N4 N 0.5719(5) 0.4231(3) 0.1907(3) 0.047(2) Uani 1 1 d . . .
N5 N 0.6129(5) 0.5036(3) 0.2162(3) 0.041(2) Uani 1 1 d . . .
N6 N 0.4403(5) 0.5046(3) 0.1643(3) 0.043(2) Uani 1 1 d . . .
N7 N 0.4127(5) 0.4226(3) 0.1908(3) 0.045(2) Uani 1 1 d . . .
N8 N 0.3920(4) 0.3393(3) 0.2158(3) 0.0323(18) Uani 1 1 d . . .
N9 N 0.3854(5) 0.2571(3) 0.2448(4) 0.041(2) Uani 1 1 d . . .
N10 N 0.3839(5) 0.1739(3) 0.2779(3) 0.0373(19) Uani 1 1 d . B .
C1 C 0.2490(9) 0.1774(6) -0.0187(6) 0.090(4) Uani 1 1 d . . .
H1A H 0.2251 0.1826 -0.0590 0.135 Uiso 1 1 calc R . .
H1B H 0.2218 0.1982 0.0084 0.135 Uiso 1 1 calc R . .
H1C H 0.2437 0.1426 -0.0079 0.135 Uiso 1 1 calc R . .
C2 C 0.3352(7) 0.1911(5) -0.0152(5) 0.064(3) Uani 1 1 d . . .
H2A H 0.3399 0.2260 -0.0274 0.077 Uiso 1 1 calc R . .
H2B H 0.3619 0.1703 -0.0432 0.077 Uiso 1 1 calc R . .
C3 C 0.3784(6) 0.1847(4) 0.0470(4) 0.048(3) Uani 1 1 d . . .
C4 C 0.3784(7) 0.1393(4) 0.0760(5) 0.059(3) Uani 1 1 d . . .
H4A H 0.3538 0.1111 0.0573 0.070 Uiso 1 1 calc R . .
C5 C 0.4148(6) 0.1360(4) 0.1326(5) 0.049(3) Uani 1 1 d . . .
H5A H 0.4139 0.1050 0.1520 0.059 Uiso 1 1 calc R . .
C6 C 0.4173(6) 0.2243(4) 0.0750(4) 0.050(3) Uani 1 1 d . . .
H6A H 0.4184 0.2554 0.0557 0.060 Uiso 1 1 calc R . .
C7 C 0.4558(6) 0.2185(4) 0.1327(4) 0.045(3) Uani 1 1 d . . .
C8 C 0.5317(6) 0.2973(3) 0.1391(4) 0.039(2) Uani 1 1 d . . .
C9 C 0.5627(7) 0.2960(4) 0.0843(4) 0.053(3) Uani 1 1 d . . .
H9A H 0.5627 0.2662 0.0623 0.064 Uiso 1 1 calc R . .
C10 C 0.5933(7) 0.3391(4) 0.0626(4) 0.050(3) Uani 1 1 d . . .
H10A H 0.6129 0.3388 0.0249 0.060 Uiso 1 1 calc R . .
C11 C 0.5960(7) 0.3834(4) 0.0951(4) 0.053(3) Uani 1 1 d . . .
H11A H 0.6145 0.4133 0.0793 0.063 Uiso 1 1 calc R . .
C12 C 0.5697(6) 0.3817(3) 0.1525(4) 0.041(2) Uani 1 1 d . . .
C13 C 0.6322(7) 0.4593(4) 0.1927(5) 0.049(3) Uani 1 1 d . . .
C14 C 0.7116(6) 0.4499(4) 0.1798(5) 0.053(3) Uani 1 1 d . . .
H14A H 0.7256 0.4177 0.1674 0.064 Uiso 1 1 calc R . .
C15 C 0.7692(6) 0.4867(4) 0.1848(5) 0.051(3) Uani 1 1 d D A .
C16 C 0.7450(7) 0.5326(4) 0.2059(6) 0.064(3) Uani 1 1 d . . .
