#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/17/7211779.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_7211779
loop_
_publ_author_name
'Meally, Seán T.'
'Karotsis, Georgios'
'Brechin, Euan K.'
'Papaefstathiou, Giannis S.'
'Dunne, Peter W.'
'McArdle, Patrick'
'Jones, Leigh F.'
_publ_section_title
;
 Planar [Ni7] discs as double-bowl, pseudo metallacalix[6]arene host
 cavities
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              59
_journal_paper_doi               10.1039/b914538a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C58 H66 Br6 N10 Ni7 O24'
_chemical_formula_weight         2177.64
_chemical_name_common            (Ni7(OH)6(L2)6)(NO3)2.2MeCN
_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                 109.603(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.8575(14)
_cell_length_b                   11.1352(3)
_cell_length_c                   27.4079(13)
_cell_measurement_temperature    373(2)
_cell_volume                     8296.6(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      373(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
1 omega 51.00 90.00 1.0000 70.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 77.0000 -120.0000 39
2 omega -10.00 87.00 1.0000 70.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 77.0000 -150.0000 97
3 omega -21.00 80.00 1.0000 70.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 21.0000 -136.0000 101
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0205093959
_diffrn_orient_matrix_UB_12      0.0134896450
_diffrn_orient_matrix_UB_13      -0.0077844625
_diffrn_orient_matrix_UB_21      0.0160299555
_diffrn_orient_matrix_UB_22      -0.0113405526
_diffrn_orient_matrix_UB_23      0.0255346062
_diffrn_orient_matrix_UB_31      0.0015659969
_diffrn_orient_matrix_UB_32      -0.0612051726
_diffrn_orient_matrix_UB_33      -0.0064358310
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.1312
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            18887
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.6741
_exptl_absorpt_coefficient_mu    4.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4328
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.892
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0511
_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)+(0.0677P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                3779
_reflns_number_total             7348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914538a.txt
_cod_data_source_block           lfj41c-4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8296.6(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7211779
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
Ni1 Ni 0.30834(4) 0.32502(8) 0.61337(4) 0.0209(3) Uani 1 1 d .
Ni2 Ni 0.36004(4) 0.32193(8) 0.53002(4) 0.0239(3) Uani 1 1 d .
Ni3 Ni 0.30592(4) 0.19807(8) 0.42406(4) 0.0203(3) Uani 1 1 d .
Ni4 Ni 0.2500 0.2500 0.5000 0.0192(3) Uani 1 2 d S
Br1 Br 0.37781(5) 0.94535(8) 0.63389(5) 0.0596(4) Uani 1 1 d .
Br2 Br 0.51546(4) -0.19234(9) 0.57124(4) 0.0530(3) Uani 1 1 d .
Br3 Br 0.25576(4) 0.72170(7) 0.27376(4) 0.0372(3) Uani 1 1 d .
O1 O 0.31542(19) 0.2110(4) 0.55773(19) 0.0213(13) Uani 1 1 d .
H1 H 0.3248 0.1272 0.5665 0.026 Uiso 1 1 calc R
O2 O 0.29627(19) 0.3396(4) 0.4694(2) 0.0225(13) Uani 1 1 d .
H2 H 0.2867 0.4188 0.4536 0.027 Uiso 1 1 calc R
O3 O 0.25382(19) 0.1187(4) 0.44759(19) 0.0224(13) Uani 1 1 d .
H3A H 0.2573 0.0341 0.4581 0.027 Uiso 1 1 calc R
O4 O 0.2452(2) 0.2345(4) 0.36281(19) 0.0201(12) Uani 1 1 d .
O5 O 0.3318(2) 0.3317(4) 0.3763(2) 0.0270(14) Uani 1 1 d .
O6 O 0.3694(2) 0.1985(4) 0.4815(2) 0.0245(13) Uani 1 1 d .
O7 O 0.4323(2) 0.2281(5) 0.5743(2) 0.0373(15) Uani 1 1 d .
O8 O 0.3567(2) 0.4177(4) 0.5890(2) 0.0258(14) Uani 1 1 d .
