#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:43:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179986 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/80/7028017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7028017
loop_
_publ_author_name
'Steed, Jonathan W.'
'McCool, Brian J.'
'Junk, Peter C.'
_publ_section_title
;
 Hydrogen bonded polymers and oligomers from metal salts and 18-crown-6
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3417
_journal_paper_doi               10.1039/a805492d
_journal_year                    1998
_chemical_formula_sum            'C48 H122 Br8 Ni4 O50'
_chemical_formula_weight         2373.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.058(2)
_cell_angle_beta                 96.469(2)
_cell_angle_gamma                100.730(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6227(4)
_cell_length_b                   9.7835(5)
_cell_length_c                   25.5561(13)
_cell_measurement_reflns_used    n/a
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      n/a
_cell_measurement_theta_min      n/a
_cell_volume                     2342.0(2)
_computing_cell_refinement       Denzo-SMN
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    RES2INS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean n/a
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  KappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_sigmaI/netI    0.1028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19469
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    4.293
_exptl_absorpt_correction_T_max  0.8140
_exptl_absorpt_correction_T_min  0.3591
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.0056(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0796P)²+6.3662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                7070
_reflns_number_total             8531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d805492sup1.cif
_cod_data_source_block           nibr18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+6.3662P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+6.3662P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2341.99(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.65026(6) 0.31600(6) -0.51432(3) 0.03204(18) Uani 1 d . . .
Br2 Br 0.88993(6) -0.09619(6) -0.37230(3) 0.03675(19) Uani 1 d . . .
Br3 Br 1.53948(6) 0.50766(6) -0.18387(2) 0.03153(18) Uani 1 d . . .
Br4 Br 0.73857(6) 0.30782(6) 0.00588(3) 0.0393(2) Uani 1 d . . .
Ni1 Ni 1.21372(7) 0.20186(6) -0.27685(3) 0.01898(18) Uani 1 d . . .
Ni2 Ni 1.0000 0.0000 0.0000 0.0226(2) Uani 1 d S . .
Ni3 Ni 1.5000 0.5000 -0.5000 0.0224(2) Uani 1 d S . .
O1 O 1.3293(4) 0.3270(4) -0.32280(16) 0.0243(8) Uani 1 d . . .
H1B H 1.3263 0.4182 -0.3211 0.029 Uiso 1 d R . .
H1A H 1.4221 0.3221 -0.3344 0.029 Uiso 1 d R . .
O2 O 1.0985(4) 0.0798(4) -0.22988(18) 0.0312(9) Uani 1 d . . .
H2A H 1.0285 0.0995 -0.2139 0.037 Uiso 1 d R . .
H2B H 1.1100 -0.0223 -0.2238 0.037 Uiso 1 d R . .
O3 O 1.4030(4) 0.1807(4) -0.23197(16) 0.0268(8) Uani 1 d . . .
O4 O 1.0274(4) 0.2255(4) -0.32130(16) 0.0252(8) Uani 1 d . . .
O5 O 1.2028(4) 0.3801(4) -0.23135(16) 0.0262(8) Uani 1 d . . .
H5A H 1.1631 0.3762 -0.2041 0.031 Uiso 1 d R . .
H5B H 1.2881 0.4162 -0.2237 0.031 Uiso 1 d R . .
O6 O 1.2270(4) 0.0258(4) -0.32345(16) 0.0245(8) Uani 1 d . . .
H6A H 1.1463 -0.0063 -0.3416 0.029 Uiso 1 d R . .
H6B H 1.2762 0.0448 -0.3496 0.029 Uiso 1 d R . .
O7 O 1.3189(5) 0.3735(4) -0.54367(17) 0.0346(10) Uani 1 d . . .
H7A H 1.3320 0.3333 -0.5684 0.042 Uiso 1 d R . .
O8 O 1.4430(4) 0.4130(4) -0.43256(16) 0.0281(9) Uani 1 d . . .
H8A H 1.4535 0.4664 -0.3982 0.034 Uiso 1 d R . .
H8B H 1.3598 0.3706 -0.4304 0.034 Uiso 1 d R . .