H16A H 0.7814 0.5594 0.2094 0.077 Uiso 1 1 calc R . .
C17 C 0.6694(7) 0.5389(4) 0.2213(5) 0.054(3) Uani 1 1 d . . .
H17A H 0.6558 0.5702 0.2366 0.064 Uiso 1 1 calc R . .
C18 C 0.8542(7) 0.4763(5) 0.1706(6) 0.077(4) Uiso 1 1 d D . .
C19 C 0.898(7) 0.454(4) 0.226(3) 0.15(5) Uiso 0.20 1 d PD A 1
H19A H 0.9528 0.4462 0.2180 0.221 Uiso 0.20 1 calc PR A 1
H19B H 0.8712 0.4228 0.2355 0.221 Uiso 0.20 1 calc PR A 1
H19C H 0.8975 0.4769 0.2584 0.221 Uiso 0.20 1 calc PR A 1
C19A C 0.889(3) 0.4330(14) 0.2068(19) 0.115(17) Uiso 0.40 1 d PD A 2
H19D H 0.9437 0.4269 0.1967 0.173 Uiso 0.40 1 calc PR A 2
H19E H 0.8571 0.4034 0.1981 0.173 Uiso 0.40 1 calc PR A 2
H19F H 0.8903 0.4409 0.2487 0.173 Uiso 0.40 1 calc PR A 2
C19B C 0.860(3) 0.4891(16) 0.1056(11) 0.116(14) Uiso 0.40 1 d PD A 3
H19G H 0.9143 0.4826 0.0955 0.175 Uiso 0.40 1 calc PR A 3
H19H H 0.8474 0.5241 0.0990 0.175 Uiso 0.40 1 calc PR A 3
H19I H 0.8227 0.4687 0.0809 0.175 Uiso 0.40 1 calc PR A 3
C20 C 0.3918(15) 0.4670(8) -0.0492(8) 0.191(12) Uani 1 1 d D . .
H20A H 0.3698 0.4607 -0.0897 0.286 Uiso 1 1 calc R . .
H20B H 0.4164 0.4367 -0.0325 0.286 Uiso 1 1 calc R . .
H20C H 0.4319 0.4932 -0.0491 0.286 Uiso 1 1 calc R . .
C21 C 0.3277(11) 0.4827(5) -0.0137(6) 0.101(6) Uani 1 1 d D . .
H21A H 0.2864 0.4567 -0.0135 0.121 Uiso 1 1 calc R . .
H21B H 0.3027 0.5136 -0.0295 0.121 Uiso 1 1 calc R . .
C22 C 0.3677(8) 0.4911(4) 0.0488(5) 0.066(3) Uani 1 1 d . . .
C23 C 0.3988(9) 0.5367(4) 0.0692(6) 0.084(5) Uani 1 1 d . . .
H23A H 0.3955 0.5645 0.0436 0.101 Uiso 1 1 calc R . .
C24 C 0.4334(8) 0.5419(4) 0.1250(5) 0.064(3) Uani 1 1 d . . .
H24A H 0.4537 0.5734 0.1369 0.077 Uiso 1 1 calc R . .
C25 C 0.3738(8) 0.4525(4) 0.0891(5) 0.065(4) Uani 1 1 d . . .
H25A H 0.3557 0.4205 0.0772 0.078 Uiso 1 1 calc R . .
C26 C 0.4066(7) 0.4602(4) 0.1480(4) 0.053(3) Uani 1 1 d . . .
C27 C 0.3598(6) 0.3821(4) 0.1911(4) 0.045(3) Uani 1 1 d . . .
C28 C 0.2783(6) 0.3844(4) 0.1714(5) 0.049(3) Uani 1 1 d . . .
H28A H 0.2543 0.4147 0.1582 0.059 Uiso 1 1 calc R . .
C29 C 0.2342(6) 0.3408(4) 0.1717(4) 0.044(3) Uani 1 1 d . . .
