#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:08:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180062 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/08/7050848.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_7050848
loop_
_publ_author_name
'Krämer, Roland'
'Kovbasyuk, Larisa'
'Pritzkow, Hans'
_publ_section_title
;
 Encapsulation of nitrate by a self-assembled tetranickel(II) complex
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              516
_journal_page_last               518
_journal_paper_doi               10.1039/b201132h
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety
'C80 H68 N20 Ni4 O4 S2, N O3, 7(Cl O4), 4(C2 H6 O S), 6(H2 O)'
_chemical_formula_sum            'C88 H104 Cl7 N21 Ni4 O45 S6'
_chemical_formula_weight         2851.27
_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                 100.9570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.3760(6)
_cell_length_b                   12.7124(2)
_cell_length_c                   34.4278(7)
_cell_measurement_temperature    173(2)
_cell_volume                     11763.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            78955
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5864
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.833
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         14557
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1476P)²+73.6668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2447
_refine_ls_wR_factor_ref         0.2800
_reflns_number_gt                10129
_reflns_number_total             14557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201132h.txt
_cod_data_source_block           lm05
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7050848
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 0.36346(2) 0.22882(5) 0.162953(19) 0.04042(19) Uani 1 1 d . . .
Ni2 Ni 0.58603(2) 0.22230(5) 0.152669(18) 0.03862(19) Uani 1 1 d . . .
N1 N 0.35277(17) 0.3810(3) 0.18143(12) 0.0436(9) Uani 1 1 d . . .
N2 N 0.43407(15) 0.2947(3) 0.16553(11) 0.0366(8) Uani 1 1 d . . .
N3 N 0.51913(16) 0.2907(3) 0.16255(11) 0.0362(8) Uani 1 1 d . . .
N4 N 0.60753(16) 0.3682(3) 0.16751(12) 0.0412(9) Uani 1 1 d . . .
N5 N 0.66007(19) 0.2163(4) 0.14507(15) 0.0550(12) Uani 1 1 d . . .
N6 N 0.38157(17) 0.0781(3) 0.14854(12) 0.0437(10) Uani 1 1 d . . .
N7 N 0.38006(15) 0.1590(3) 0.21932(12) 0.0373(8) Uani 1 1 d . . .
N8 N 0.39715(16) 0.1561(3) 0.28929(12) 0.0386(9) Uani 1 1 d . . .
N9 N 0.43656(16) 0.0747(3) 0.35734(12) 0.0396(9) Uani 1 1 d . . .
N10 N 0.44097(18) 0.2290(3) 0.40790(13) 0.0459(10) Uani 1 1 d . . .
C1 C 0.3100(2) 0.4205(5) 0.18806(19) 0.0546(14) Uani 1 1 d . . .
H1 H 0.2818 0.3757 0.1854 0.062(4) Uiso 1 1 calc R . .
C2 C 0.3053(3) 0.5237(6) 0.1986(2) 0.0659(17) Uani 1 1 d . . .
H2 H 0.2746 0.5491 0.2038 0.062(4) Uiso 1 1 calc R . .
C3 C 0.3459(3) 0.5902(5) 0.2015(2) 0.0649(17) Uani 1 1 d . . .
H3 H 0.3431 0.6622 0.2081 0.062(4) Uiso 1 1 calc R . .
C4 C 0.3896(2) 0.5511(4) 0.19464(18) 0.0507(13) Uani 1 1 d . . .
H4 H 0.4179 0.5955 0.1963 0.062(4) Uiso 1 1 calc R . .
C5 C 0.3925(2) 0.4454(4) 0.18518(14) 0.0409(11) Uani 1 1 d . . .
C6 C 0.43846(18) 0.3954(3) 0.17775(13) 0.0356(9) Uani 1 1 d . . .
C7 C 0.47450(18) 0.2473(4) 0.15828(13) 0.0367(10) Uani 1 1 d . . .
H7 H 0.4712 0.1765 0.1493 0.062(4) Uiso 1 1 calc R . .
C8 C 0.52417(19) 0.3916(3) 0.17513(13) 0.0372(10) Uani 1 1 d . . .
C9 C 0.4841(2) 0.4470(4) 0.18304(14) 0.0405(10) Uani 1 1 d . . .
H9 H 0.4874 0.5179 0.1918 0.062(4) Uiso 1 1 calc R . .