O9 O 1.0674(5) 0.0114(4) -0.07292(17) 0.0356(10) Uani 1 d . . .
H9B H 1.1254 0.0858 -0.0821 0.043 Uiso 1 d R . .
H9A H 1.0264 -0.0248 -0.1008 0.043 Uiso 1 d R . .
O10 O 0.9521(4) -0.2152(4) -0.01498(19) 0.0326(10) Uani 1 d . . .
H10B H 1.0319 -0.2503 -0.0125 0.039 Uiso 1 d R . .
H10A H 1.0340 -0.2273 -0.0379 0.039 Uiso 1 d R . .
O11 O 0.7984(4) 0.0104(4) -0.03348(18) 0.0326(10) Uani 1 d . . .
O1A O 1.0823(5) 0.4277(4) -0.39296(19) 0.0343(10) Uani 1 d . . .
O2A O 1.1833(5) 0.2265(4) -0.46005(18) 0.0343(10) Uani 1 d . . .
O3A O 1.3984(5) 0.0947(4) -0.40315(18) 0.0337(9) Uani 1 d . . .
O4A O 1.6004(4) 0.2862(4) -0.32484(19) 0.0356(10) Uani 1 d . . .
O5A O 1.5672(4) 0.5646(4) -0.34114(17) 0.0329(9) Uani 1 d . . .
O6A O 1.2953(5) 0.6005(4) -0.31510(19) 0.0352(10) Uani 1 d . . .
C1A C 1.0357(7) 0.3932(7) -0.4482(3) 0.0402(15) Uani 1 d . . .
H1A1 H 1.0985 0.4542 -0.4691 0.048 Uiso 1 calc R . .
H1A2 H 0.9374 0.4094 -0.4566 0.048 Uiso 1 calc R . .
C2A C 1.0393(7) 0.2436(7) -0.4627(3) 0.0420(16) Uani 1 d . . .
H2A1 H 0.9892 0.1832 -0.4380 0.050 Uiso 1 calc R . .
H2A2 H 0.9901 0.2159 -0.4989 0.050 Uiso 1 calc R . .
C3A C 1.1934(7) 0.0825(6) -0.4676(3) 0.0386(15) Uani 1 d . . .
H3A1 H 1.1527 0.0460 -0.5041 0.046 Uiso 1 calc R . .
H3A2 H 1.1378 0.0274 -0.4429 0.046 Uiso 1 calc R . .
C4A C 1.3447(8) 0.0673(6) -0.4583(3) 0.0379(15) Uani 1 d . . .
H4A1 H 1.3526 -0.0286 -0.4702 0.045 Uiso 1 calc R . .
H4A2 H 1.4028 0.1332 -0.4791 0.045 Uiso 1 calc R . .
C5A C 1.5473(7) 0.0941(7) -0.3941(3) 0.0402(15) Uani 1 d . . .
H5A1 H 1.5985 0.1557 -0.4181 0.048 Uiso 1 calc R . .
H5A2 H 1.5638 -0.0016 -0.4014 0.048 Uiso 1 calc R . .
C6A C 1.6028(7) 0.1440(7) -0.3379(3) 0.0418(16) Uani 1 d . . .
H6A1 H 1.5454 0.0860 -0.3145 0.050 Uiso 1 calc R . .
H6A2 H 1.7022 0.1299 -0.3307 0.050 Uiso 1 calc R . .
C7A C 1.7063(7) 0.3856(7) -0.3442(3) 0.0381(15) Uani 1 d . . .
H7A1 H 1.6887 0.3826 -0.3832 0.046 Uiso 1 calc R . .
H7A2 H 1.8019 0.3642 -0.3342 0.046 Uiso 1 calc R . .
C8A C 1.6994(6) 0.5296(7) -0.3202(3) 0.0363(14) Uani 1 d . . .
H8A1 H 1.7056 0.5293 -0.2813 0.044 Uiso 1 calc R . .
H8A2 H 1.7802 0.5994 -0.3290 0.044 Uiso 1 calc R . .