H29A H 0.1799 0.3412 0.1568 0.053 Uiso 1 1 calc R . .
C30 C 0.2669(6) 0.2976(4) 0.1929(5) 0.052(3) Uani 1 1 d . . .
H30A H 0.2367 0.2680 0.1908 0.062 Uiso 1 1 calc R . .
C31 C 0.3469(6) 0.2975(3) 0.2180(4) 0.044(3) Uani 1 1 d . . .
C32 C 0.3462(6) 0.2192(4) 0.2731(5) 0.047(3) Uani 1 1 d . . .
C33 C 0.2727(6) 0.2270(4) 0.2987(5) 0.054(3) Uani 1 1 d . B .
H33A H 0.2493 0.2590 0.2979 0.064 Uiso 1 1 calc R . .
C34 C 0.2362(6) 0.1880(4) 0.3244(5) 0.048(3) Uani 1 1 d D . .
C35 C 0.2724(8) 0.1415(4) 0.3234(6) 0.068(4) Uani 1 1 d . B .
H35A H 0.2466 0.1134 0.3377 0.081 Uiso 1 1 calc R . .
C36 C 0.3455(7) 0.1363(4) 0.3017(5) 0.056(3) Uani 1 1 d . . .
H36A H 0.3699 0.1047 0.3036 0.067 Uiso 1 1 calc R B .
C37 C 0.1582(14) 0.198(3) 0.3518(16) 0.073(12) Uani 0.76(7) 1 d PD B 1
H37A H 0.1320 0.2273 0.3329 0.088 Uiso 0.76(7) 1 calc PR B 1
H37B H 0.1223 0.1693 0.3444 0.088 Uiso 0.76(7) 1 calc PR B 1
C38 C 0.172(2) 0.207(2) 0.4177(13) 0.154(19) Uani 0.76(7) 1 d PD B 1
H38A H 0.1215 0.2135 0.4337 0.231 Uiso 0.76(7) 1 calc PR B 1
H38B H 0.2077 0.2352 0.4252 0.231 Uiso 0.76(7) 1 calc PR B 1
H38C H 0.1968 0.1774 0.4368 0.231 Uiso 0.76(7) 1 calc PR B 1
C37' C 0.154(4) 0.188(10) 0.348(5) 0.073(12) Uani 0.24(7) 1 d PD B 2
H37C H 0.1318 0.2223 0.3459 0.088 Uiso 0.24(7) 1 calc PR B 2
H37D H 0.1173 0.1665 0.3235 0.088 Uiso 0.24(7) 1 calc PR B 2
C38' C 0.162(8) 0.170(6) 0.411(5) 0.154(19) Uani 0.24(7) 1 d PD B 2
H38D H 0.1099 0.1707 0.4267 0.231 Uiso 0.24(7) 1 calc PR B 2
H38E H 0.1985 0.1921 0.4349 0.231 Uiso 0.24(7) 1 calc PR B 2
H38F H 0.1831 0.1365 0.4125 0.231 Uiso 0.24(7) 1 calc PR B 2
Cl1S Cl 0.5483(3) 0.67024(19) 0.07174(19) 0.1190(16) Uani 1 1 d D . .
C1S C 0.5923(5) 0.6735(4) 0.1445(4) 0.081(4) Uani 1 1 d D . .
H1S H 0.5691 0.6469 0.1681 0.097 Uiso 1 1 calc R . .
Cl2S Cl 0.6960(2) 0.66444(14) 0.14705(17) 0.0903(11) Uani 1 1 d D . .
Cl3S Cl 0.5721(2) 0.73120(16) 0.1761(2) 0.1137(15) Uani 1 1 d D . .