C10 C 0.5753(2) 0.4353(4) 0.17902(14) 0.0399(10) Uani 1 1 d . . .
C11 C 0.5904(2) 0.5350(4) 0.19298(16) 0.0499(13) Uani 1 1 d . . .
H11 H 0.5677 0.5836 0.2008 0.062(4) Uiso 1 1 calc R . .
C12 C 0.6406(3) 0.5606(5) 0.19505(19) 0.0594(16) Uani 1 1 d . . .
H12 H 0.6524 0.6276 0.2049 0.062(4) Uiso 1 1 calc R . .
C13 C 0.6727(3) 0.4923(5) 0.18342(19) 0.0592(16) Uani 1 1 d . . .
H13 H 0.7066 0.5110 0.1850 0.062(4) Uiso 1 1 calc R . .
C14 C 0.6554(2) 0.3941(5) 0.16911(16) 0.0487(12) Uani 1 1 d . . .
C15 C 0.6853(2) 0.3097(5) 0.1545(2) 0.0590(15) Uani 1 1 d . . .
C16 C 0.7342(3) 0.3216(7) 0.1494(3) 0.079(2) Uani 1 1 d . . .
H16 H 0.7516 0.3854 0.1566 0.062(4) Uiso 1 1 calc R . .
C17 C 0.7568(3) 0.2389(8) 0.1337(3) 0.092(3) Uani 1 1 d . . .
H17 H 0.7902 0.2454 0.1300 0.062(4) Uiso 1 1 calc R . .
C18 C 0.7309(3) 0.1474(8) 0.1235(3) 0.093(3) Uani 1 1 d . . .
H18 H 0.7461 0.0906 0.1123 0.062(4) Uiso 1 1 calc R . .
C19 C 0.6829(3) 0.1389(6) 0.1295(2) 0.0719(19) Uani 1 1 d . . .
H19 H 0.6653 0.0753 0.1223 0.062(4) Uiso 1 1 calc R . .
C20 C 0.3831(2) 0.0418(5) 0.11168(16) 0.0512(13) Uani 1 1 d . . .
H20 H 0.3769 0.0895 0.0901 0.062(4) Uiso 1 1 calc R . .
C21 C 0.3933(3) -0.0604(5) 0.10461(17) 0.0578(15) Uani 1 1 d . . .
H21 H 0.3940 -0.0828 0.0784 0.062(4) Uiso 1 1 calc R . .
C22 C 0.4025(3) -0.1316(5) 0.13523(17) 0.0595(16) Uani 1 1 d . . .
H22 H 0.4100 -0.2030 0.1307 0.062(4) Uiso 1 1 calc R . .
C23 C 0.4005(2) -0.0955(4) 0.17337(16) 0.0510(13) Uani 1 1 d . . .
H23 H 0.4058 -0.1427 0.1952 0.062(4) Uiso 1 1 calc R . .
C24 C 0.3907(2) 0.0096(4) 0.17896(14) 0.0396(10) Uani 1 1 d . . .
C25 C 0.39182(19) 0.0555(4) 0.21870(14) 0.0386(10) Uani 1 1 d . . .
C26 C 0.38229(19) 0.2028(4) 0.25454(14) 0.0401(11) Uani 1 1 d . . .
H26 H 0.3723 0.2744 0.2550 0.062(4) Uiso 1 1 calc R . .
C27 C 0.41002(19) 0.0534(3) 0.28857(14) 0.0377(10) Uani 1 1 d . . .
C28 C 0.4062(2) -0.0003(3) 0.25316(14) 0.0396(10) Uani 1 1 d . . .
H28 H 0.4132 -0.0734 0.2527 0.062(4) Uiso 1 1 calc R . .
C29 C 0.4310(2) 0.0056(4) 0.32747(14) 0.0401(10) Uani 1 1 d . . .
C30 C 0.4467(3) -0.0975(4) 0.33327(17) 0.0523(14) Uani 1 1 d . . .
H30 H 0.4415 -0.1469 0.3122 0.062(4) Uiso 1 1 calc R . .
C31 C 0.4705(3) -0.1264(5) 0.37100(18) 0.0585(15) Uani 1 1 d . . .
H31 H 0.4826 -0.1961 0.3760 0.062(4) Uiso 1 1 calc R . .