C9A C 1.5421(7) 0.6907(6) -0.3156(2) 0.0349(14) Uani 1 d . . .
H9A1 H 1.6127 0.7715 -0.3238 0.042 Uiso 1 calc R . .
H9A2 H 1.5525 0.6850 -0.2769 0.042 Uiso 1 calc R . .
C10A C 1.3953(8) 0.7093(6) -0.3347(3) 0.0385(15) Uani 1 d . . .
H10A H 1.3810 0.8021 -0.3217 0.046 Uiso 1 calc R . .
H10B H 1.3806 0.7028 -0.3738 0.046 Uiso 1 calc R . .
C11A C 1.1488(8) 0.6115(7) -0.3263(3) 0.0428(16) Uani 1 d . . .
H11A H 1.1406 0.7092 -0.3174 0.051 Uiso 1 calc R . .
H11B H 1.0930 0.5521 -0.3028 0.051 Uiso 1 calc R . .
C12A C 1.0846(7) 0.5717(7) -0.3807(3) 0.0413(16) Uani 1 d . . .
H12A H 0.9861 0.5895 -0.3854 0.050 Uiso 1 calc R . .
H12B H 1.1402 0.6283 -0.4050 0.050 Uiso 1 calc R . .
O1B O 0.8327(4) 0.1172(4) -0.21028(19) 0.0329(9) Uani 1 d . . .
O2B O 0.9017(5) -0.1335(4) -0.16597(19) 0.0368(10) Uani 1 d . . .
O3B O 1.1548(5) -0.1784(4) -0.20807(19) 0.0354(10) Uani 1 d . . .
O4B O 1.3744(5) 0.0223(4) -0.14532(18) 0.0337(10) Uani 1 d . . .
O5B O 1.2515(5) 0.2359(4) -0.09909(18) 0.0334(9) Uani 1 d . . .
O6B O 1.0279(4) 0.3504(4) -0.15449(19) 0.0346(10) Uani 1 d . . .
C1B C 0.7397(10) -0.0199(11) -0.2158(5) 0.035(3) Uani 0.670(15) d P A 1
H1B1 H 0.6399 -0.0064 -0.2175 0.042 Uiso 0.670(15) calc PR A 1
H1B2 H 0.7499 -0.0670 -0.2500 0.042 Uiso 0.670(15) calc PR A 1
C2B C 0.7623(8) -0.1093(7) -0.1764(5) 0.069(3) Uani 1 d . . .
C3B C 0.9192(8) -0.2571(7) -0.1938(4) 0.056(2) Uani 1 d . . .
H3B1 H 0.8914 -0.2517 -0.2320 0.067 Uiso 1 calc R . .
H3B2 H 0.8548 -0.3379 -0.1822 0.067 Uiso 1 calc R . .
C4B C 1.0661(9) -0.2794(7) -0.1854(4) 0.057(2) Uani 1 d . . .
H4B1 H 1.0979 -0.2757 -0.1470 0.069 Uiso 1 calc R . .
H4B2 H 1.0708 -0.3728 -0.2012 0.069 Uiso 1 calc R . .
C5B C 1.3051(7) -0.1839(7) -0.2000(3) 0.0415(16) Uani 1 d . . .
H5B1 H 1.3154 -0.2826 -0.2038 0.050 Uiso 1 calc R . .
H5B2 H 1.3526 -0.1346 -0.2279 0.050 Uiso 1 calc R . .
C6B C 1.3766(7) -0.1232(7) -0.1493(3) 0.0442(17) Uani 1 d . . .
H6B1 H 1.3282 -0.1691 -0.1209 0.053 Uiso 1 calc R . .
H6B2 H 1.4764 -0.1373 -0.1452 0.053 Uiso 1 calc R . .
C7B C 1.4194(7) 0.0840(7) -0.0926(3) 0.0377(15) Uani 1 d . . .
H7B1 H 1.5208 0.0801 -0.0821 0.045 Uiso 1 calc R . .
H7B2 H 1.3617 0.0322 -0.0676 0.045 Uiso 1 calc R . .