Cl4S Cl 0.8166(12) 0.5146(8) 0.3811(9) 0.214(5) Uani 0.720(6) 1 d PD C 1
C2S C 0.9174(11) 0.5013(4) 0.3743(9) 0.190(13) Uani 0.720(6) 1 d PD C 1
H2S H 0.9327 0.5103 0.3343 0.228 Uiso 0.720(6) 1 calc PR C 1
Cl5S Cl 0.9334(6) 0.4373(3) 0.3892(5) 0.174(3) Uiso 0.720(6) 1 d PD C 1
Cl6S Cl 0.9761(6) 0.5330(4) 0.4299(4) 0.189(4) Uiso 0.720(6) 1 d PD C 1
Cl4B Cl 0.814(3) 0.512(2) 0.3630(19) 0.214(5) Uani 0.280(6) 1 d PD C 2
C2SB C 0.906(2) 0.4843(9) 0.3834(12) 0.190(13) Uani 0.280(6) 1 d PD C 2
H2SB H 0.9495 0.5096 0.3901 0.228 Uiso 0.280(6) 1 calc PR C 2
Cl5B Cl 0.9271(15) 0.4410(9) 0.3283(10) 0.174(3) Uiso 0.280(6) 1 d PD C 2
Cl6B Cl 0.8976(16) 0.4477(10) 0.4468(10) 0.189(4) Uiso 0.280(6) 1 d PD C 2
Cl7S Cl 0.931(2) 0.3352(15) 0.0150(14) 0.163(3) Uani 0.188(3) 1 d PD D 1
C3S C 0.8974(19) 0.3598(13) 0.0798(14) 0.21(2) Uani 0.188(3) 1 d PD D 1
H3S H 0.8961 0.3968 0.0778 0.254 Uiso 0.188(3) 1 calc PR D 1
Cl8S Cl 0.8014(17) 0.336(2) 0.0886(19) 0.204(6) Uani 0.188(3) 1 d PDU D 1
Cl9S Cl 0.960(2) 0.3400(16) 0.1415(16) 0.199(5) Uani 0.188(3) 1 d PD D 1
Cl7B Cl 0.8895(6) 0.3449(4) -0.0413(4) 0.163(3) Uani 0.673(5) 1 d PD E 2
C3SB C 0.8982(9) 0.3643(7) 0.0324(6) 0.21(2) Uani 0.673(5) 1 d PD E 2
H3SB H 0.9229 0.3979 0.0361 0.254 Uiso 0.673(5) 1 calc PR E 2
Cl8B Cl 0.8024(6) 0.3651(5) 0.0575(5) 0.204(6) Uani 0.673(5) 1 d PDU E 2
Cl9B Cl 0.9585(6) 0.3203(4) 0.0724(6) 0.199(5) Uani 0.673(5) 1 d PD E 2
Cl7C Cl 0.915(3) 0.334(3) 0.2278(18) 0.190 Uiso 0.139(4) 1 d PD . 3
C3SC C 1.0000 0.2984(10) 0.2500 0.190 Uiso 0.279(9) 2 d SPD . 3
Cl8C Cl 1.078(3) 0.336(3) 0.281(2) 0.190 Uiso 0.139(4) 1 d PD . 3
Cl9C Cl 1.032(3) 0.2650(18) 0.1899(15) 0.190 Uiso 0.139(4) 1 d PD . 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 N1 165.2(4) . 2_655 ?
N1 Ni1 N10 89.3(3) . 2_655 ?
N1 Ni1 N10 88.8(3) 2_655 2_655 ?
N1 Ni1 N10 88.8(3) . . ?
N1 Ni1 N10 89.3(3) 2_655 . ?
N10 Ni1 N10 165.6(4) 2_655 . ?
N1 Ni1 Cl1 97.4(2) . . ?
N1 Ni1 Cl1 97.4(2) 2_655 . ?
N10 Ni1 Cl1 97.20(19) 2_655 . ?
N10 Ni1 Cl1 97.20(19) . . ?
N1 Ni1 Ni2 82.6(2) . . ?
N1 Ni1 Ni2 82.6(2) 2_655 . ?