O9 O 0.3215(2) 0.5037(4) 0.6582(2) 0.0306(15) Uani 1 1 d .
O10 O 0.6073(3) 0.2984(6) 0.6121(3) 0.062(2) Uani 1 1 d .
O11 O 0.5910(3) 0.1768(7) 0.6656(3) 0.071(2) Uani 1 1 d .
O12 O 0.5991(3) 0.3640(7) 0.6814(4) 0.094(3) Uani 1 1 d .
N1 N 0.3991(3) 0.4605(6) 0.5128(3) 0.0304(17) Uiso 1 1 d .
N2 N 0.3303(3) 0.0541(5) 0.3945(3) 0.0223(15) Uiso 1 1 d .
N3 N 0.1433(2) 0.2563(5) 0.3234(2) 0.0235(15) Uiso 1 1 d .
N4 N 0.5995(3) 0.2794(9) 0.6532(4) 0.053(2) Uani 1 1 d .
N5 N 0.2518(5) 0.5951(9) 0.4774(5) 0.107(4) Uani 1 1 d .
C1 C 0.3307(4) 0.5163(7) 0.7127(3) 0.038(2) Uani 1 1 d .
H1A H 0.3651 0.5316 0.7300 0.057 Uiso 1 1 calc R
H1B H 0.3215 0.4436 0.7259 0.057 Uiso 1 1 calc R
H1C H 0.3118 0.5821 0.7186 0.057 Uiso 1 1 calc R
C2 C 0.3444(3) 0.5845(6) 0.6355(3) 0.028(2) Uani 1 1 d .
C3 C 0.3479(4) 0.7060(7) 0.6459(4) 0.041(3) Uani 1 1 d .
H3 H 0.3354 0.7391 0.6701 0.049 Uiso 1 1 calc R
C4 C 0.3705(4) 0.7770(7) 0.6189(4) 0.041(3) Uani 1 1 d .
C5 C 0.3865(4) 0.7338(7) 0.5816(4) 0.039(3) Uani 1 1 d .
H5 H 0.4002 0.7854 0.5634 0.047 Uiso 1 1 calc R
C6 C 0.3608(3) 0.5343(6) 0.5969(3) 0.027(2) Uani 1 1 d .
C7 C 0.3824(3) 0.6089(7) 0.5699(3) 0.029(2) Uani 1 1 d .
C8 C 0.4022(3) 0.5666(7) 0.5311(3) 0.033(2) Uani 1 1 d .
H8 H 0.4190 0.6225 0.5181 0.040 Uiso 1 1 calc R
C9 C 0.4246(4) 0.4410(9) 0.4748(4) 0.072(4) Uani 1 1 d .
H9A H 0.4375 0.5161 0.4676 0.108 Uiso 1 1 calc R
H9B H 0.4019 0.4092 0.4433 0.108 Uiso 1 1 calc R
H9C H 0.4512 0.3853 0.4887 0.108 Uiso 1 1 calc R
C10 C 0.4774(4) 0.2832(10) 0.6058(4) 0.061(3) Uani 1 1 d .
H10A H 0.4920 0.2357 0.6364 0.092 Uiso 1 1 calc R
H10B H 0.4707 0.3624 0.6155 0.092 Uiso 1 1 calc R
H10C H 0.4997 0.2882 0.5866 0.092 Uiso 1 1 calc R
C11 C 0.4362(3) 0.1205(8) 0.5490(3) 0.029(2) Uani 1 1 d .
C12 C 0.4704(3) 0.0351(8) 0.5703(4) 0.037(2) Uani 1 1 d .
H12 H 0.4935 0.0446 0.6032 0.044 Uiso 1 1 calc R
C13 C 0.4698(3) -0.0668(7) 0.5411(4) 0.034(2) Uani 1 1 d .
C14 C 0.4363(3) -0.0845(7) 0.4927(4) 0.034(2) Uani 1 1 d .