C8B C 1.4003(7) 0.2326(7) -0.0910(3) 0.0359(14) Uani 1 d . . .
H8B1 H 1.4434 0.2813 -0.0564 0.043 Uiso 1 calc R . .
H8B2 H 1.4488 0.2811 -0.1189 0.043 Uiso 1 calc R . .
C9B C 1.2267(8) 0.3732(6) -0.0882(3) 0.0434(17) Uani 1 d . . .
H9B1 H 1.2797 0.4384 -0.1107 0.052 Uiso 1 calc R . .
H9B2 H 1.2613 0.4051 -0.0508 0.052 Uiso 1 calc R . .
C10B C 1.0692(8) 0.3732(8) -0.0992(3) 0.0442(16) Uani 1 d . . .
H10C H 1.0146 0.2985 -0.0808 0.053 Uiso 1 calc R . .
H10D H 1.0493 0.4638 -0.0861 0.053 Uiso 1 calc R . .
C11B C 0.8803(7) 0.3504(7) -0.1684(4) 0.053(2) Uani 1 d . . .
C12B C 0.7883(10) 0.2096(10) -0.1708(5) 0.042(3) Uani 0.670(15) d P A 1
H12C H 0.7972 0.1714 -0.1358 0.050 Uiso 0.670(15) calc PR A 1
H12D H 0.6874 0.2161 -0.1806 0.050 Uiso 0.670(15) calc PR A 1
C1C C 0.747(2) 0.042(2) -0.1818(15) 0.056(9) Uani 0.330(15) d P A 2
H1C2 H 0.6480 0.0414 -0.1970 0.067 Uiso 0.330(15) calc PR A 2
H1C1 H 0.7611 0.0889 -0.1458 0.067 Uiso 0.330(15) calc PR A 2
C12C C 0.828(2) 0.2706(18) -0.2119(8) 0.033(5) Uani 0.330(15) d P A 2
H12E H 0.8810 0.3073 -0.2408 0.040 Uiso 0.330(15) calc PR A 2
H12F H 0.7276 0.2794 -0.2210 0.040 Uiso 0.330(15) calc PR A 2
O1S O 1.7330(5) 0.5787(5) -0.06827(19) 0.0415(11) Uani 1 d . . .
O2S O 1.4145(5) 0.2106(5) 0.0433(2) 0.0438(12) Uani 1 d . . .
H2S2 H 1.5149 0.2323 0.0380 0.053 Uiso 1 d R . .
H2S1 H 1.3992 0.2694 0.0714 0.053 Uiso 1 d R . .
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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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
O1 Ni1 O2 178.90(17) . .
O1 Ni1 O4 90.30(15) . .
O2 Ni1 O4 89.85(16) . .
O1 Ni1 O5 87.39(16) . .
O2 Ni1 O5 91.53(17) . .
O4 Ni1 O5 87.72(15) . .
O1 Ni1 O6 91.44(16) . .
O2 Ni1 O6 89.64(17) . .
O4 Ni1 O6 92.24(15) . .
O5 Ni1 O6 178.83(16) . .
O1 Ni1 O3 89.15(15) . .
O2 Ni1 O3 90.69(16) . .
O4 Ni1 O3 179.27(14) . .
O5 Ni1 O3 91.77(15) . .
O6 Ni1 O3 88.26(15) . .
O9 Ni2 O9 180.0 . 2_755
O9 Ni2 O11 89.38(19) . .
O9 Ni2 O11 90.62(19) 2_755 .
O9 Ni2 O11 90.62(19) . 2_755
O9 Ni2 O11 89.38(19) 2_755 2_755
O11 Ni2 O11 180.0 . 2_755
O9 Ni2 O10 92.27(18) . 2_755
O9 Ni2 O10 87.73(18) 2_755 2_755
O11 Ni2 O10 90.44(15) . 2_755
O11 Ni2 O10 89.56(15) 2_755 2_755
O9 Ni2 O10 87.73(18) . .
O9 Ni2 O10 92.27(18) 2_755 .
O11 Ni2 O10 89.56(15) . .
O11 Ni2 O10 90.44(15) 2_755 .