N10 Ni1 Ni2 82.80(19) 2_655 . ?
N10 Ni1 Ni2 82.80(19) . . ?
Cl1 Ni1 Ni2 180.0 . . ?
N2 Ni2 N2 174.6(5) . 2_655 ?
N2 Ni2 N9 90.2(3) . 2_655 ?
N2 Ni2 N9 89.5(3) 2_655 2_655 ?
N2 Ni2 N9 89.5(3) . . ?
N2 Ni2 N9 90.2(3) 2_655 . ?
N9 Ni2 N9 173.9(5) 2_655 . ?
N2 Ni2 Ni3 87.3(2) . . ?
N2 Ni2 Ni3 87.3(2) 2_655 . ?
N9 Ni2 Ni3 86.9(2) 2_655 . ?
N9 Ni2 Ni3 86.9(2) . . ?
N2 Ni2 Ni1 92.7(2) . . ?
N2 Ni2 Ni1 92.7(2) 2_655 . ?
N9 Ni2 Ni1 93.1(2) 2_655 . ?
N9 Ni2 Ni1 93.1(2) . . ?
Ni3 Ni2 Ni1 180.0 . . ?
N8 Ni3 N8 179.7(4) . 2_655 ?
N8 Ni3 N3 90.1(3) . . ?
N8 Ni3 N3 89.9(3) 2_655 . ?
N8 Ni3 N3 89.9(3) . 2_655 ?
N8 Ni3 N3 90.1(3) 2_655 2_655 ?
N3 Ni3 N3 180.0(4) . 2_655 ?
N8 Ni3 Ni4 90.1(2) . . ?
N8 Ni3 Ni4 90.1(2) 2_655 . ?
N3 Ni3 Ni4 90.0(2) . . ?
N3 Ni3 Ni4 90.0(2) 2_655 . ?
N8 Ni3 Ni2 89.9(2) . . ?
N8 Ni3 Ni2 89.9(2) 2_655 . ?
N3 Ni3 Ni2 90.0(2) . . ?
N3 Ni3 Ni2 90.0(2) 2_655 . ?
Ni4 Ni3 Ni2 180.0 . . ?
N4 Ni4 N4 175.9(5) . 2_655 ?
N4 Ni4 N7 89.9(4) . . ?
N4 Ni4 N7 89.9(4) 2_655 . ?
N4 Ni4 N7 89.9(4) . 2_655 ?
N4 Ni4 N7 89.9(4) 2_655 2_655 ?
N7 Ni4 N7 175.1(5) . 2_655 ?
N4 Ni4 Ni3 88.0(2) . . ?
N4 Ni4 Ni3 88.0(2) 2_655 . ?
N7 Ni4 Ni3 87.6(2) . . ?
N7 Ni4 Ni3 87.6(2) 2_655 . ?
N4 Ni4 Ni5 92.0(2) . . ?
N4 Ni4 Ni5 92.0(2) 2_655 . ?
N7 Ni4 Ni5 92.4(2) . . ?
N7 Ni4 Ni5 92.4(2) 2_655 . ?
Ni3 Ni4 Ni5 180.0 . . ?
N6 Ni5 N6 165.4(4) . 2_655 ?
N6 Ni5 N5 90.9(3) . . ?
N6 Ni5 N5 87.0(3) 2_655 . ?
N6 Ni5 N5 87.0(3) . 2_655 ?
N6 Ni5 N5 90.9(3) 2_655 2_655 ?
N5 Ni5 N5 164.0(4) . 2_655 ?
N6 Ni5 Cl2 97.3(2) . . ?
N6 Ni5 Cl2 97.3(2) 2_655 . ?
N5 Ni5 Cl2 98.0(2) . . ?
N5 Ni5 Cl2 98.0(2) 2_655 . ?
N6 Ni5 Ni4 82.7(2) . . ?
N6 Ni5 Ni4 82.7(2) 2_655 . ?
N5 Ni5 Ni4 82.0(2) . . ?