C32 C 0.4765(3) -0.0530(5) 0.40167(16) 0.0568(15) Uani 1 1 d . . .
H32 H 0.4926 -0.0723 0.4276 0.062(4) Uiso 1 1 calc R . .
C33 C 0.4589(2) 0.0482(4) 0.39384(15) 0.0462(12) Uani 1 1 d . . .
C34 C 0.4618(2) 0.1376(5) 0.42257(16) 0.0491(12) Uani 1 1 d . . .
C35 C 0.4850(3) 0.1293(5) 0.46169(17) 0.0631(17) Uani 1 1 d . . .
H35 H 0.5008 0.0658 0.4717 0.062(4) Uiso 1 1 calc R . .
C36 C 0.4844(3) 0.2179(6) 0.48636(18) 0.072(2) Uani 1 1 d . . .
H36 H 0.4990 0.2139 0.5137 0.062(4) Uiso 1 1 calc R . .
C37 C 0.4630(3) 0.3089(6) 0.4709(2) 0.076(2) Uani 1 1 d . . .
H37 H 0.4630 0.3697 0.4870 0.062(4) Uiso 1 1 calc R . .
C38 C 0.4414(3) 0.3113(5) 0.43184(18) 0.0659(19) Uani 1 1 d . . .
H38 H 0.4260 0.3747 0.4212 0.062(4) Uiso 1 1 calc R . .
C39 C 0.3438(5) 0.3714(9) 0.0412(3) 0.120(4) Uani 1 1 d . . .
H39A H 0.3799 0.3809 0.0479 0.20(3) Uiso 1 1 calc R . .
H39B H 0.3286 0.4329 0.0265 0.20(3) Uiso 1 1 calc R . .
H39C H 0.3361 0.3082 0.0249 0.20(3) Uiso 1 1 calc R . .
C40 C 0.2583(5) 0.3107(15) 0.0629(5) 0.190(8) Uani 1 1 d . . .
H40A H 0.2601 0.2626 0.0410 0.20(3) Uiso 1 1 calc R . .
H40B H 0.2370 0.3707 0.0530 0.20(3) Uiso 1 1 calc R . .
H40C H 0.2442 0.2736 0.0832 0.20(3) Uiso 1 1 calc R . .
N11 N 0.5000 0.1554(5) 0.2500 0.0410(13) Uani 1 2 d S . .
C41 C 0.1261(5) 0.2047(8) 0.1017(3) 0.106(3) Uani 1 1 d . . .
H41A H 0.1109 0.1635 0.1204 0.28(4) Uiso 1 1 calc R . .
H41B H 0.1020 0.2564 0.0884 0.28(4) Uiso 1 1 calc R . .
H41C H 0.1555 0.2414 0.1162 0.28(4) Uiso 1 1 calc R . .
C42 C 0.0842(4) 0.1049(9) 0.0351(3) 0.101(3) Uani 1 1 d . . .
H42A H 0.0836 0.0404 0.0194 0.28(4) Uiso 1 1 calc R . .
H42B H 0.0774 0.1656 0.0174 0.28(4) Uiso 1 1 calc R . .
H42C H 0.0587 0.1006 0.0516 0.28(4) Uiso 1 1 calc R . .
C43 C 0.1847(6) -0.2254(11) 0.0411(4) 0.140(5) Uani 1 1 d . . .
C44 C 0.1573(6) -0.2493(11) -0.0389(4) 0.145(5) Uani 1 1 d . . .
Cl1 Cl 0.46391(7) 0.40615(14) 0.58784(5) 0.0629(4) Uani 1 1 d . . .
Cl2 Cl 0.38214(8) 0.04782(16) -0.01657(6) 0.0728(5) Uani 1 1 d . . .
Cl3 Cl -0.0049(3) 0.2306(2) 0.2444(2) 0.0671(15) Uani 0.50 1 d PD . .
S1 S 0.32033(9) 0.35760(15) 0.08416(5) 0.0757(5) Uani 1 1 d . . .
S2 S 0.14395(8) 0.11939(18) 0.06602(6) 0.0762(5) Uani 1 1 d . . .
S3 S 0.16927(12) -0.14469(19) -0.00257(8) 0.0667(12) Uani 0.648(9) 1 d P . .
