#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:21:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180389 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/58/7205815.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_7205815
loop_
_publ_author_name
'Zhang, Wen-Hua'
'Sulaiman, Norlela Binte'
'Tio, P. X. Shaun'
'Hor, T. S. Andy'
_publ_section_title
;
 Nuclearity growth towards Ni(ii) cubane in self-assembly with
 2-hydroxymethyl pyridine (hmpH) and 5-ethoxycarbonyl-2-hydroxymethyl
 pyridine (5-ehmpH)
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2915
_journal_paper_doi               10.1039/c0ce00831a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C110 H139 Br12 N13 Ni6 O38'
_chemical_formula_weight         3562.52
_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                110.5250(10)
_cell_angle_beta                 93.0870(10)
_cell_angle_gamma                105.9330(10)
_cell_formula_units_Z            2
_cell_length_a                   13.7506(5)
_cell_length_b                   22.6852(8)
_cell_length_c                   25.2982(8)
_cell_measurement_reflns_used    5942
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.24
_cell_measurement_theta_min      2.25
_cell_volume                     7007.1(4)
_computing_cell_refinement       'Bruker SMART'
_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      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            76088
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    4.291
_exptl_absorpt_correction_T_max  0.5654
_exptl_absorpt_correction_T_min  0.4807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.549
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1522
_refine_ls_number_reflns         24684
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1125P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                15765
_reflns_number_total             24684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00831a.txt
_cod_data_source_block           '[Ni2(mu-Br)2(ehmpH)4]Br2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 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:

'_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_sg_symbol_H-M      P-1
_cod_database_code               7205815
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.01973(8) -0.06735(5) 0.16848(5) 0.0332(3) Uani 1 1 d . . .
Ni2 Ni 1.29112(8) -0.06477(5) 0.19669(5) 0.0308(3) Uani 1 1 d . . .
Ni3 Ni 0.22610(8) -0.30138(5) 0.48956(4) 0.0289(3) Uani 1 1 d . . .
Ni4 Ni 0.32289(8) -0.27094(5) 0.36545(4) 0.0241(2) Uani 1 1 d . . .
Ni5 Ni 0.54202(8) 0.41276(5) 0.10102(4) 0.0266(3) Uani 1 1 d . . .
Ni6 Ni 0.63686(8) 0.35873(5) 0.21069(4) 0.0249(2) Uani 1 1 d . . .
Br1 Br 1.19014(7) -0.01588(4) 0.14279(4) 0.0366(2) Uani 1 1 d . . .
Br2 Br 1.12191(7) -0.10624(4) 0.22922(4) 0.0333(2) Uani 1 1 d . . .
Br3 Br 0.14645(6) -0.30345(4) 0.39481(3) 0.0271(2) Uani 1 1 d . . .
Br4 Br 0.40328(6) -0.25789(4) 0.46387(4) 0.0291(2) Uani 1 1 d . . .
Br5 Br 0.68529(6) 0.36516(4) 0.11630(3) 0.0282(2) Uani 1 1 d . . .
Br6 Br 0.48339(6) 0.39468(4) 0.18991(3) 0.0281(2) Uani 1 1 d . . .
Br7 Br 0.67545(8) 0.56355(5) 0.02173(4) 0.0458(3) Uani 1 1 d . . .
Br8 Br 0.24594(9) -0.41684(5) 0.60211(4) 0.0547(3) Uani 1 1 d . . .
Br9 Br 0.05349(10) -0.29753(6) 0.63459(5) 0.0627(3) Uani 1 1 d . . .
Br10 Br 0.35297(11) -0.32715(8) 0.17860(5) 0.0804(4) Uani 1 1 d . . .
Br11 Br 0.64037(15) -0.18179(10) 0.27912(9) 0.0653(8) Uani 0.602(3) 1 d P A 1
Br12 Br 0.7538(4) -0.1115(4) 0.2786(2) 0.182(4) Uani 0.398(3) 1 d P A 2
Br13 Br 1.64171(14) 0.06635(12) 0.19436(9) 0.1057(12) Uani 0.768(5) 1 d P B 1
Br14 Br 1.6423(5) -0.0057(6) 0.2055(4) 0.141(5) Uani 0.232(5) 1 d P B 2
O1 O 0.8829(5) -0.1153(4) 0.1867(3) 0.059(2) Uani 1 1 d . . .
HO1 H 0.8309 -0.1055 0.1992 0.071 Uiso 1 1 d R . .
O2 O 1.0432(7) -0.3232(4) -0.0587(4) 0.101(3) Uani 1 1 d . . .
O3 O 1.1133(8) -0.2161(5) -0.0385(4) 0.083(3) Uani 1 1 d . . .
O4 O 0.9406(5) -0.0319(3) 0.1212(3) 0.0482(17) Uani 1 1 d . . .
HO4 H 0.9343 -0.0347 0.0868 0.058 Uiso 1 1 d R . .
O5 O 1.1721(6) 0.1046(4) 0.3984(3) 0.059(2) Uani 1 1 d . . .
O6 O 1.0940(6) 0.1833(4) 0.4179(3) 0.072(2) Uani 1 1 d . . .
O7 O 1.4166(5) -0.0313(3) 0.1618(3) 0.0497(18) Uani 1 1 d . . .
HO7 H 1.4604 0.0067 0.1699 0.060 Uiso 1 1 d R . .
O8 O 1.0893(6) -0.3447(3) 0.0890(3) 0.059(2) Uani 1 1 d . . .
O9 O 1.2019(6) -0.3782(3) 0.0321(3) 0.062(2) Uani 1 1 d . . .
O10 O 1.3717(5) -0.1019(3) 0.2425(3) 0.0402(15) Uani 1 1 d . . .
HO10 H 1.3698 -0.1407 0.2398 0.048 Uiso 1 1 d R . .
O11 O 1.2879(5) 0.1952(3) 0.3166(3) 0.0519(18) Uani 1 1 d . . .
O12 O 1.3920(6) 0.2328(3) 0.4013(3) 0.070(2) Uani 1 1 d . . .
O13 O 0.2971(5) -0.2963(3) 0.5643(3) 0.0424(16) Uani 1 1 d . . .
HO13 H 0.3145 -0.3234 0.5760 0.051 Uiso 1 1 d R . .
O14 O 0.0806(8) -0.0884(4) 0.5014(4) 0.082(3) Uani 1 1 d . . .
O15 O 0.1213(9) -0.0186(4) 0.5933(4) 0.101(3) Uani 1 1 d D . .
O16 O 0.0793(5) -0.3378(3) 0.5045(3) 0.0424(16) Uani 1 1 d . . .
HO16 H 0.0458 -0.3267 0.5315 0.051 Uiso 1 1 d R . .
O17 O 0.3282(8) -0.5864(4) 0.4052(5) 0.117(4) Uani 1 1 d . . .
O18 O 0.4323(6) -0.4853(4) 0.4140(3) 0.060(2) Uani 1 1 d . . .
O19 O 0.2553(4) -0.2782(3) 0.2883(2) 0.0299(13) Uani 1 1 d . . .
HO19 H 0.2590 -0.3005 0.2540 0.036 Uiso 1 1 d R . .
O20 O 0.4186(6) -0.0166(3) 0.5471(3) 0.0550(19) Uani 1 1 d . . .
O21 O 0.3354(6) 0.0386(3) 0.5133(3) 0.057(2) Uani 1 1 d . . .
O22 O 0.4677(4) -0.2496(3) 0.3439(3) 0.0349(14) Uani 1 1 d . . .
HO22 H 0.4986 -0.2236 0.3285 0.042 Uiso 1 1 d R . .
O23 O 0.0993(5) -0.5487(3) 0.2749(4) 0.061(2) Uani 1 1 d . . .
O24 O 0.2193(5) -0.5965(3) 0.2756(3) 0.0540(19) Uani 1 1 d . . .
O25 O 0.5912(5) 0.4225(3) 0.0282(2) 0.0393(15) Uani 1 1 d . . .
HO25 H 0.6373 0.4526 0.0227 0.047 Uiso 1 1 d R . .
O26 O 0.1951(6) 0.1124(4) -0.0272(4) 0.077(3) Uani 1 1 d . . .
O27 O 0.2466(6) 0.1727(3) 0.0656(4) 0.067(2) Uani 1 1 d D . .
O28 O 0.4252(5) 0.4519(3) 0.0963(2) 0.0359(15) Uani 1 1 d . . .
HO28 H 0.3626 0.4362 0.0803 0.043 Uiso 1 1 d R . .
O29 O 0.9240(6) 0.6974(4) 0.2153(4) 0.075(2) Uani 1 1 d . . .
O30 O 0.9266(5) 0.5936(3) 0.1917(3) 0.0438(16) Uani 1 1 d . . .
O31 O 0.5902(5) 0.3539(3) 0.2859(2) 0.0383(15) Uani 1 1 d . . .
HO31 H 0.5901 0.3836 0.3177 0.046 Uiso 1 1 d R . .