N5 Ni5 Ni4 82.0(2) 2_655 . ?
Cl2 Ni5 Ni4 180.0 . . ?
C5 N1 C7 117.6(8) . . ?
C5 N1 Ni1 119.7(6) . . ?
C7 N1 Ni1 122.7(6) . . ?
C7 N2 C8 123.4(8) . . ?
C7 N2 Ni2 117.7(6) . . ?
C8 N2 Ni2 118.9(6) . . ?
C12 N3 C8 121.1(7) . . ?
C12 N3 Ni3 118.8(6) . . ?
C8 N3 Ni3 120.1(6) . . ?
C13 N4 C12 123.1(8) . . ?
C13 N4 Ni4 117.3(6) . . ?
C12 N4 Ni4 118.9(6) . . ?
C17 N5 C13 117.6(9) . . ?
C17 N5 Ni5 121.1(7) . . ?
C13 N5 Ni5 121.1(6) . . ?
C24 N6 C26 117.8(9) . . ?
C24 N6 Ni5 121.3(7) . . ?
C26 N6 Ni5 120.9(6) . . ?
C26 N7 C27 123.7(9) . . ?
C26 N7 Ni4 117.6(7) . . ?
C27 N7 Ni4 118.6(6) . . ?
C31 N8 C27 120.5(8) . . ?
C31 N8 Ni3 120.0(6) . . ?
C27 N8 Ni3 119.4(6) . . ?
C31 N9 C32 123.6(8) . . ?
C31 N9 Ni2 119.9(6) . . ?
C32 N9 Ni2 116.3(6) . . ?
C36 N10 C32 117.7(9) . . ?
C36 N10 Ni1 121.1(7) . . ?
C32 N10 Ni1 121.2(6) . . ?
C1 C2 C3 113.5(10) . . ?
C6 C3 C4 118.9(9) . . ?
C6 C3 C2 120.1(10) . . ?
C4 C3 C2 121.0(9) . . ?
C5 C4 C3 118.7(9) . . ?
N1 C5 C4 124.3(9) . . ?
C3 C6 C7 119.9(10) . . ?
N1 C7 N2 115.1(8) . . ?
N1 C7 C6 120.4(9) . . ?
N2 C7 C6 124.3(9) . . ?
N3 C8 C9 120.5(8) . . ?
N3 C8 N2 114.7(8) . . ?
C9 C8 N2 124.7(9) . . ?
C10 C9 C8 118.8(9) . . ?
C9 C10 C11 121.6(9) . . ?
C10 C11 C12 117.3(9) . . ?
N3 C12 N4 116.3(8) . . ?
N3 C12 C11 120.4(8) . . ?
N4 C12 C11 123.1(9) . . ?
N5 C13 N4 115.1(9) . . ?
N5 C13 C14 120.1(9) . . ?
N4 C13 C14 124.2(9) . . ?
C15 C14 C13 121.4(9) . . ?
C14 C15 C16 115.9(9) . . ?
C14 C15 C18 121.0(10) . . ?
C16 C15 C18 123.0(10) . . ?
C17 C16 C15 120.5(10) . . ?
N5 C17 C16 124.1(10) . . ?
C19A C18 C19 27(5) . . ?
C19A C18 C15 111(2) . . ?
C19 C18 C15 107(5) . . ?
C19A C18 C19B 130(3) . . ?
C19 C18 C19B 145(5) . . ?
C15 C18 C19B 108.0(19) . . ?
C20 C21 C22 105.5(14) . . ?
C25 C22 C23 115.9(11) . . ?
C25 C22 C21 120.2(11) . . ?
C23 C22 C21 123.9(10) . . ?
C24 C23 C22 121.2(10) . . ?
N6 C24 C23 123.4(11) . . ?
C22 C25 C26 121.0(10) . . ?
N6 C26 N7 116.2(9) . . ?
N6 C26 C25 120.3(9) . . ?