S3B S 0.2037(10) -0.210(2) 0.0064(7) 0.250(11) Uiso 0.352(9) 1 d P . .
O1 O 0.34640(17) 0.2628(3) 0.10396(11) 0.0567(10) Uani 1 1 d . . .
O2 O 0.28946(16) 0.1880(4) 0.15976(14) 0.0605(11) Uani 1 1 d . . .
O3 O 0.5000 0.2531(4) 0.2500 0.0476(12) Uani 1 2 d S . .
O4 O 0.49184(14) 0.1043(3) 0.21792(10) 0.0461(8) Uani 1 1 d . . .
O5 O 0.1555(2) 0.0150(4) 0.08663(17) 0.0794(14) Uani 1 1 d . . .
O6 O 0.2162(4) -0.0987(7) -0.0113(3) 0.144(3) Uani 1 1 d . . .
O7 O 0.4623(3) 0.3037(5) 0.57139(16) 0.098(2) Uani 1 1 d . . .
O8 O 0.4583(4) 0.4740(6) 0.5541(2) 0.128(3) Uani 1 1 d . . .
O9 O 0.5097(3) 0.4221(8) 0.6120(2) 0.145(4) Uani 1 1 d . . .
O10 O 0.4237(2) 0.4197(6) 0.60772(19) 0.103(2) Uani 1 1 d . . .
O11 O 0.3505(4) -0.0046(8) -0.0445(3) 0.162(4) Uani 1 1 d . . .
O12 O 0.3558(4) 0.1181(7) 0.0031(3) 0.149(4) Uani 1 1 d . . .
O13 O 0.4070(3) -0.0234(7) 0.0121(2) 0.123(3) Uani 1 1 d . . .
O14 O 0.4169(3) 0.1012(7) -0.0338(2) 0.116(2) Uani 1 1 d . . .
O15 O 0.0205(6) 0.3143(11) 0.2530(5) 0.208(16) Uani 0.50 1 d PD . .
O16 O 0.0048(6) 0.1294(8) 0.2579(4) 0.157(9) Uani 0.50 1 d PD . .
O17 O -0.0130(3) 0.2179(6) 0.2013(2) 0.057(2) Uani 0.50 1 d PD . .
O18 O -0.0558(3) 0.2416(6) 0.2510(3) 0.056(2) Uani 0.50 1 d PD . .
O23 O 0.2584(2) 0.0338(4) 0.10877(16) 0.0778(14) Uani 1 1 d . . .
O24 O 0.2775(3) 0.0339(11) 0.0348(2) 0.168(5) Uani 1 1 d . . .
O25 O 0.2702(3) 0.1242(7) 0.2306(3) 0.124(3) Uani 1 1 d . . .
Cl4A Cl 0.1999(2) 0.3456(5) 0.2280(3) 0.087(2) Uani 0.482(13) 1 d PD A 1
O19A O 0.1899(8) 0.322(2) 0.1927(6) 0.211(16) Uani 0.482(13) 1 d PD A 1
O20A O 0.2065(11) 0.4479(14) 0.2288(10) 0.26(2) Uani 0.482(13) 1 d PD A 1
O21A O 0.1662(9) 0.3285(14) 0.2457(9) 0.30(3) Uani 0.482(13) 1 d PD A 1
O22A O 0.2398(8) 0.305(3) 0.2436(8) 0.30(3) Uani 0.482(13) 1 d PD A 1
Cl4B Cl 0.20415(17) 0.3719(5) 0.2472(2) 0.071(2) Uani 0.518(13) 1 d PD A 2
O19B O 0.2046(6) 0.4490(17) 0.2771(6) 0.28(2) Uani 0.518(13) 1 d PD A 2
O20B O 0.1948(4) 0.424(2) 0.2100(5) 0.187(17) Uani 0.518(13) 1 d PD A 2
O21B O 0.1666(5) 0.2998(11) 0.2501(6) 0.147(10) Uani 0.518(13) 1 d PD A 2
O22B O 0.2525(5) 0.3277(12) 0.2542(4) 0.088(5) Uani 0.518(13) 1 d PD A 2
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'
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'
S S 0.1246 0.1234 '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
O1 Ni1 N6 88.70(17) . . ?
O1 Ni1 O2 87.93(18) . . ?
N6 Ni1 O2 91.81(18) . . ?