O32 O 0.4970(8) 0.1177(4) 0.0177(4) 0.115(4) Uani 1 1 d . . .
O33 O 0.3709(6) 0.0506(3) 0.0388(3) 0.069(2) Uani 1 1 d . . .
O34 O 0.7633(4) 0.3308(3) 0.2248(3) 0.0380(15) Uani 1 1 d . . .
HO34 H 0.7696 0.2948 0.2253 0.046 Uiso 1 1 d R . .
O35 O 0.6901(5) 0.6335(3) 0.3176(3) 0.056(2) Uani 1 1 d . . .
O36 O 0.8576(5) 0.6820(3) 0.3368(3) 0.055(2) Uani 1 1 d . . .
O37 O 0.2267(6) -0.2334(4) 0.7337(3) 0.066(2) Uiso 1 1 d . . .
H137 H 0.1687 -0.2405 0.7150 0.099 Uiso 1 1 d R . .
H237 H 0.2616 -0.1932 0.7416 0.099 Uiso 1 1 d R . .
O38 O 1.4630(8) -0.1831(5) 0.1835(4) 0.108(3) Uiso 1 1 d . . .
H138 H 1.4466 -0.1828 0.1507 0.162 Uiso 1 1 d R . .
H238 H 1.5275 -0.1646 0.1935 0.162 Uiso 1 1 d R . .
N1 N 0.9799(6) -0.1617(4) 0.1043(3) 0.042(2) Uani 1 1 d . . .
N2 N 1.0175(6) 0.0203(4) 0.2303(3) 0.0370(18) Uani 1 1 d . . .
N3 N 1.2770(6) -0.1481(4) 0.1251(3) 0.0373(18) Uani 1 1 d . . .
N4 N 1.3500(5) 0.0162(3) 0.2734(3) 0.0318(17) Uani 1 1 d . . .
N5 N 0.2281(5) -0.2081(3) 0.5432(3) 0.0321(17) Uani 1 1 d . . .
N6 N 0.2054(6) -0.4016(3) 0.4560(3) 0.0329(17) Uani 1 1 d . . .
N7 N 0.3158(5) -0.1758(3) 0.3867(3) 0.0268(16) Uani 1 1 d . . .
N8 N 0.3343(5) -0.3651(3) 0.3276(3) 0.0252(15) Uani 1 1 d . . .
N9 N 0.4546(5) 0.3233(3) 0.0372(3) 0.0281(16) Uani 1 1 d . . .
N10 N 0.6179(6) 0.5135(3) 0.1440(3) 0.0294(16) Uani 1 1 d . . .
N11 N 0.5462(5) 0.2607(3) 0.1821(3) 0.0274(16) Uani 1 1 d . . .
N12 N 0.7417(5) 0.4490(3) 0.2574(3) 0.0244(15) Uani 1 1 d . . .
N13 N 0.8231(12) -0.3063(8) -0.1077(7) 0.133(4) Uiso 1 1 d D . .
C1 C 0.8630(8) -0.1824(5) 0.1686(5) 0.060(3) Uani 1 1 d . . .
H1A H 0.7887 -0.2044 0.1604 0.072 Uiso 1 1 calc R . .
H1B H 0.8923 -0.1931 0.1989 0.072 Uiso 1 1 calc R . .
C2 C 0.9090(8) -0.2075(5) 0.1150(5) 0.049(3) Uani 1 1 d . . .
C3 C 0.8786(9) -0.2740(6) 0.0798(6) 0.066(3) Uani 1 1 d . . .
H3A H 0.8263 -0.3054 0.0871 0.079 Uiso 1 1 calc R . .
C4 C 0.9280(10) -0.2922(5) 0.0339(6) 0.075(4) Uani 1 1 d . . .
H4A H 0.9120 -0.3375 0.0110 0.090 Uiso 1 1 calc R . .
C5 C 1.0014(9) -0.2462(5) 0.0196(5) 0.062(3) Uani 1 1 d . . .
C6 C 1.0249(8) -0.1796(5) 0.0584(4) 0.047(3) Uani 1 1 d . . .
H6A H 1.0745 -0.1465 0.0515 0.057 Uiso 1 1 calc R . .
C7 C 1.0530(11) -0.2665(7) -0.0289(5) 0.074(4) Uani 1 1 d . . .
C8 C 1.1674(11) -0.2295(7) -0.0882(5) 0.0922(19) Uani 1 1 d . . .
H8A H 1.2345 -0.1954 -0.0788 0.111 Uiso 1 1 calc R . .
H8B H 1.1784 -0.2727 -0.0978 0.111 Uiso 1 1 calc R . .
C9 C 1.1060(11) -0.2292(7) -0.1369(5) 0.0922(19) Uani 1 1 d . . .
H9A H 1.1411 -0.2383 -0.1697 0.138 Uiso 1 1 calc R . .
H9B H 1.0962 -0.1862 -0.1274 0.138 Uiso 1 1 calc R . .
H9C H 1.0398 -0.2631 -0.1461 0.138 Uiso 1 1 calc R . .
C10 C 0.8990(8) 0.0162(6) 0.1529(4) 0.057(3) Uani 1 1 d . . .
H10A H 0.8262 -0.0045 0.1525 0.068 Uiso 1 1 calc R . .
H10B H 0.9043 0.0492 0.1356 0.068 Uiso 1 1 calc R . .
C11 C 0.9559(8) 0.0501(5) 0.2144(4) 0.047(3) Uani 1 1 d . . .
C12 C 0.9427(8) 0.1065(5) 0.2517(5) 0.054(3) Uani 1 1 d . . .
H12A H 0.8983 0.1258 0.2395 0.065 Uiso 1 1 calc R . .
C13 C 0.9945(8) 0.1354(5) 0.3074(5) 0.055(3) Uani 1 1 d . . .
H13A H 0.9885 0.1755 0.3329 0.066 Uiso 1 1 calc R . .
C14 C 1.0551(7) 0.1041(5) 0.3247(4) 0.043(2) Uani 1 1 d . . .
C15 C 1.0654(6) 0.0473(4) 0.2848(4) 0.037(2) Uani 1 1 d . . .
H15A H 1.1080 0.0264 0.2964 0.045 Uiso 1 1 calc R . .
C16 C 1.1136(8) 0.1288(5) 0.3839(4) 0.044(2) Uani 1 1 d . . .
C17 C 1.1477(11) 0.2134(7) 0.4767(6) 0.0922(19) Uani 1 1 d . . .
H17A H 1.2210 0.2187 0.4778 0.111 Uiso 1 1 calc R . .
H17B H 1.1197 0.1860 0.4982 0.111 Uiso 1 1 calc R . .
C18 C 1.1303(11) 0.2810(7) 0.5017(6) 0.0922(19) Uani 1 1 d . . .
H18A H 1.1644 0.3039 0.5412 0.138 Uiso 1 1 calc R . .
H18B H 1.0573 0.2748 0.5000 0.138 Uiso 1 1 calc R . .
H18C H 1.1581 0.3073 0.4797 0.138 Uiso 1 1 calc R . .
C19 C 1.4093(8) -0.0693(5) 0.1033(4) 0.047(3) Uani 1 1 d . . .
H19A H 1.4780 -0.0686 0.0943 0.056 Uiso 1 1 calc R . .
H19B H 1.3792 -0.0501 0.0800 0.056 Uiso 1 1 calc R . .
C20 C 1.3435(7) -0.1400(5) 0.0891(4) 0.037(2) Uani 1 1 d . . .
C21 C 1.3498(8) -0.1929(5) 0.0436(4) 0.049(3) Uani 1 1 d . . .
H21A H 1.3942 -0.1856 0.0180 0.059 Uiso 1 1 calc R . .
C22 C 1.2922(8) -0.2571(5) 0.0347(4) 0.046(3) Uani 1 1 d . . .
H22A H 1.2978 -0.2935 0.0040 0.055 Uiso 1 1 calc R . .
C23 C 1.2264(7) -0.2656(4) 0.0723(4) 0.037(2) Uani 1 1 d . . .
C24 C 1.2183(6) -0.2119(4) 0.1162(4) 0.032(2) Uani 1 1 d . . .
H24A H 1.1715 -0.2186 0.1409 0.039 Uiso 1 1 calc R . .
C25 C 1.1634(9) -0.3327(5) 0.0669(4) 0.046(3) Uani 1 1 d . . .
C26 C 1.1511(11) -0.4476(7) 0.0206(5) 0.0922(19) Uani 1 1 d . . .
H26A H 1.0932 -0.4523 0.0414 0.111 Uiso 1 1 calc R . .
H26B H 1.1991 -0.4671 0.0328 0.111 Uiso 1 1 calc R . .
C27 C 1.1148(11) -0.4810(7) -0.0418(5) 0.0922(19) Uani 1 1 d . . .
H27A H 1.0808 -0.5278 -0.0514 0.138 Uiso 1 1 calc R . .