N7 C26 C25 123.2(9) . . ?
N8 C27 C28 120.4(9) . . ?
N8 C27 N7 115.1(9) . . ?
C28 C27 N7 124.4(9) . . ?
C29 C28 C27 117.9(9) . . ?
C30 C29 C28 121.7(9) . . ?
C29 C30 C31 119.2(9) . . ?
N8 C31 N9 115.2(9) . . ?
N8 C31 C30 119.8(9) . . ?
N9 C31 C30 125.0(9) . . ?
N10 C32 N9 116.6(8) . . ?
N10 C32 C33 120.6(9) . . ?
N9 C32 C33 122.8(9) . . ?
C34 C33 C32 119.9(10) . . ?
C33 C34 C35 117.8(10) . . ?
C33 C34 C37 118(3) . . ?
C35 C34 C37 124(3) . . ?
C33 C34 C37' 127(9) . . ?
C35 C34 C37' 115(9) . . ?
C37 C34 C37' 11(10) . . ?
C36 C35 C34 120.3(10) . . ?
N10 C36 C35 123.3(10) . . ?
C38 C37 C34 112(2) . . ?
C38' C37' C34 109(6) . . ?
Cl1S C1S Cl3S 110.5(5) . . ?
Cl1S C1S Cl2S 111.0(5) . . ?
Cl3S C1S Cl2S 109.7(5) . . ?
Cl9C Cl3S C1S 156(2) 3_455 . ?
Cl6S C2S Cl4S 109.0(12) . . ?
Cl6S C2S Cl5S 105.6(9) . . ?
Cl4S C2S Cl5S 108.2(9) . . ?
Cl4B C2SB Cl6B 108.4(13) . . ?
Cl4B C2SB Cl5B 108.7(12) . . ?
Cl6B C2SB Cl5B 104.2(11) . . ?
Cl7S C3S Cl9S 109.9(13) . . ?
Cl7S C3S Cl8S 108.9(12) . . ?
Cl9S C3S Cl8S 106.9(12) . . ?
Cl7B C3SB Cl8B 108.3(9) . . ?
Cl7B C3SB Cl9B 106.7(9) . . ?
Cl8B C3SB Cl9B 110.1(10) . . ?
Cl8C Cl7C C3SC 88(4) 2_755 . ?
Cl7C C3SC Cl7C 114(6) . 2_755 ?
Cl7C C3SC Cl9C 110.5(6) . . ?
Cl7C C3SC Cl9C 102(3) 2_755 . ?
Cl7C C3SC Cl9C 102(3) . 2_755 ?
Cl7C C3SC Cl9C 110.5(6) 2_755 2_755 ?
Cl9C C3SC Cl9C 118(4) . 2_755 ?
Cl7C C3SC Cl8C 111.0(6) . . ?
Cl9C C3SC Cl8C 109.7(5) . . ?
Cl9C C3SC Cl8C 105(3) 2_755 . ?
Cl7C C3SC Cl8C 111.0(6) 2_755 2_755 ?
Cl9C C3SC Cl8C 105(3) . 2_755 ?
Cl9C C3SC Cl8C 109.7(5) 2_755 2_755 ?
Cl8C C3SC Cl8C 109(6) . 2_755 ?
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 2.095(7) . ?
Ni1 N1 2.095(7) 2_655 ?
Ni1 N10 2.112(8) 2_655 ?
Ni1 N10 2.112(8) . ?
Ni1 Cl1 2.375(4) . ?
Ni1 Ni2 2.389(2) . ?
Ni2 N2 1.910(8) . ?
Ni2 N2 1.910(8) 2_655 ?
Ni2 N9 1.914(8) 2_655 ?
Ni2 N9 1.914(8) . ?
Ni2 Ni3 2.304(2) . ?
Ni3 N8 1.901(7) . ?
Ni3 N8 1.901(7) 2_655 ?
Ni3 N3 1.907(7) . ?