O10 Ni2 O10 180.0 2_755 .
O8 Ni3 O8 180.0 . 2_864
O8 Ni3 O7 89.80(16) . .
O8 Ni3 O7 90.20(16) 2_864 .
O8 Ni3 O7 90.20(16) . 2_864
O8 Ni3 O7 89.80(16) 2_864 2_864
O7 Ni3 O7 180.0 . 2_864
O8 Ni3 Br1 89.99(11) . .
O8 Ni3 Br1 90.01(11) 2_864 .
O7 Ni3 Br1 91.67(13) . .
O7 Ni3 Br1 88.33(13) 2_864 .
O8 Ni3 Br1 90.01(11) . 2_864
O8 Ni3 Br1 89.99(11) 2_864 2_864
O7 Ni3 Br1 88.33(13) . 2_864
O7 Ni3 Br1 91.67(13) 2_864 2_864
Br1 Ni3 Br1 180.0 . 2_864
C12A O1A C1A 109.4(5) . .
C2A O2A C3A 111.8(5) . .
C5A O3A C4A 111.5(5) . .
C6A O4A C7A 116.0(5) . .
C8A O5A C9A 112.6(5) . .
C11A O6A C10A 114.8(5) . .
O1A C1A C2A 110.5(5) . .
O2A C2A C1A 109.4(5) . .
O2A C3A C4A 110.2(5) . .
O3A C4A C3A 110.7(5) . .
O3A C5A C6A 109.5(6) . .
O4A C6A C5A 114.4(6) . .
O4A C7A C8A 108.1(5) . .
O5A C8A C7A 108.5(5) . .
O5A C9A C10A 109.0(5) . .
O6A C10A C9A 108.0(5) . .
O6A C11A C12A 115.4(6) . .
O1A C12A C11A 109.6(5) . .
C1C O1B C1B 42.7(14) . .
C1C O1B C12B 70.9(14) . .
C1B O1B C12B 110.6(7) . .
C1C O1B C12C 118.3(14) . .
C1B O1B C12C 141.5(10) . .
C12B O1B C12C 51.4(9) . .
C2B O2B C3B 111.9(5) . .
C4B O3B C5B 115.7(5) . .
C6B O4B C7B 112.0(5) . .
C9B O5B C8B 111.3(5) . .
C10B O6B C11B 112.2(6) . .
C2B C1B O1B 116.8(7) . .
C1B C2B O2B 116.1(8) . .
C1B C2B C1C 40.6(14) . .
O2B C2B C1C 116.5(10) . .
O2B C3B C4B 112.3(6) . .
O3B C4B C3B 110.1(7) . .
C6B C5B O3B 114.0(6) . .
O4B C6B C5B 109.2(6) . .
O4B C7B C8B 108.3(5) . .
O5B C8B C7B 109.3(5) . .
O5B C9B C10B 109.6(5) . .
O6B C10B C9B 108.4(6) . .
C12C C11B O6B 111.6(10) . .
C12C C11B C12B 54.6(10) . .
O6B C11B C12B 113.4(6) . .
O1B C12B C11B 109.1(8) . .
O1B C1C C2B 117.8(18) . .
C11B C12C O1B 116.6(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Ni3 2.5463(6) .
Ni1 O1 2.014(4) .
Ni1 O2 2.014(4) .
Ni1 O4 2.069(4) .
Ni1 O5 2.070(4) .
Ni1 O6 2.073(4) .
Ni1 O3 2.091(4) .
Ni2 O9 2.043(4) .
Ni2 O9 2.043(4) 2_755
Ni2 O11 2.053(4) .
Ni2 O11 2.053(4) 2_755
Ni2 O10 2.074(4) 2_755
Ni2 O10 2.074(4) .
Ni3 O8 2.047(4) .
Ni3 O8 2.047(4) 2_864
Ni3 O7 2.103(4) .
Ni3 O7 2.103(4) 2_864
Ni3 Br1 2.5463(6) 2_864
O1A C12A 1.422(7) .
O1A C1A 1.435(8) .
O2A C2A 1.421(8) .
O2A C3A 1.435(8) .