H27B H 1.1728 -0.4755 -0.0618 0.138 Uiso 1 1 calc R . .
H27C H 1.0669 -0.4614 -0.0532 0.138 Uiso 1 1 calc R . .
C28 C 1.4398(8) -0.0550(5) 0.2924(5) 0.048(3) Uani 1 1 d . . .
H28A H 1.5103 -0.0461 0.2845 0.058 Uiso 1 1 calc R . .
H28B H 1.4359 -0.0727 0.3227 0.058 Uiso 1 1 calc R . .
C29 C 1.4129(7) 0.0077(4) 0.3118(4) 0.035(2) Uani 1 1 d . . .
C30 C 1.4494(7) 0.0547(4) 0.3646(4) 0.038(2) Uani 1 1 d . . .
H30A H 1.4912 0.0473 0.3907 0.046 Uiso 1 1 calc R . .
C31 C 1.4271(7) 0.1131(5) 0.3811(4) 0.042(2) Uani 1 1 d . . .
H31A H 1.4518 0.1457 0.4182 0.051 Uiso 1 1 calc R . .
C32 C 1.3657(7) 0.1224(4) 0.3403(4) 0.035(2) Uani 1 1 d . . .
C33 C 1.3274(6) 0.0723(4) 0.2875(4) 0.030(2) Uani 1 1 d . . .
H33A H 1.2841 0.0779 0.2608 0.036 Uiso 1 1 calc R . .
C34 C 1.3425(7) 0.1869(4) 0.3515(4) 0.040(2) Uani 1 1 d . . .
C35 C 1.3799(9) 0.2984(5) 0.4145(5) 0.067(3) Uani 1 1 d . . .
H35A H 1.3863 0.3109 0.3812 0.080 Uiso 1 1 calc R . .
H35B H 1.3125 0.2985 0.4252 0.080 Uiso 1 1 calc R . .
C36 C 1.4612(12) 0.3442(5) 0.4620(6) 0.107(6) Uani 1 1 d . . .
H36A H 1.4566 0.3887 0.4724 0.160 Uiso 1 1 calc R . .
H36B H 1.5273 0.3434 0.4507 0.160 Uiso 1 1 calc R . .
H36C H 1.4538 0.3311 0.4945 0.160 Uiso 1 1 calc R . .
C37 C 0.3246(8) -0.2342(5) 0.6094(4) 0.044(2) Uani 1 1 d . . .
H37A H 0.3993 -0.2143 0.6164 0.053 Uiso 1 1 calc R . .
H37B H 0.3044 -0.2402 0.6442 0.053 Uiso 1 1 calc R . .
C38 C 0.2757(7) -0.1884(4) 0.5973(4) 0.036(2) Uani 1 1 d . . .
C39 C 0.2765(8) -0.1295(5) 0.6386(4) 0.050(3) Uani 1 1 d . . .
H39A H 0.3098 -0.1164 0.6762 0.059 Uiso 1 1 calc R . .
C40 C 0.2281(8) -0.0892(5) 0.6245(4) 0.048(3) Uani 1 1 d . . .
H40A H 0.2289 -0.0485 0.6522 0.058 Uiso 1 1 calc R . .
C41 C 0.1785(8) -0.1104(5) 0.5688(4) 0.043(2) Uani 1 1 d . . .
C42 C 0.1821(7) -0.1699(4) 0.5293(4) 0.033(2) Uani 1 1 d . . .
H42A H 0.1506 -0.1839 0.4912 0.040 Uiso 1 1 calc R . .
C43 C 0.1191(10) -0.0741(5) 0.5497(6) 0.062(3) Uani 1 1 d . . .
C44 C 0.0924(11) 0.0298(6) 0.5769(7) 0.105(3) Uani 1 1 d D . .
H44A H 0.1359 0.0751 0.6001 0.126 Uiso 1 1 calc R . .
H44B H 0.0934 0.0212 0.5362 0.126 Uiso 1 1 calc R . .
C45 C -0.0091(10) 0.0173(7) 0.5894(7) 0.105(3) Uani 1 1 d D . .
H45A H -0.0410 0.0464 0.5799 0.157 Uiso 1 1 calc R . .
H45B H -0.0069 0.0257 0.6299 0.157 Uiso 1 1 calc R . .
H45C H -0.0487 -0.0285 0.5670 0.157 Uiso 1 1 calc R . .
C46 C 0.0318(7) -0.4061(5) 0.4694(5) 0.051(3) Uani 1 1 d . . .
H46A H -0.0108 -0.4098 0.4354 0.061 Uiso 1 1 calc R . .
H46B H -0.0130 -0.4275 0.4907 0.061 Uiso 1 1 calc R . .
C47 C 0.1089(8) -0.4411(4) 0.4512(4) 0.040(2) Uani 1 1 d . . .
C48 C 0.0852(9) -0.5087(5) 0.4307(4) 0.054(3) Uani 1 1 d . . .
H48A H 0.0167 -0.5352 0.4251 0.065 Uiso 1 1 calc R . .
C49 C 0.1575(9) -0.5372(5) 0.4186(5) 0.057(3) Uani 1 1 d . . .
H49A H 0.1407 -0.5835 0.4056 0.069 Uiso 1 1 calc R . .
C50 C 0.2583(9) -0.4984(4) 0.4252(4) 0.047(3) Uani 1 1 d . . .
C51 C 0.2767(8) -0.4302(4) 0.4424(4) 0.037(2) Uani 1 1 d . . .
H51A H 0.3435 -0.4034 0.4443 0.045 Uiso 1 1 calc R . .
C52 C 0.3428(10) -0.5282(6) 0.4134(5) 0.066(3) Uani 1 1 d . . .
C53 C 0.5179(13) -0.5095(7) 0.4008(7) 0.103(5) Uani 1 1 d . . .
H53A H 0.5291 -0.5323 0.4259 0.124 Uiso 1 1 calc R . .
H53B H 0.5022 -0.5417 0.3612 0.124 Uiso 1 1 calc R . .
C54 C 0.6092(12) -0.4568(8) 0.4078(7) 0.104(6) Uani 1 1 d . . .
H54A H 0.6654 -0.4747 0.3986 0.156 Uiso 1 1 calc R . .
H54B H 0.6255 -0.4253 0.4471 0.156 Uiso 1 1 calc R . .
H54C H 0.5987 -0.4348 0.3823 0.156 Uiso 1 1 calc R . .
C55 C 0.2225(7) -0.2231(4) 0.2895(4) 0.040(2) Uani 1 1 d . . .
H55A H 0.1475 -0.2372 0.2805 0.048 Uiso 1 1 calc R . .
H55B H 0.2503 -0.2072 0.2603 0.048 Uiso 1 1 calc R . .
C56 C 0.2581(6) -0.1681(4) 0.3471(4) 0.031(2) Uani 1 1 d . . .
C57 C 0.2297(8) -0.1111(4) 0.3573(4) 0.041(2) Uani 1 1 d . . .
H57A H 0.1875 -0.1077 0.3288 0.049 Uiso 1 1 calc R . .
C58 C 0.2647(8) -0.0602(5) 0.4098(4) 0.043(2) Uani 1 1 d . . .
H58A H 0.2464 -0.0213 0.4177 0.051 Uiso 1 1 calc R . .
C59 C 0.3274(6) -0.0661(4) 0.4515(4) 0.0276(19) Uani 1 1 d . . .
C60 C 0.3495(6) -0.1249(4) 0.4383(4) 0.031(2) Uani 1 1 d . . .
H60A H 0.3902 -0.1299 0.4665 0.037 Uiso 1 1 calc R . .
C61 C 0.3688(7) -0.0129(4) 0.5088(4) 0.039(2) Uani 1 1 d . . .
C62 C 0.3599(12) 0.0933(6) 0.5682(7) 0.105(3) Uani 1 1 d . . .
H62A H 0.4342 0.1121 0.5810 0.126 Uiso 1 1 calc R . .
H62B H 0.3279 0.0790 0.5972 0.126 Uiso 1 1 calc R . .
C63 C 0.3169(11) 0.1427(6) 0.5574(7) 0.105(3) Uani 1 1 d . . .
H63A H 0.3296 0.1812 0.5926 0.157 Uiso 1 1 calc R . .
H63B H 0.2436 0.1228 0.5439 0.157 Uiso 1 1 calc R . .
H63C H 0.3496 0.1562 0.5286 0.157 Uiso 1 1 calc R . .
C64 C 0.5094(6) -0.3024(4) 0.3327(4) 0.041(2) Uani 1 1 d . . .
H64A H 0.5553 -0.2951 0.3669 0.050 Uiso 1 1 calc R . .
H64B H 0.5499 -0.3035 0.3018 0.050 Uiso 1 1 calc R . .
C65 C 0.4268(6) -0.3670(4) 0.3158(3) 0.0279(19) Uani 1 1 d . . .