Ni3 N3 1.907(7) 2_655 ?
Ni3 Ni4 2.304(2) . ?
Ni4 N4 1.881(8) . ?
Ni4 N4 1.881(8) 2_655 ?
Ni4 N7 1.891(8) . ?
Ni4 N7 1.891(8) 2_655 ?
Ni4 Ni5 2.383(2) . ?
Ni5 N6 2.113(8) . ?
Ni5 N6 2.113(8) 2_655 ?
Ni5 N5 2.122(8) . ?
Ni5 N5 2.122(8) 2_655 ?
Ni5 Cl2 2.369(3) . ?
N1 C5 1.335(12) . ?
N1 C7 1.364(12) . ?
N2 C7 1.397(12) . ?
N2 C8 1.397(11) . ?
N3 C12 1.352(11) . ?
N3 C8 1.356(11) . ?
N4 C13 1.397(12) . ?
N4 C12 1.402(11) . ?
N5 C17 1.335(12) . ?
N5 C13 1.349(12) . ?
N6 C24 1.333(12) . ?
N6 C26 1.351(12) . ?
N7 C26 1.394(12) . ?
N7 C27 1.399(12) . ?
N8 C31 1.352(11) . ?
N8 C27 1.365(12) . ?
N9 C31 1.370(12) . ?
N9 C32 1.394(12) . ?
N10 C36 1.333(12) . ?
N10 C32 1.367(12) . ?
C1 C2 1.483(17) . ?
C2 C3 1.530(14) . ?
C3 C6 1.370(14) . ?
C3 C4 1.379(14) . ?
C4 C5 1.368(14) . ?
C6 C7 1.410(13) . ?
C8 C9 1.385(13) . ?
C9 C10 1.370(13) . ?
C10 C11 1.392(13) . ?
C11 C12 1.408(12) . ?
C13 C14 1.410(14) . ?
C14 C15 1.377(13) . ?
C15 C16 1.388(14) . ?
C15 C18 1.512(13) . ?
C16 C17 1.354(15) . ?
C18 C19A 1.507(19) . ?
C18 C19 1.51(2) . ?
C18 C19B 1.518(19) . ?
C20 C21 1.459(16) . ?
C21 C22 1.523(16) . ?
C22 C25 1.374(14) . ?
C22 C23 1.389(16) . ?
C23 C24 1.346(16) . ?
C25 C26 1.407(14) . ?
C27 C28 1.397(14) . ?
C28 C29 1.382(13) . ?
C29 C30 1.346(13) . ?
C30 C31 1.407(14) . ?
C32 C33 1.420(14) . ?
C33 C34 1.365(13) . ?
C34 C35 1.384(15) . ?
C34 C37 1.518(18) . ?
C34 C37' 1.52(2) . ?
C35 C36 1.366(15) . ?
C37 C38 1.50(3) . ?
C37' C38' 1.50(4) . ?
Cl1S C1S 1.741(8) . ?
C1S Cl3S 1.746(8) . ?
C1S Cl2S 1.749(8) . ?
Cl4S C2S 1.745(10) . ?
C2S Cl6S 1.743(10) . ?
C2S Cl5S 1.762(10) . ?
Cl4B C2SB 1.743(12) . ?
C2SB Cl6B 1.752(12) . ?
C2SB Cl5B 1.758(12) . ?
Cl7S C3S 1.742(12) . ?
C3S Cl9S 1.748(12) . ?
C3S Cl8S 1.753(12) . ?
Cl7B C3SB 1.737(11) . ?
C3SB Cl8B 1.748(11) . ?
C3SB Cl9B 1.749(11) . ?
Cl7C C3SC 1.741(8) . ?
C3SC Cl7C 1.741(9) 2_755 ?
C3SC Cl9C 1.746(8) . ?
C3SC Cl9C 1.746(8) 2_755 ?
C3SC Cl8C 1.749(8) . ?
C3SC Cl8C 1.749(8) 2_755 ?