O3A C5A 1.427(8) .
O3A C4A 1.439(8) .
O4A C6A 1.418(8) .
O4A C7A 1.423(8) .
O5A C8A 1.432(7) .
O5A C9A 1.438(7) .
O6A C11A 1.432(8) .
O6A C10A 1.447(8) .
C1A C2A 1.498(10) .
C3A C4A 1.485(10) .
C5A C6A 1.497(11) .
C7A C8A 1.522(9) .
C9A C10A 1.489(10) .
C11A C12A 1.460(11) .
O1B C1C 1.31(2) .
O1B C1B 1.458(10) .
O1B C12B 1.470(12) .
O1B C12C 1.512(17) .
O2B C2B 1.403(9) .
O2B C3B 1.417(9) .
O3B C4B 1.379(9) .
O3B C5B 1.449(8) .
O4B C6B 1.426(7) .
O4B C7B 1.433(8) .
O5B C9B 1.426(7) .
O5B C8B 1.430(8) .
O6B C10B 1.419(8) .
O6B C11B 1.425(8) .
C1B C2B 1.394(14) .
C2B C1C 1.52(2) .
C3B C4B 1.464(11) .
C5B C6B 1.438(10) .
C7B C8B 1.498(10) .
C9B C10B 1.510(11) .
C11B C12C 1.31(2) .
C11B C12B 1.487(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
C12A O1A C1A C2A 177.2(5)
C3A O2A C2A C1A 173.3(5)
O1A C1A C2A O2A -70.2(7)
C2A O2A C3A C4A -173.3(5)
C5A O3A C4A C3A -174.3(5)
O2A C3A C4A O3A 70.1(7)
C4A O3A C5A C6A 171.5(5)
C7A O4A C6A C5A -74.6(7)
O3A C5A C6A O4A -66.7(7)
C6A O4A C7A C8A -172.5(5)
C9A O5A C8A C7A 172.3(5)
O4A C7A C8A O5A -67.3(7)
C8A O5A C9A C10A -172.8(5)
C11A O6A C10A C9A 174.7(5)
O5A C9A C10A O6A 68.0(6)
C10A O6A C11A C12A 75.0(7)
C1A O1A C12A C11A -172.9(6)
O6A C11A C12A O1A 63.8(8)
C1C O1B C1B C2B -54.6(18)
C12B O1B C1B C2B -77.4(11)
C12C O1B C1B C2B -130.7(14)
O1B C1B C2B O2B -53.9(13)
O1B C1B C2B C1C 47.1(13)
C3B O2B C2B C1B -95.6(9)
C3B O2B C2B C1C -141.1(18)
C2B O2B C3B C4B 177.0(8)
C5B O3B C4B C3B 176.7(7)
O2B C3B C4B O3B -67.4(10)
C4B O3B C5B C6B -80.2(8)
C7B O4B C6B C5B 168.9(6)
O3B C5B C6B O4B -64.1(8)
C6B O4B C7B C8B -174.6(5)
C9B O5B C8B C7B 169.1(5)
O4B C7B C8B O5B 67.6(7)
C8B O5B C9B C10B 177.9(5)
C11B O6B C10B C9B -179.3(5)
O5B C9B C10B O6B -69.2(7)
C10B O6B C11B C12C -150.8(10)
C10B O6B C11B C12B -91.3(9)
C1C O1B C12B C11B 166.9(16)
C1B O1B C12B C11B -176.9(7)
C12C O1B C12B C11B -36.6(12)
C12C C11B C12B O1B 41.1(12)
O6B C11B C12B O1B -59.5(11)
C1B O1B C1C C2B 48.9(17)
C12B O1B C1C C2B -154(3)
C12C O1B C1C C2B -174.5(18)
C1B C2B C1C O1B -55(2)
O2B C2B C1C O1B 45(3)
O6B C11B C12C O1B 61.6(17)
C12B C11B C12C O1B -42.5(11)
C1C O1B C12C C11B 71(2)
C1B O1B C12C C11B 119.2(16)
C12B O1B C12C C11B 45.4(12)