C66 C 0.4487(7) -0.4262(4) 0.2923(4) 0.036(2) Uani 1 1 d . . .
H66A H 0.5146 -0.4264 0.2842 0.043 Uiso 1 1 calc R . .
C67 C 0.3702(7) -0.4857(4) 0.2812(4) 0.038(2) Uani 1 1 d . . .
H67A H 0.3834 -0.5264 0.2666 0.046 Uiso 1 1 calc R . .
C68 C 0.2744(6) -0.4840(4) 0.2915(4) 0.029(2) Uani 1 1 d . . .
C69 C 0.2577(6) -0.4232(4) 0.3148(3) 0.0281(19) Uani 1 1 d . . .
H69A H 0.1917 -0.4220 0.3219 0.034 Uiso 1 1 calc R . .
C70 C 0.1871(7) -0.5460(4) 0.2804(4) 0.039(2) Uani 1 1 d . . .
C71 C 0.1434(8) -0.6603(5) 0.2638(6) 0.064(3) Uani 1 1 d . . .
H71A H 0.1045 -0.6770 0.2251 0.077 Uiso 1 1 calc R . .
H71B H 0.0952 -0.6552 0.2910 0.077 Uiso 1 1 calc R . .
C72 C 0.1944(11) -0.7089(6) 0.2687(8) 0.108(6) Uani 1 1 d . . .
H72A H 0.1428 -0.7513 0.2606 0.162 Uiso 1 1 calc R . .
H72B H 0.2319 -0.6927 0.3072 0.162 Uiso 1 1 calc R . .
H72C H 0.2415 -0.7142 0.2415 0.162 Uiso 1 1 calc R . .
C73 C 0.5435(8) 0.3715(4) -0.0245(4) 0.041(2) Uani 1 1 d . . .
H73A H 0.5955 0.3564 -0.0455 0.049 Uiso 1 1 calc R . .
H73B H 0.5066 0.3882 -0.0473 0.049 Uiso 1 1 calc R . .
C74 C 0.4708(6) 0.3153(4) -0.0161(4) 0.031(2) Uani 1 1 d . . .
C75 C 0.4189(8) 0.2566(5) -0.0622(4) 0.049(3) Uani 1 1 d . . .
H75A H 0.4318 0.2516 -0.0994 0.058 Uiso 1 1 calc R . .
C76 C 0.3491(8) 0.2061(5) -0.0535(5) 0.053(3) Uani 1 1 d . . .
H76A H 0.3161 0.1657 -0.0842 0.064 Uiso 1 1 calc R . .
C77 C 0.3276(7) 0.2155(5) 0.0020(4) 0.041(2) Uani 1 1 d . . .
C78 C 0.3837(7) 0.2737(4) 0.0459(4) 0.037(2) Uani 1 1 d . . .
H78A H 0.3726 0.2795 0.0835 0.044 Uiso 1 1 calc R . .
C79 C 0.2518(8) 0.1621(5) 0.0109(5) 0.048(3) Uani 1 1 d . . .
C80 C 0.1669(11) 0.1248(7) 0.0782(6) 0.096(2) Uani 1 1 d D . .
H80A H 0.1869 0.0851 0.0732 0.116 Uiso 1 1 calc R . .
H80B H 0.1026 0.1116 0.0522 0.116 Uiso 1 1 calc R . .
C81 C 0.1533(11) 0.1557(7) 0.1374(6) 0.096(2) Uani 1 1 d D . .
H81A H 0.1058 0.1231 0.1481 0.145 Uiso 1 1 calc R . .
H81B H 0.1261 0.1919 0.1409 0.145 Uiso 1 1 calc R . .
H81C H 0.2189 0.1727 0.1625 0.145 Uiso 1 1 calc R . .
C82 C 0.4464(7) 0.5203(4) 0.1333(4) 0.039(2) Uani 1 1 d . . .
H82A H 0.4137 0.5230 0.1672 0.047 Uiso 1 1 calc R . .
H82B H 0.4180 0.5432 0.1131 0.047 Uiso 1 1 calc R . .
C83 C 0.5593(7) 0.5528(4) 0.1511(3) 0.033(2) Uani 1 1 d . . .
C84 C 0.6005(8) 0.6210(5) 0.1747(4) 0.045(2) Uani 1 1 d . . .
H84A H 0.5573 0.6476 0.1802 0.054 Uiso 1 1 calc R . .
C85 C 0.7064(8) 0.6503(4) 0.1904(4) 0.046(3) Uani 1 1 d . . .
H85A H 0.7359 0.6967 0.2061 0.056 Uiso 1 1 calc R . .
C86 C 0.7668(7) 0.6090(4) 0.1821(4) 0.035(2) Uani 1 1 d . . .
C87 C 0.7207(7) 0.5410(4) 0.1589(4) 0.033(2) Uani 1 1 d . . .
H87A H 0.7620 0.5132 0.1535 0.039 Uiso 1 1 calc R . .
C88 C 0.8808(8) 0.6393(5) 0.1978(4) 0.048(3) Uani 1 1 d . . .
C89 C 1.0389(11) 0.6184(7) 0.2068(7) 0.096(2) Uani 1 1 d . . .
H89A H 1.0685 0.6467 0.1863 0.116 Uiso 1 1 calc R . .
H89B H 1.0601 0.6440 0.2481 0.116 Uiso 1 1 calc R . .
C90 C 1.0716(11) 0.5590(7) 0.1895(6) 0.096(2) Uani 1 1 d . . .
H90A H 1.1458 0.5720 0.1981 0.145 Uiso 1 1 calc R . .
H90B H 1.0490 0.5340 0.1487 0.145 Uiso 1 1 calc R . .
H90C H 1.0416 0.5316 0.2102 0.145 Uiso 1 1 calc R . .
C91 C 0.5193(9) 0.2939(5) 0.2804(4) 0.055(3) Uani 1 1 d . . .
H91A H 0.4546 0.3014 0.2903 0.066 Uiso 1 1 calc R . .
H91B H 0.5450 0.2774 0.3075 0.066 Uiso 1 1 calc R . .
C92 C 0.4995(7) 0.2426(5) 0.2213(4) 0.041(2) Uani 1 1 d . . .
C93 C 0.4331(10) 0.1801(6) 0.2076(4) 0.076(4) Uani 1 1 d . . .
H93A H 0.3993 0.1689 0.2357 0.091 Uiso 1 1 calc R . .
C94 C 0.4162(9) 0.1341(5) 0.1534(5) 0.067(4) Uani 1 1 d . . .
H94A H 0.3716 0.0909 0.1442 0.080 Uiso 1 1 calc R . .
C95 C 0.4645(7) 0.1509(4) 0.1121(4) 0.040(2) Uani 1 1 d . . .
C96 C 0.5294(6) 0.2159(4) 0.1294(4) 0.035(2) Uani 1 1 d . . .
H96A H 0.5632 0.2287 0.1020 0.042 Uiso 1 1 calc R . .
C97 C 0.4477(8) 0.1049(5) 0.0518(4) 0.047(3) Uani 1 1 d . . .
C98 C 0.3460(11) 0.0044(6) -0.0202(6) 0.100(3) Uani 1 1 d . . .
H98A H 0.3941 -0.0212 -0.0283 0.120 Uiso 1 1 calc R . .
H98B H 0.3496 0.0282 -0.0462 0.120 Uiso 1 1 calc R . .
C99 C 0.2390(11) -0.0405(6) -0.0279(6) 0.100(3) Uani 1 1 d . . .
H99A H 0.2192 -0.0730 -0.0669 0.149 Uiso 1 1 calc R . .
H99B H 0.1922 -0.0146 -0.0202 0.149 Uiso 1 1 calc R . .
H99C H 0.2365 -0.0632 -0.0015 0.149 Uiso 1 1 calc R . .
C100 C 0.8562(7) 0.3835(5) 0.2534(5) 0.054(3) Uani 1 1 d . . .
H10C H 0.9069 0.3824 0.2276 0.065 Uiso 1 1 calc R . .
H10D H 0.8839 0.3773 0.2869 0.065 Uiso 1 1 calc R . .
C101 C 0.8381(6) 0.4501(4) 0.2724(3) 0.032(2) Uani 1 1 d . . .
C102 C 0.9164(7) 0.5060(4) 0.3021(4) 0.039(2) Uani 1 1 d . . .
H10E H 0.9818 0.5037 0.3118 0.046 Uiso 1 1 calc R . .
C103 C 0.8996(7) 0.5663(4) 0.3179(4) 0.037(2) Uani 1 1 d . . .
H10F H 0.9538 0.6057 0.3374 0.044 Uiso 1 1 calc R . .
C104 C 0.7995(6) 0.5684(4) 0.3046(3) 0.0251(18) Uani 1 1 d . . .
C105 C 0.7248(6) 0.5086(4) 0.2752(3) 0.0264(19) Uani 1 1 d . . .
H10G H 0.6576 0.5091 0.2670 0.032 Uiso 1 1 calc R . .