O1 Ni1 N1 95.09(17) . . ?
N6 Ni1 N1 173.79(17) . . ?
O2 Ni1 N1 93.23(18) . . ?
O1 Ni1 N2 89.55(17) . . ?
N6 Ni1 N2 96.87(17) . . ?
O2 Ni1 N2 170.90(17) . . ?
N1 Ni1 N2 78.28(17) . . ?
O1 Ni1 N7 167.26(16) . . ?
N6 Ni1 N7 79.07(16) . . ?
O2 Ni1 N7 88.90(17) . . ?
N1 Ni1 N7 97.41(16) . . ?
N2 Ni1 N7 95.39(15) . . ?
N4 Ni2 N9 174.92(17) . 2_655 ?
N4 Ni2 N10 104.59(17) . 2_655 ?
N9 Ni2 N10 79.91(17) 2_655 2_655 ?
N4 Ni2 N5 79.6(2) . . ?
N9 Ni2 N5 102.76(19) 2_655 . ?
N10 Ni2 N5 92.5(2) 2_655 . ?
N4 Ni2 N3 78.30(17) . . ?
N9 Ni2 N3 99.57(16) 2_655 . ?
N10 Ni2 N3 89.48(17) 2_655 . ?
N5 Ni2 N3 157.59(18) . . ?
N4 Ni2 N8 97.29(15) . 2_655 ?
N9 Ni2 N8 78.15(16) 2_655 2_655 ?
N10 Ni2 N8 158.02(16) 2_655 2_655 ?
N5 Ni2 N8 93.48(18) . 2_655 ?
N3 Ni2 N8 92.93(16) . 2_655 ?
C1 N1 C5 118.3(5) . . ?
C1 N1 Ni1 125.7(4) . . ?
C5 N1 Ni1 115.9(4) . . ?
C7 N2 C6 117.6(4) . . ?
C7 N2 Ni1 127.4(3) . . ?
C6 N2 Ni1 114.9(3) . . ?
C7 N3 C8 117.9(4) . . ?
C7 N3 Ni2 128.4(3) . . ?
C8 N3 Ni2 113.8(3) . . ?
C10 N4 C14 121.6(5) . . ?
C10 N4 Ni2 119.5(3) . . ?
C14 N4 Ni2 118.7(4) . . ?
C19 N5 C15 118.6(6) . . ?
C19 N5 Ni2 128.1(5) . . ?
C15 N5 Ni2 113.1(4) . . ?
C24 N6 C20 118.2(5) . . ?
C24 N6 Ni1 115.5(3) . . ?
C20 N6 Ni1 126.3(4) . . ?
C26 N7 C25 116.9(4) . . ?
C26 N7 Ni1 129.1(3) . . ?
C25 N7 Ni1 113.9(3) . . ?
C26 N8 C27 116.8(4) . . ?
C26 N8 Ni2 129.9(3) . 2_655 ?
C27 N8 Ni2 112.7(3) . 2_655 ?
C33 N9 C29 121.6(4) . . ?
C33 N9 Ni2 118.3(4) . 2_655 ?
C29 N9 Ni2 120.0(3) . 2_655 ?
C38 N10 C34 119.4(5) . . ?
C38 N10 Ni2 127.8(4) . 2_655 ?
C34 N10 Ni2 112.7(3) . 2_655 ?
N1 C1 C2 122.4(6) . . ?
C1 C2 C3 119.2(6) . . ?
C4 C3 C2 119.1(6) . . ?
C3 C4 C5 119.1(6) . . ?
N1 C5 C4 122.0(5) . . ?
N1 C5 C6 115.0(4) . . ?
C4 C5 C6 123.1(5) . . ?
N2 C6 C9 120.9(5) . . ?
N2 C6 C5 115.8(4) . . ?
C9 C6 C5 123.3(4) . . ?
N3 C7 N2 125.2(4) . . ?
N3 C8 C9 120.9(4) . . ?
N3 C8 C10 114.8(5) . . ?
C9 C8 C10 124.3(4) . . ?
C8 C9 C6 117.6(4) . . ?
N4 C10 C11 121.0(5) . . ?
N4 C10 C8 113.3(4) . . ?
C11 C10 C8 125.7(5) . . ?
C10 C11 C12 116.9(6) . . ?
C13 C12 C11 121.5(5) . . ?