H14 H 0.4369 -0.1547 0.4745 0.041 Uiso 1 1 calc R
C15 C 0.4008(3) 0.1113(7) 0.5005(3) 0.0227(19) Uani 1 1 d .
C16 C 0.4006(3) 0.0056(7) 0.4705(3) 0.025(2) Uani 1 1 d .
C17 C 0.3674(3) -0.0124(6) 0.4188(3) 0.022(2) Uani 1 1 d .
H17 H 0.3732 -0.0787 0.4010 0.026 Uiso 1 1 calc R
C18 C 0.3034(4) 0.0167(8) 0.3423(4) 0.051(3) Uani 1 1 d .
H18A H 0.3228 -0.0400 0.3310 0.077 Uiso 1 1 calc R
H18B H 0.2966 0.0853 0.3198 0.077 Uiso 1 1 calc R
H18C H 0.2731 -0.0202 0.3413 0.077 Uiso 1 1 calc R
C19 C 0.0904(3) 0.2185(8) 0.3047(4) 0.042(2) Uani 1 1 d .
H19A H 0.0730 0.2612 0.3235 0.063 Uiso 1 1 calc R
H19B H 0.0883 0.1337 0.3101 0.063 Uiso 1 1 calc R
H19C H 0.0761 0.2362 0.2684 0.063 Uiso 1 1 calc R
C20 C 0.1534(3) 0.3457(6) 0.2981(3) 0.0238(19) Uani 1 1 d .
H20 H 0.1280 0.3771 0.2704 0.029 Uiso 1 1 calc R
C21 C 0.2022(3) 0.3997(6) 0.3105(3) 0.0169(18) Uani 1 1 d .
C22 C 0.2451(3) 0.3406(6) 0.3410(3) 0.022(2) Uani 1 1 d .
C23 C 0.2910(3) 0.3978(6) 0.3482(3) 0.0197(19) Uani 1 1 d .
C24 C 0.2940(3) 0.5097(6) 0.3287(3) 0.023(2) Uani 1 1 d .
H24 H 0.3242 0.5474 0.3348 0.027 Uiso 1 1 calc R
C25 C 0.2507(4) 0.5642(6) 0.2995(3) 0.027(2) Uani 1 1 d .
C26 C 0.2062(3) 0.5129(6) 0.2903(3) 0.0210(19) Uani 1 1 d .
H26 H 0.1780 0.5533 0.2704 0.025 Uiso 1 1 calc R
C27 C 0.3671(3) 0.3124(9) 0.3507(4) 0.053(3) Uani 1 1 d .
H27A H 0.3511 0.2768 0.3174 0.080 Uiso 1 1 calc R
H27B H 0.3925 0.2597 0.3712 0.080 Uiso 1 1 calc R
H27C H 0.3814 0.3879 0.3463 0.080 Uiso 1 1 calc R
C29 C 0.2682(5) 0.6622(11) 0.4576(5) 0.080(4) Uani 1 1 d .
C30 C 0.2884(5) 0.7528(11) 0.4333(6) 0.095(5) Uani 1 1 d .
H30A H 0.2922 0.7207 0.4024 0.143 Uiso 1 1 calc R
H30B H 0.3198 0.7778 0.4567 0.143 Uiso 1 1 calc R
H30C H 0.2665 0.8205 0.4245 0.143 Uiso 1 1 calc 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'
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'
Br Br -0.2901 2.4595 '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
O4 Ni1 O8 168.66(19) 7_556 .
O4 Ni1 N3 87.7(2) 7_556 7_556
O8 Ni1 N3 98.9(2) . 7_556
O4 Ni1 O1 108.77(19) 7_556 .
O8 Ni1 O1 79.51(19) . .
N3 Ni1 O1 98.4(2) 7_556 .
O4 Ni1 O3 79.0(2) 7_556 7_556
O8 Ni1 O3 94.9(2) . 7_556
N3 Ni1 O3 166.0(2) 7_556 7_556
O1 Ni1 O3 82.2(2) . 7_556
O4 Ni1 O9 96.92(18) 7_556 .
O8 Ni1 O9 74.12(18) . .