C106 C 0.7746(7) 0.6304(4) 0.3202(4) 0.039(2) Uani 1 1 d . . .
C107 C 0.8459(11) 0.7459(6) 0.3519(7) 0.100(3) Uani 1 1 d . . .
H10H H 0.8090 0.7551 0.3844 0.120 Uiso 1 1 calc R . .
H10I H 0.8066 0.7483 0.3196 0.120 Uiso 1 1 calc R . .
C108 C 0.9495(11) 0.7949(6) 0.3673(7) 0.100(3) Uani 1 1 d . . .
H10J H 0.9437 0.8391 0.3780 0.149 Uiso 1 1 calc R . .
H10L H 0.9850 0.7856 0.3347 0.149 Uiso 1 1 calc R . .
H10M H 0.9876 0.7921 0.3992 0.149 Uiso 1 1 calc R . .
C109 C 0.8203(14) -0.4268(8) -0.1216(8) 0.133(4) Uiso 1 1 d D . .
H10K H 0.8896 -0.4286 -0.1242 0.199 Uiso 1 1 calc R . .
H10N H 0.7739 -0.4610 -0.1553 0.199 Uiso 1 1 calc R . .
H10O H 0.7999 -0.4340 -0.0877 0.199 Uiso 1 1 calc R . .
C110 C 0.8166(15) -0.3633(9) -0.1182(8) 0.133(4) Uiso 1 1 d D . .
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'
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
_geom_angle_publ_flag
O1 Ni1 N2 89.1(3) . . ?
O1 Ni1 O4 89.5(3) . . ?
N2 Ni1 O4 78.6(3) . . ?
O1 Ni1 N1 77.7(3) . . ?
N2 Ni1 N1 164.8(3) . . ?
O4 Ni1 N1 93.6(3) . . ?
O1 Ni1 Br1 176.1(2) . . ?
N2 Ni1 Br1 94.6(2) . . ?
O4 Ni1 Br1 92.36(19) . . ?
N1 Ni1 Br1 98.8(2) . . ?
O1 Ni1 Br2 91.8(2) . . ?
N2 Ni1 Br2 99.5(2) . . ?
O4 Ni1 Br2 177.68(19) . . ?
N1 Ni1 Br2 88.6(2) . . ?
Br1 Ni1 Br2 86.41(4) . . ?
N3 Ni2 O7 78.9(3) . . ?
N3 Ni2 N4 162.1(3) . . ?
O7 Ni2 N4 90.7(3) . . ?
N3 Ni2 O10 87.8(3) . . ?
O7 Ni2 O10 92.8(3) . . ?
N4 Ni2 O10 78.2(3) . . ?
N3 Ni2 Br2 98.6(2) . . ?
O7 Ni2 Br2 172.8(2) . . ?
N4 Ni2 Br2 93.40(19) . . ?
O10 Ni2 Br2 93.89(17) . . ?
N3 Ni2 Br1 94.0(2) . . ?
O7 Ni2 Br1 88.0(2) . . ?
N4 Ni2 Br1 100.2(2) . . ?
O10 Ni2 Br1 178.14(17) . . ?
Br2 Ni2 Br1 85.35(4) . . ?
O13 Ni3 N6 88.8(3) . . ?
O13 Ni3 N5 79.9(3) . . ?
N6 Ni3 N5 162.4(3) . . ?
O13 Ni3 O16 94.8(3) . . ?
N6 Ni3 O16 79.5(3) . . ?
N5 Ni3 O16 88.0(3) . . ?
O13 Ni3 Br3 176.69(19) . . ?
N6 Ni3 Br3 92.7(2) . . ?
N5 Ni3 Br3 99.4(2) . . ?
O16 Ni3 Br3 88.42(18) . . ?
O13 Ni3 Br4 89.14(18) . . ?
N6 Ni3 Br4 99.9(2) . . ?
N5 Ni3 Br4 93.4(2) . . ?
O16 Ni3 Br4 176.03(18) . . ?
Br3 Ni3 Br4 87.69(4) . . ?
O19 Ni4 N7 79.7(2) . . ?
O19 Ni4 O22 92.3(2) . . ?
N7 Ni4 O22 94.7(2) . . ?
O19 Ni4 N8 90.2(2) . . ?
N7 Ni4 N8 167.9(3) . . ?
O22 Ni4 N8 79.1(2) . . ?
O19 Ni4 Br4 177.36(16) . . ?
N7 Ni4 Br4 98.02(19) . . ?
O22 Ni4 Br4 89.13(17) . . ?
N8 Ni4 Br4 92.25(18) . . ?
O19 Ni4 Br3 90.56(16) . . ?
N7 Ni4 Br3 88.77(18) . . ?
O22 Ni4 Br3 175.81(17) . . ?
N8 Ni4 Br3 97.92(18) . . ?
Br4 Ni4 Br3 88.09(4) . . ?
O28 Ni5 O25 94.2(2) . . ?
O28 Ni5 N10 78.7(3) . . ?
O25 Ni5 N10 87.7(2) . . ?
O28 Ni5 N9 90.1(2) . . ?
O25 Ni5 N9 77.7(3) . . ?
N10 Ni5 N9 160.9(3) . . ?
O28 Ni5 Br6 88.37(17) . . ?
O25 Ni5 Br6 176.84(18) . . ?
N10 Ni5 Br6 94.67(18) . . ?
N9 Ni5 Br6 100.49(19) . . ?
O28 Ni5 Br5 174.77(17) . . ?
O25 Ni5 Br5 90.92(18) . . ?
N10 Ni5 Br5 100.3(2) . . ?
N9 Ni5 Br5 92.13(18) . . ?
Br6 Ni5 Br5 86.57(4) . . ?
N12 Ni6 O34 79.4(2) . . ?
N12 Ni6 N11 163.6(3) . . ?
O34 Ni6 N11 89.5(2) . . ?
N12 Ni6 O31 89.0(2) . . ?
O34 Ni6 O31 92.1(2) . . ?
N11 Ni6 O31 79.3(2) . . ?
N12 Ni6 Br6 100.13(18) . . ?
O34 Ni6 Br6 177.58(18) . . ?
N11 Ni6 Br6 91.45(19) . . ?
O31 Ni6 Br6 90.23(17) . . ?
N12 Ni6 Br5 92.14(18) . . ?
O34 Ni6 Br5 90.82(18) . . ?
N11 Ni6 Br5 100.15(19) . . ?
O31 Ni6 Br5 176.98(18) . . ?
Br6 Ni6 Br5 86.83(4) . . ?
Ni1 Br1 Ni2 93.54(4) . . ?
Ni1 Br2 Ni2 94.26(4) . . ?
Ni3 Br3 Ni4 91.91(4) . . ?
Ni4 Br4 Ni3 91.86(4) . . ?
Ni6 Br5 Ni5 92.93(4) . . ?
Ni6 Br6 Ni5 93.14(4) . . ?
C1 O1 Ni1 113.4(6) . . ?
C1 O1 HO1 108.9 . . ?
Ni1 O1 HO1 137.2 . . ?
C7 O3 C8 119.2(10) . . ?
C10 O4 Ni1 115.3(6) . . ?
C10 O4 HO4 108.5 . . ?
Ni1 O4 HO4 135.3 . . ?
C16 O6 C17 116.1(9) . . ?
C19 O7 Ni2 113.7(5) . . ?
C19 O7 HO7 108.6 . . ?
Ni2 O7 HO7 133.2 . . ?
C25 O9 C26 118.1(9) . . ?
C28 O10 Ni2 116.4(5) . . ?
C28 O10 HO10 109.0 . . ?
Ni2 O10 HO10 134.4 . . ?
C34 O12 C35 116.0(8) . . ?
C37 O13 Ni3 115.4(5) . . ?
C37 O13 HO13 109.1 . . ?
Ni3 O13 HO13 135.5 . . ?
C43 O15 C44 115.1(11) . . ?
C46 O16 Ni3 112.3(5) . . ?
C46 O16 HO16 109.1 . . ?
Ni3 O16 HO16 136.0 . . ?
C52 O18 C53 118.4(10) . . ?
C55 O19 Ni4 115.6(5) . . ?
C55 O19 HO19 109.0 . . ?
Ni4 O19 HO19 132.2 . . ?
C61 O21 C62 118.3(9) . . ?
C64 O22 Ni4 113.5(5) . . ?
C64 O22 HO22 109.0 . . ?
Ni4 O22 HO22 133.0 . . ?
C70 O24 C71 118.3(8) . . ?
C73 O25 Ni5 118.0(5) . . ?
C73 O25 HO25 109.2 . . ?
Ni5 O25 HO25 132.8 . . ?
C79 O27 C80 117.5(9) . . ?
C82 O28 Ni5 115.4(5) . . ?
C82 O28 HO28 109.0 . . ?
Ni5 O28 HO28 135.1 . . ?
C88 O30 C89 115.6(8) . . ?