C12 C13 C14 119.1(6) . . ?
N4 C14 C13 119.8(6) . . ?
N4 C14 C15 113.8(5) . . ?
C13 C14 C15 126.4(6) . . ?
N5 C15 C16 120.9(7) . . ?
N5 C15 C14 114.5(5) . . ?
C16 C15 C14 124.5(6) . . ?
C17 C16 C15 118.8(8) . . ?
C18 C17 C16 119.7(8) . . ?
C17 C18 C19 119.4(8) . . ?
N5 C19 C18 122.5(8) . . ?
N6 C20 C21 122.4(5) . . ?
C20 C21 C22 120.3(5) . . ?
C21 C22 C23 118.0(6) . . ?
C24 C23 C22 119.3(5) . . ?
N6 C24 C23 121.9(5) . . ?
N6 C24 C25 115.5(4) . . ?
C23 C24 C25 122.6(4) . . ?
N7 C25 C28 121.1(4) . . ?
N7 C25 C24 115.7(4) . . ?
C28 C25 C24 123.1(4) . . ?
N7 C26 N8 126.1(4) . . ?
N8 C27 C28 121.0(4) . . ?
N8 C27 C29 115.8(4) . . ?
C28 C27 C29 123.0(4) . . ?
C25 C28 C27 117.9(4) . . ?
N9 C29 C30 121.6(5) . . ?
N9 C29 C27 113.2(4) . . ?
C30 C29 C27 125.1(5) . . ?
C29 C30 C31 117.7(5) . . ?
C30 C31 C32 119.9(5) . . ?
C33 C32 C31 119.2(5) . . ?
N9 C33 C32 120.0(5) . . ?
N9 C33 C34 112.8(5) . . ?
C32 C33 C34 127.2(5) . . ?
N10 C34 C35 121.0(6) . . ?
N10 C34 C33 116.1(5) . . ?
C35 C34 C33 122.9(5) . . ?
C34 C35 C36 118.1(6) . . ?
C37 C36 C35 119.7(6) . . ?
C36 C37 C38 118.7(7) . . ?
N10 C38 C37 123.0(6) . . ?
O3 N11 O4 120.9(3) . 2_655 ?
O3 N11 O4 120.9(3) . . ?
O4 N11 O4 118.1(6) 2_655 . ?
O9 Cl1 O10 113.2(4) . . ?
O9 Cl1 O7 109.3(5) . . ?
O10 Cl1 O7 109.7(4) . . ?
O9 Cl1 O8 110.2(6) . . ?
O10 Cl1 O8 110.3(5) . . ?
O7 Cl1 O8 103.8(4) . . ?
O11 Cl2 O14 109.8(6) . . ?
O11 Cl2 O12 109.9(7) . . ?
O14 Cl2 O12 110.7(6) . . ?
O11 Cl2 O13 109.9(6) . . ?
O14 Cl2 O13 109.4(5) . . ?
O12 Cl2 O13 107.1(6) . . ?
Cl3 Cl3 O15 96.3(15) 2 2 ?
Cl3 Cl3 O15 64.4(13) 2 . ?
O15 Cl3 O15 53.7(18) 2 . ?
Cl3 Cl3 O16 92.7(6) 2 2 ?
O15 Cl3 O16 158.1(16) 2 2 ?
O15 Cl3 O16 147.1(13) . 2 ?
Cl3 Cl3 O16 69.3(6) 2 . ?
O15 Cl3 O16 152.2(14) 2 . ?
O15 Cl3 O16 129.8(10) . . ?
O16 Cl3 O16 23.8(11) 2 . ?
Cl3 Cl3 O18 108(3) 2 . ?
O15 Cl3 O18 61.4(11) 2 . ?
O15 Cl3 O18 112.2(10) . . ?
O16 Cl3 O18 96.8(10) 2 . ?
O16 Cl3 O18 99.6(8) . . ?
Cl3 Cl3 O17 150(3) 2 . ?
O15 Cl3 O17 101.0(10) 2 . ?
O15 Cl3 O17 107.3(9) . . ?
O16 Cl3 O17 80.3(9) 2 . ?
O16 Cl3 O17 102.8(7) . . ?
O18 Cl3 O17 101.6(6) . . ?
Cl3 Cl3 O18 57(3) 2 2 ?