C91 O31 Ni6 115.4(5) . . ?
C91 O31 HO31 109.2 . . ?
Ni6 O31 HO31 132.4 . . ?
C97 O33 C98 117.4(9) . . ?
C100 O34 Ni6 116.1(5) . . ?
C100 O34 HO34 109.3 . . ?
Ni6 O34 HO34 132.4 . . ?
C106 O36 C107 118.3(8) . . ?
H137 O37 H237 107.7 . . ?
H138 O38 H238 107.7 . . ?
C6 N1 C2 119.8(9) . . ?
C6 N1 Ni1 126.1(7) . . ?
C2 N1 Ni1 113.8(7) . . ?
C11 N2 C15 117.9(8) . . ?
C11 N2 Ni1 115.4(6) . . ?
C15 N2 Ni1 126.5(6) . . ?
C20 N3 C24 117.9(7) . . ?
C20 N3 Ni2 115.7(6) . . ?
C24 N3 Ni2 125.6(6) . . ?
C33 N4 C29 119.7(7) . . ?
C33 N4 Ni2 124.9(6) . . ?
C29 N4 Ni2 115.3(6) . . ?
C42 N5 C38 119.8(7) . . ?
C42 N5 Ni3 125.5(6) . . ?
C38 N5 Ni3 114.6(6) . . ?
C51 N6 C47 117.7(8) . . ?
C51 N6 Ni3 126.8(6) . . ?
C47 N6 Ni3 115.3(6) . . ?
C56 N7 C60 117.7(7) . . ?
C56 N7 Ni4 114.3(5) . . ?
C60 N7 Ni4 127.2(5) . . ?
C65 N8 C69 119.0(7) . . ?
C65 N8 Ni4 114.8(5) . . ?
C69 N8 Ni4 126.2(5) . . ?
C74 N9 C78 118.9(7) . . ?
C74 N9 Ni5 115.8(5) . . ?
C78 N9 Ni5 125.3(6) . . ?
C83 N10 C87 119.2(7) . . ?
C83 N10 Ni5 115.6(6) . . ?
C87 N10 Ni5 124.8(6) . . ?
C96 N11 C92 118.2(7) . . ?
C96 N11 Ni6 126.5(6) . . ?
C92 N11 Ni6 115.2(6) . . ?
C101 N12 C105 116.0(7) . . ?
C101 N12 Ni6 117.2(5) . . ?
C105 N12 Ni6 126.8(5) . . ?
O1 C1 C2 110.1(8) . . ?
O1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C3 122.4(11) . . ?
N1 C2 C1 116.0(9) . . ?
C3 C2 C1 121.6(10) . . ?
C4 C3 C2 117.3(11) . . ?
C4 C3 H3A 121.4 . . ?
C2 C3 H3A 121.4 . . ?
C3 C4 C5 122.8(11) . . ?
C3 C4 H4A 118.6 . . ?
C5 C4 H4A 118.6 . . ?
C4 C5 C6 114.4(11) . . ?
C4 C5 C7 122.0(11) . . ?
C6 C5 C7 123.4(12) . . ?
N1 C6 C5 123.1(10) . . ?
N1 C6 H6A 118.5 . . ?
C5 C6 H6A 118.5 . . ?
O2 C7 O3 121.8(13) . . ?
O2 C7 C5 124.8(15) . . ?
O3 C7 C5 113.3(11) . . ?
C9 C8 O3 109.3(11) . . ?
C9 C8 H8A 109.8 . . ?
O3 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
O3 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 C11 110.1(8) . . ?
O4 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
O4 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C12 121.8(9) . . ?
N2 C11 C10 116.4(9) . . ?
C12 C11 C10 121.8(10) . . ?
C11 C12 C13 120.3(10) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C14 C13 C12 118.4(10) . . ?
C14 C13 H13A 120.8 . . ?
C12 C13 H13A 120.8 . . ?
C13 C14 C15 118.4(9) . . ?
C13 C14 C16 124.2(9) . . ?
C15 C14 C16 117.3(9) . . ?
N2 C15 C14 123.1(9) . . ?
N2 C15 H15A 118.4 . . ?
C14 C15 H15A 118.4 . . ?
O5 C16 O6 124.9(10) . . ?
O5 C16 C14 124.8(9) . . ?
O6 C16 C14 110.3(9) . . ?
O6 C17 C18 105.3(11) . . ?
O6 C17 H17A 110.7 . . ?
C18 C17 H17A 110.7 . . ?
O6 C17 H17B 110.7 . . ?
C18 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 C20 110.2(8) . . ?
O7 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
O7 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N3 C20 C21 121.2(9) . . ?
N3 C20 C19 115.0(8) . . ?
C21 C20 C19 123.8(8) . . ?
C20 C21 C22 121.3(9) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
C23 C22 C21 117.6(9) . . ?
C23 C22 H22A 121.2 . . ?
C21 C22 H22A 121.2 . . ?
C24 C23 C22 120.3(8) . . ?
C24 C23 C25 118.4(8) . . ?
C22 C23 C25 121.3(8) . . ?
C23 C24 N3 121.7(8) . . ?
C23 C24 H24A 119.1 . . ?
N3 C24 H24A 119.1 . . ?
O8 C25 O9 125.6(9) . . ?
O8 C25 C23 125.5(9) . . ?
O9 C25 C23 108.9(9) . . ?
O9 C26 C27 106.8(12) . . ?
O9 C26 H26A 110.4 . . ?
C27 C26 H26A 110.4 . . ?
O9 C26 H26B 110.4 . . ?
C27 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O10 C28 C29 109.9(8) . . ?
O10 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
O10 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 N4 120.8(8) . . ?
C30 C29 C28 122.0(8) . . ?
N4 C29 C28 117.2(8) . . ?
C29 C30 C31 121.3(9) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
C30 C31 C32 117.3(8) . . ?
C30 C31 H31A 121.3 . . ?
C32 C31 H31A 121.3 . . ?
C33 C32 C31 119.4(8) . . ?
C33 C32 C34 118.1(8) . . ?
C31 C32 C34 122.5(8) . . ?
N4 C33 C32 121.4(8) . . ?
N4 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
O11 C34 O12 125.1(9) . . ?
O11 C34 C32 123.0(9) . . ?
O12 C34 C32 111.8(9) . . ?
C36 C35 O12 106.2(9) . . ?
C36 C35 H35A 110.5 . . ?
O12 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
O12 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O13 C37 C38 112.5(8) . . ?
O13 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
O13 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
N5 C38 C39 120.8(9) . . ?
N5 C38 C37 116.3(8) . . ?
C39 C38 C37 122.8(9) . . ?
C38 C39 C40 119.9(9) . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C41 C40 C39 118.6(9) . . ?
C41 C40 H40A 120.7 . . ?
C39 C40 H40A 120.7 . . ?
C42 C41 C40 118.3(9) . . ?
C42 C41 C43 118.2(9) . . ?
C40 C41 C43 123.5(9) . . ?
N5 C42 C41 122.5(9) . . ?
N5 C42 H42A 118.7 . . ?
C41 C42 H42A 118.7 . . ?
O14 C43 O15 123.5(11) . . ?
O14 C43 C41 125.6(10) . . ?
O15 C43 C41 110.6(11) . . ?
C45 C44 O15 98.8(12) . . ?
C45 C44 H44A 112.0 . . ?
O15 C44 H44A 112.0 . . ?
C45 C44 H44B 112.0 . . ?
O15 C44 H44B 112.0 . . ?
H44A C44 H44B 109.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O16 C46 C47 111.9(8) . . ?
O16 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
O16 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
N6 C47 C48 121.2(10) . . ?
N6 C47 C46 115.6(8) . . ?
C48 C47 C46 123.2(9) . . ?
C49 C48 C47 120.8(11) . . ?
C49 C48 H48A 119.6 . . ?
C47 C48 H48A 119.6 . . ?
C48 C49 C50 119.8(10) . . ?
C48 C49 H49A 120.1 . . ?
C50 C49 H49A 120.1 . . ?
C49 C50 C51 116.9(10) . . ?
C49 C50 C52 121.6(9) . . ?
C51 C50 C52 121.4(10) . . ?
N6 C51 C50 123.3(9) . . ?
N6 C51 H51A 118.3 . . ?
C50 C51 H51A 118.3 . . ?
O17 C52 O18 125.4(12) . . ?
O17 C52 C50 120.7(12) . . ?
O18 C52 C50 113.9(9) . . ?
C54 C53 O18 111.4(11) . . ?
C54 C53 H53A 109.3 . . ?
O18 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
O18 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O19 C55 C56 110.5(7) . . ?
O19 C55 H55A 109.6 . . ?
C56 C55 H55A 109.6 . . ?
O19 C55 H55B 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
N7 C56 C57 122.7(8) . . ?
N7 C56 C55 118.4(7) . . ?
C57 C56 C55 118.9(8) . . ?
C58 C57 C56 118.6(8) . . ?
C58 C57 H57A 120.7 . . ?
C56 C57 H57A 120.7 . . ?
C57 C58 C59 119.8(8) . . ?
C57 C58 H58A 120.1 . . ?
C59 C58 H58A 120.1 . . ?
C60 C59 C58 117.7(8) . . ?
C60 C59 C61 119.6(8) . . ?
C58 C59 C61 122.7(8) . . ?
N7 C60 C59 123.4(8) . . ?
N7 C60 H60A 118.3 . . ?
C59 C60 H60A 118.3 . . ?
O20 C61 O21 124.3(9) . . ?
O20 C61 C59 125.6(9) . . ?
O21 C61 C59 109.9(8) . . ?
O21 C62 C63 104.3(12) . . ?
O21 C62 H62A 110.9 . . ?
C63 C62 H62A 110.9 . . ?
O21 C62 H62B 110.9 . . ?
C63 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O22 C64 C65 110.9(7) . . ?
O22 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
O22 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.0 . . ?
N8 C65 C66 122.2(8) . . ?
N8 C65 C64 117.3(7) . . ?
C66 C65 C64 120.4(7) . . ?
C65 C66 C67 118.3(8) . . ?
C65 C66 H66A 120.8 . . ?
C67 C66 H66A 120.8 . . ?
C68 C67 C66 119.6(8) . . ?
C68 C67 H67A 120.2 . . ?
C66 C67 H67A 120.2 . . ?
C67 C68 C69 119.1(8) . . ?
C67 C68 C70 122.1(8) . . ?
C69 C68 C70 118.7(7) . . ?
N8 C69 C68 121.7(7) . . ?
N8 C69 H69A 119.1 . . ?
C68 C69 H69A 119.1 . . ?
O23 C70 O24 124.5(9) . . ?
O23 C70 C68 123.5(8) . . ?
O24 C70 C68 111.9(8) . . ?
O24 C71 C72 110.3(9) . . ?
O24 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
O24 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O25 C73 C74 110.6(7) . . ?
O25 C73 H73A 109.5 . . ?
C74 C73 H73A 109.5 . . ?
O25 C73 H73B 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 108.1 . . ?
N9 C74 C75 121.0(8) . . ?
N9 C74 C73 117.6(7) . . ?
C75 C74 C73 121.4(8) . . ?
C76 C75 C74 120.2(9) . . ?
C76 C75 H75A 119.9 . . ?
C74 C75 H75A 119.9 . . ?
C75 C76 C77 119.0(9) . . ?
C75 C76 H76A 120.5 . . ?
C77 C76 H76A 120.5 . . ?
C78 C77 C76 117.9(9) . . ?
C78 C77 C79 123.1(9) . . ?
C76 C77 C79 118.9(9) . . ?
N9 C78 C77 122.8(9) . . ?
N9 C78 H78A 118.6 . . ?
C77 C78 H78A 118.6 . . ?
O26 C79 O27 121.3(10) . . ?
O26 C79 C77 124.7(10) . . ?
O27 C79 C77 114.0(8) . . ?
O27 C80 C81 108.1(10) . . ?
O27 C80 H80A 110.1 . . ?
C81 C80 H80A 110.1 . . ?
O27 C80 H80B 110.1 . . ?
C81 C80 H80B 110.1 . . ?
H80A C80 H80B 108.4 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O28 C82 C83 109.8(7) . . ?
O28 C82 H82A 109.7 . . ?
C83 C82 H82A 109.7 . . ?
O28 C82 H82B 109.7 . . ?
C83 C82 H82B 109.7 . . ?
H82A C82 H82B 108.2 . . ?
N10 C83 C84 121.8(9) . . ?
N10 C83 C82 117.3(7) . . ?
C84 C83 C82 120.8(8) . . ?
C83 C84 C85 119.8(9) . . ?
C83 C84 H84A 120.1 . . ?
C85 C84 H84A 120.1 . . ?
C86 C85 C84 118.0(8) . . ?
C86 C85 H85A 121.0 . . ?
C84 C85 H85A 121.0 . . ?
C87 C86 C85 119.5(9) . . ?
C87 C86 C88 121.6(8) . . ?
C85 C86 C88 118.9(8) . . ?
N10 C87 C86 121.7(8) . . ?
N10 C87 H87A 119.1 . . ?
C86 C87 H87A 119.1 . . ?
O29 C88 O30 124.8(10) . . ?
O29 C88 C86 123.8(10) . . ?
O30 C88 C86 111.3(8) . . ?
C90 C89 O30 105.2(11) . . ?
C90 C89 H89A 110.7 . . ?
O30 C89 H89A 110.7 . . ?
C90 C89 H89B 110.7 . . ?
O30 C89 H89B 110.7 . . ?
H89A C89 H89B 108.8 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O31 C91 C92 112.4(7) . . ?
O31 C91 H91A 109.1 . . ?
C92 C91 H91A 109.1 . . ?
O31 C91 H91B 109.1 . . ?
C92 C91 H91B 109.1 . . ?
H91A C91 H91B 107.9 . . ?
N11 C92 C93 121.5(8) . . ?
N11 C92 C91 117.4(8) . . ?
C93 C92 C91 121.1(8) . . ?
C94 C93 C92 120.1(9) . . ?
C94 C93 H93A 119.9 . . ?
C92 C93 H93A 119.9 . . ?
C93 C94 C95 119.8(10) . . ?
C93 C94 H94A 120.1 . . ?
C95 C94 H94A 120.1 . . ?
C94 C95 C96 116.3(9) . . ?
C94 C95 C97 123.4(9) . . ?
C96 C95 C97 120.3(8) . . ?
N11 C96 C95 124.0(8) . . ?
N11 C96 H96A 118.0 . . ?
C95 C96 H96A 118.0 . . ?
O32 C97 O33 123.1(10) . . ?
O32 C97 C95 122.8(9) . . ?
O33 C97 C95 114.0(9) . . ?
O33 C98 C99 106.5(12) . . ?
O33 C98 H98A 110.4 . . ?
C99 C98 H98A 110.4 . . ?
O33 C98 H98B 110.4 . . ?
C99 C98 H98B 110.4 . . ?
H98A C98 H98B 108.6 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O34 C100 C101 111.1(7) . . ?
O34 C100 H10C 109.4 . . ?
C101 C100 H10C 109.4 . . ?
O34 C100 H10D 109.4 . . ?
C101 C100 H10D 109.4 . . ?
H10C C100 H10D 108.0 . . ?
N12 C101 C102 124.1(8) . . ?
N12 C101 C100 115.9(7) . . ?
C102 C101 C100 119.9(8) . . ?
C101 C102 C103 119.4(8) . . ?
C101 C102 H10E 120.3 . . ?
C103 C102 H10E 120.3 . . ?
C102 C103 C104 119.2(8) . . ?
C102 C103 H10F 120.4 . . ?
C104 C103 H10F 120.4 . . ?
C105 C104 C103 116.8(7) . . ?
C105 C104 C106 120.4(7) . . ?
C103 C104 C106 122.8(7) . . ?
N12 C105 C104 124.3(7) . . ?
N12 C105 H10G 117.8 . . ?
C104 C105 H10G 117.8 . . ?
O35 C106 O36 124.3(9) . . ?
O35 C106 C104 124.1(8) . . ?
O36 C106 C104 111.6(8) . . ?
O36 C107 C108 107.7(12) . . ?
O36 C107 H10H 110.2 . . ?
C108 C107 H10H 110.2 . . ?
O36 C107 H10I 110.2 . . ?
C108 C107 H10I 110.2 . . ?
H10H C107 H10I 108.5 . . ?
C107 C108 H10J 109.5 . . ?
C107 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
C107 C108 H10M 109.5 . . ?
H10J C108 H10M 109.5 . . ?
H10L C108 H10M 109.5 . . ?
C110 C109 H10K 109.5 . . ?
C110 C109 H10N 109.5 . . ?
H10K C109 H10N 109.5 . . ?
C110 C109 H10O 109.5 . . ?
H10K C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
N13 C110 C109 170(2) . . ?
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 2.063(6) . ?
Ni1 N2 2.064(7) . ?
Ni1 O4 2.069(6) . ?
Ni1 N1 2.083(8) . ?
Ni1 Br1 2.5437(14) . ?
Ni1 Br2 2.5520(14) . ?
Ni2 N3 2.061(7) . ?
Ni2 O7 2.062(6) . ?
Ni2 N4 2.076(7) . ?
Ni2 O10 2.083(6) . ?
Ni2 Br2 2.5540(14) . ?
Ni2 Br1 2.5923(14) . ?
Ni3 O13 2.032(6) . ?
Ni3 N6 2.058(7) . ?
Ni3 N5 2.067(7) . ?
Ni3 O16 2.070(6) . ?
Ni3 Br3 2.5609(13) . ?
Ni3 Br4 2.5753(13) . ?
Ni4 O19 2.049(5) . ?
Ni4 N7 2.066(7) . ?