O15 Cl3 O18 107.2(11) 2 2 ?
O15 Cl3 O18 53.8(9) . 2 ?
O16 Cl3 O18 94.4(9) 2 2 ?
O16 Cl3 O18 85.4(8) . 2 ?
O18 Cl3 O18 162.4(6) . 2 ?
O17 Cl3 O18 93.6(7) . 2 ?
Cl3 Cl3 O17 23(3) 2 2 ?
O15 Cl3 O17 91.9(10) 2 2 ?
O15 Cl3 O17 79.0(9) . 2 ?
O16 Cl3 O17 88.3(7) 2 2 ?
O16 Cl3 O17 65.2(7) . 2 ?
O18 Cl3 O17 85.9(7) . 2 ?
O17 Cl3 O17 167.0(6) . 2 ?
O18 Cl3 O17 80.8(4) 2 2 ?
O1 S1 C39 104.4(5) . . ?
O1 S1 C40 104.3(6) . . ?
C39 S1 C40 99.2(8) . . ?
O5 S2 C41 105.8(4) . . ?
O5 S2 C42 106.0(4) . . ?
C41 S2 C42 97.7(6) . . ?
S3B S3 O6 70.8(12) . . ?
S3B S3 C43 50.9(12) . . ?
O6 S3 C43 108.5(7) . . ?
S3B S3 C44 73.4(12) . . ?
O6 S3 C44 101.4(6) . . ?
C43 S3 C44 98.1(8) . . ?
S3 S3B O6 61.8(13) . . ?
S1 O1 Ni1 128.5(3) . . ?
S3 O6 S3B 47.4(10) . . ?
O15 O15 Cl3 68.6(11) 2 2 ?
O15 O15 Cl3 57.7(10) 2 . ?
Cl3 O15 Cl3 19.4(5) 2 . ?
O15 O15 O18 134.2(8) 2 2 ?
Cl3 O15 O18 70.3(10) 2 2 ?
Cl3 O15 O18 77.0(9) . 2 ?
O16 O16 Cl3 87.0(7) 2 2 ?
O16 O16 Cl3 69.3(6) 2 . ?
Cl3 O16 Cl3 18.0(5) 2 . ?
O16 O16 O17 137.3(16) 2 2 ?
Cl3 O16 O17 54.3(7) 2 2 ?
Cl3 O16 O17 70.3(7) . 2 ?
Cl3 O17 O16 45.4(4) . 2 ?
Cl3 O17 Cl3 6.6(6) . 2 ?
O16 O17 Cl3 44.5(4) 2 2 ?
O15 O18 Cl3 48.3(6) 2 . ?
O15 O18 Cl3 49.1(6) 2 2 ?
Cl3 O18 Cl3 14.2(6) . 2 ?
O21A Cl4A O19A 113.9(12) . . ?
O21A Cl4A O22A 113.6(12) . . ?
O19A Cl4A O22A 109.9(12) . . ?
O21A Cl4A O20A 106.3(11) . . ?
O19A Cl4A O20A 105.6(12) . . ?
O22A Cl4A O20A 107.0(12) . . ?
O21B Cl4B O22B 113.9(8) . . ?
O21B Cl4B O19B 108.0(9) . . ?
O22B Cl4B O19B 105.8(8) . . ?
O21B Cl4B O20B 111.0(9) . . ?
O22B Cl4B O20B 109.8(8) . . ?
O19B Cl4B O20B 107.9(10) . . ?
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 O1 2.042(4) . ?
Ni1 N6 2.064(5) . ?
Ni1 O2 2.074(4) . ?
Ni1 N1 2.074(5) . ?
Ni1 N2 2.093(4) . ?
Ni1 N7 2.103(4) . ?
Ni2 N4 1.983(4) . ?
Ni2 N9 1.985(4) 2_655 ?
Ni2 N10 2.078(4) 2_655 ?
Ni2 N5 2.094(5) . ?
Ni2 N3 2.113(4) . ?
Ni2 N8 2.136(4) 2_655 ?
N1 C1 1.332(8) . ?
N1 C5 1.347(7) . ?
N2 C7 1.325(7) . ?
N2 C6 1.346(6) . ?
N3 C7 1.323(6) . ?
N3 C8 1.352(6) . ?
N4 C10 1.339(7) . ?
N4 C14 1.343(7) . ?
N5 C19 1.332(9) . ?
N5 C15 1.382(8) . ?
N6 C24 1.349(6) . ?
N6 C20 1.358(7) . ?
N7 C26 1.325(6) . ?
N7 C25 1.356(6) . ?
N8 C26 1.328(6) . ?
N8 C27 1.354(6) . ?
N8 Ni2 2.136(4) 2_655 ?
N9 C33 1.332(6) . ?
N9 C29 1.339(6) . ?
N9 Ni2 1.985(4) 2_655 ?
N10 C38 1.331(7) . ?
N10 C34 1.349(7) . ?
N10 Ni2 2.078(4) 2_655 ?
C1 C2 1.373(9) . ?
C2 C3 1.384(10) . ?
C3 C4 1.358(9) . ?
C4 C5 1.389(7) . ?
C5 C6 1.475(7) . ?
C6 C9 1.392(7) . ?
C8 C9 1.373(7) . ?
C8 C10 1.489(7) . ?
C10 C11 1.390(7) . ?
C11 C12 1.402(9) . ?
C12 C13 1.348(10) . ?
C13 C14 1.390(8) . ?
C14 C15 1.493(9) . ?
C15 C16 1.389(10) . ?
C16 C17 1.382(13) . ?
C17 C18 1.373(13) . ?
C18 C19 1.374(11) . ?
C20 C21 1.361(9) . ?
C21 C22 1.375(9) . ?
C22 C23 1.402(8) . ?
C23 C24 1.383(7) . ?
C24 C25 1.482(7) . ?
C25 C28 1.374(6) . ?
C27 C28 1.384(6) . ?
C27 C29 1.483(6) . ?
C29 C30 1.383(7) . ?
C30 C31 1.387(8) . ?
C31 C32 1.396(9) . ?
C32 C33 1.382(8) . ?
C33 C34 1.499(8) . ?
C34 C35 1.379(8) . ?
C35 C36 1.412(10) . ?
C36 C37 1.360(10) . ?
C37 C38 1.361(9) . ?
C39 S1 1.729(10) . ?
C40 S1 1.818(13) . ?
N11 O3 1.241(8) . ?
N11 O4 1.264(5) 2_655 ?
N11 O4 1.264(5) . ?
C41 S2 1.777(10) . ?
C42 S2 1.783(10) . ?
C43 S3 1.803(13) . ?
C44 S3 1.812(11) . ?
Cl1 O9 1.382(7) . ?
Cl1 O10 1.414(6) . ?
Cl1 O7 1.418(6) . ?
Cl1 O8 1.432(7) . ?
Cl2 O11 1.342(8) . ?
Cl2 O14 1.390(6) . ?
Cl2 O12 1.402(7) . ?
Cl2 O13 1.415(7) . ?
Cl3 Cl3 0.425(11) 2 ?
Cl3 O15 1.157(13) 2 ?
Cl3 O15 1.275(9) . ?
Cl3 O16 1.288(10) 2 ?
Cl3 O16 1.375(10) . ?
Cl3 O18 1.460(11) . ?
Cl3 O17 1.467(10) . ?
Cl3 O18 1.644(14) 2 ?
Cl3 O17 1.847(11) 2 ?
S1 O1 1.497(4) . ?
S2 O5 1.510(6) . ?
S3 S3B 1.25(3) . ?
S3 O6 1.493(10) . ?
S3B O6 1.60(3) . ?
O15 O15 1.10(3) 2 ?
O15 Cl3 1.157(13) 2 ?
O15 O18 1.36(2) 2 ?
O16 O16 0.55(2) 2 ?
O16 Cl3 1.288(10) 2 ?
O16 O17 1.781(18) 2 ?
O17 O16 1.781(18) 2 ?
O17 Cl3 1.847(11) 2 ?
O18 O15 1.36(2) 2 ?
O18 Cl3 1.644(14) 2 ?
Cl4A O21A 1.217(17) . ?
Cl4A O19A 1.233(18) . ?
Cl4A O22A 1.235(18) . ?
Cl4A O20A 1.312(16) . ?
Cl4B O21B 1.393(12) . ?
Cl4B O22B 1.414(12) . ?
Cl4B O19B 1.418(14) . ?
Cl4B O20B 1.420(12) . ?