Ni4 O22 2.066(6) . ?
Ni4 N8 2.067(6) . ?
Ni4 Br4 2.5525(13) . ?
Ni4 Br3 2.5648(13) . ?
Ni5 O28 2.054(6) . ?
Ni5 O25 2.058(6) . ?
Ni5 N10 2.079(7) . ?
Ni5 N9 2.079(7) . ?
Ni5 Br6 2.5565(13) . ?
Ni5 Br5 2.5641(13) . ?
Ni6 N12 2.041(6) . ?
Ni6 O34 2.060(6) . ?
Ni6 N11 2.068(7) . ?
Ni6 O31 2.070(6) . ?
Ni6 Br6 2.5536(13) . ?
Ni6 Br5 2.5551(13) . ?
O1 C1 1.368(12) . ?
O1 HO1 0.8496 . ?
O2 C7 1.206(13) . ?
O3 C7 1.322(16) . ?
O3 C8 1.478(15) . ?
O4 C10 1.392(11) . ?
O4 HO4 0.8473 . ?
O5 C16 1.197(12) . ?
O6 C16 1.343(11) . ?
O6 C17 1.454(14) . ?
O7 C19 1.409(10) . ?
O7 HO7 0.8501 . ?
O8 C25 1.200(11) . ?
O9 C25 1.354(11) . ?
O9 C26 1.451(15) . ?
O10 C28 1.410(11) . ?
O10 HO10 0.8513 . ?
O11 C34 1.225(11) . ?
O12 C34 1.316(11) . ?
O12 C35 1.466(12) . ?
O13 C37 1.400(11) . ?
O13 HO13 0.8508 . ?
O14 C43 1.198(14) . ?
O15 C43 1.343(13) . ?
O15 C44 1.442(13) . ?
O16 C46 1.425(11) . ?
O16 HO16 0.8494 . ?
O17 C52 1.218(13) . ?
O18 C52 1.339(14) . ?
O18 C53 1.438(14) . ?
O19 C55 1.432(10) . ?
O19 HO19 0.8501 . ?
O20 C61 1.197(11) . ?
O21 C61 1.341(11) . ?
O21 C62 1.445(15) . ?
O22 C64 1.413(10) . ?
O22 HO22 0.8503 . ?
O23 C70 1.190(10) . ?
O24 C70 1.309(10) . ?
O24 C71 1.452(11) . ?
O25 C73 1.398(10) . ?
O25 HO25 0.8529 . ?
O26 C79 1.218(11) . ?
O27 C79 1.329(12) . ?
O27 C80 1.452(11) . ?
O28 C82 1.440(10) . ?
O28 HO28 0.8507 . ?
O29 C88 1.191(11) . ?
O30 C88 1.324(12) . ?
O30 C89 1.468(15) . ?
O31 C91 1.395(11) . ?
O31 HO31 0.8493 . ?
O32 C97 1.193(11) . ?
O33 C97 1.304(11) . ?
O33 C98 1.447(14) . ?
O34 C100 1.429(11) . ?
O34 HO34 0.8507 . ?
O35 C106 1.182(10) . ?
O36 C106 1.311(11) . ?
O36 C107 1.421(14) . ?
O37 H137 0.8499 . ?
O37 H237 0.8499 . ?
O38 H138 0.8500 . ?
O38 H238 0.8499 . ?
N1 C6 1.333(12) . ?
N1 C2 1.333(12) . ?
N2 C11 1.342(12) . ?
N2 C15 1.342(11) . ?
N3 C20 1.348(11) . ?
N3 C24 1.381(11) . ?
N4 C33 1.325(10) . ?
N4 C29 1.364(11) . ?
N5 C42 1.328(11) . ?
N5 C38 1.347(11) . ?
N6 C51 1.316(11) . ?
N6 C47 1.353(11) . ?
N7 C56 1.332(10) . ?
N7 C60 1.354(10) . ?
N8 C65 1.330(10) . ?
N8 C69 1.361(10) . ?
N9 C74 1.336(10) . ?
N9 C78 1.363(11) . ?
N10 C83 1.332(10) . ?
N10 C87 1.350(11) . ?
N11 C96 1.323(10) . ?
N11 C92 1.331(11) . ?
N12 C101 1.349(10) . ?
N12 C105 1.358(10) . ?
N13 C110 1.202(14) . ?
C1 C2 1.519(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.384(15) . ?
C3 C4 1.374(17) . ?
C3 H3A 0.9400 . ?
C4 C5 1.401(17) . ?
C4 H4A 0.9400 . ?
C5 C6 1.419(14) . ?
C5 C7 1.448(17) . ?
C6 H6A 0.9400 . ?
C8 C9 1.458(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C11 1.525(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.365(14) . ?
C12 C13 1.382(14) . ?
C12 H12A 0.9400 . ?
C13 C14 1.376(14) . ?
C13 H13A 0.9400 . ?
C14 C15 1.381(13) . ?
C14 C16 1.496(14) . ?
C15 H15A 0.9400 . ?
C17 C18 1.533(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.512(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C21 1.368(13) . ?
C21 C22 1.384(13) . ?
C21 H21A 0.9400 . ?
C22 C23 1.374(12) . ?
C22 H22A 0.9400 . ?
C23 C24 1.366(11) . ?
C23 C25 1.484(13) . ?
C24 H24A 0.9400 . ?
C26 C27 1.480(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 C29 1.490(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.345(12) . ?
C30 C31 1.368(12) . ?
C30 H30A 0.9400 . ?
C31 C32 1.407(13) . ?
C31 H31A 0.9400 . ?
C32 C33 1.372(11) . ?
C32 C34 1.515(13) . ?
C33 H33A 0.9400 . ?
C35 C36 1.454(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 C38 1.486(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.373(12) . ?
C39 C40 1.394(14) . ?
C39 H39A 0.9400 . ?
C40 C41 1.387(14) . ?
C40 H40A 0.9400 . ?
C41 C42 1.385(12) . ?
C41 C43 1.479(16) . ?
C42 H42A 0.9400 . ?
C44 C45 1.422(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 C47 1.491(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 C48 1.371(13) . ?
C48 C49 1.321(15) . ?
C48 H48A 0.9400 . ?
C49 C50 1.387(15) . ?
C49 H49A 0.9400 . ?
C50 C51 1.395(12) . ?
C50 C52 1.493(15) . ?
C51 H51A 0.9400 . ?
C53 C54 1.429(19) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 C56 1.495(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 C57 1.395(11) . ?
C57 C58 1.372(12) . ?
C57 H57A 0.9400 . ?
C58 C59 1.393(12) . ?
C58 H58A 0.9400 . ?
C59 C60 1.379(11) . ?
C59 C61 1.479(12) . ?
C60 H60A 0.9400 . ?
C62 C63 1.497(18) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 C65 1.488(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C65 C66 1.391(11) . ?
C66 C67 1.402(12) . ?
C66 H66A 0.9400 . ?
C67 C68 1.364(11) . ?
C67 H67A 0.9400 . ?
C68 C69 1.387(11) . ?
C68 C70 1.501(12) . ?
C69 H69A 0.9400 . ?
C71 C72 1.493(15) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C73 C74 1.477(12) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C74 C75 1.394(12) . ?
C75 C76 1.370(14) . ?
C75 H75A 0.9400 . ?
C76 C77 1.403(14) . ?
C76 H76A 0.9400 . ?
C77 C78 1.375(12) . ?
C77 C79 1.461(14) . ?
C78 H78A 0.9400 . ?
C80 C81 1.461(13) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C82 C83 1.490(13) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C83 C84 1.381(12) . ?
C84 C85 1.393(14) . ?
C84 H84A 0.9400 . ?
C85 C86 1.385(13) . ?
C85 H85A 0.9400 . ?
C86 C87 1.385(11) . ?
C86 C88 1.497(13) . ?
C87 H87A 0.9400 . ?
C89 C90 1.467(19) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C91 C92 1.492(13) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C92 C93 1.370(13) . ?
C93 C94 1.361(14) . ?
C93 H93A 0.9400 . ?
C94 C95 1.377(13) . ?
C94 H94A 0.9400 . ?
C95 C96 1.394(12) . ?
C95 C97 1.477(13) . ?
C96 H96A 0.9400 . ?
C98 C99 1.500(18) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C100 C101 1.512(12) . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C101 C102 1.352(12) . ?
C102 C103 1.372(12) . ?
C102 H10E 0.9400 . ?
C103 C104 1.416(12) . ?
C103 H10F 0.9400 . ?
C104 C105 1.375(11) . ?
C104 C106 1.464(12) . ?
C105 H10G 0.9400 . ?
C107 C108 1.477(18) . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9700 . ?
C108 H10L 0.9700 . ?
C108 H10M 0.9700 . ?
C109 C110 1.428(15) . ?
C109 H10K 0.9700 . ?
C109 H10N 0.9700 . ?
C109 H10O 0.9700 . ?