N3 Ni1 O9 89.3(2) 7_556 .
O1 Ni1 O9 153.38(18) . .
O3 Ni1 O9 96.4(2) 7_556 .
O8 Ni2 O6 167.9(2) . .
O8 Ni2 O2 109.8(2) . .
O6 Ni2 O2 79.0(2) . .
O8 Ni2 N1 87.9(2) . .
O6 Ni2 N1 99.0(2) . .
O2 Ni2 N1 98.9(2) . .
O8 Ni2 O1 79.40(19) . .
O6 Ni2 O1 94.18(19) . .
O2 Ni2 O1 81.71(19) . .
N1 Ni2 O1 166.7(2) . .
O8 Ni2 O7 95.7(2) . .
O6 Ni2 O7 74.6(2) . .
O2 Ni2 O7 153.28(19) . .
N1 Ni2 O7 89.6(3) . .
O1 Ni2 O7 95.8(2) . .
O6 Ni3 O4 167.46(19) . .
O6 Ni3 N2 88.1(2) . .
O4 Ni3 N2 98.5(2) . .
O6 Ni3 O3 109.7(2) . .
O4 Ni3 O3 79.8(2) . .
N2 Ni3 O3 100.2(2) . .
O6 Ni3 O2 78.3(2) . .
O4 Ni3 O2 95.3(2) . .
N2 Ni3 O2 166.3(3) . .
O3 Ni3 O2 83.01(18) . .
O6 Ni3 O5 93.5(2) . .
O4 Ni3 O5 75.5(2) . .
N2 Ni3 O5 93.6(2) . .
O3 Ni3 O5 153.2(2) . .
O2 Ni3 O5 89.03(18) . .
O2 Ni4 O2 180.00(19) 7_556 .
O2 Ni4 O1 97.90(19) 7_556 .
O2 Ni4 O1 82.10(19) . .
O2 Ni4 O1 82.10(19) 7_556 7_556
O2 Ni4 O1 97.90(19) . 7_556
O1 Ni4 O1 180.000(1) . 7_556
O2 Ni4 O3 82.37(18) 7_556 7_556
O2 Ni4 O3 97.63(18) . 7_556
O1 Ni4 O3 82.24(19) . 7_556
O1 Ni4 O3 97.76(19) 7_556 7_556
O2 Ni4 O3 97.63(18) 7_556 .
O2 Ni4 O3 82.37(18) . .
O1 Ni4 O3 97.76(19) . .
O1 Ni4 O3 82.24(19) 7_556 .
O3 Ni4 O3 180.000(1) 7_556 .
Ni1 O1 Ni4 98.4(2) . .
Ni1 O1 Ni2 97.55(19) . .
Ni4 O1 Ni2 96.5(2) . .
Ni1 O1 H1 119.8 . .
Ni4 O1 H1 119.8 . .
Ni2 O1 H1 119.8 . .
Ni2 O2 Ni4 98.8(2) . .
Ni2 O2 Ni3 98.6(2) . .
Ni4 O2 Ni3 96.39(19) . .
Ni2 O2 H2 119.4 . .
Ni4 O2 H2 119.4 . .
Ni3 O2 H2 119.4 . .
Ni3 O3 Ni4 97.5(2) . .
Ni3 O3 Ni1 98.3(2) . 7_556
Ni4 O3 Ni1 96.36(19) . 7_556
Ni3 O3 H3A 119.9 . .
Ni4 O3 H3A 119.9 . .
Ni1 O3 H3A 119.9 7_556 .
C22 O4 Ni1 124.3(5) . 7_556
C22 O4 Ni3 115.2(5) . .
Ni1 O4 Ni3 102.3(2) 7_556 .
C23 O5 C27 114.8(6) . .
C23 O5 Ni3 106.7(4) . .
C27 O5 Ni3 127.6(5) . .
C15 O6 Ni3 130.4(5) . .
C15 O6 Ni2 118.4(5) . .
Ni3 O6 Ni2 103.7(2) . .
C11 O7 C10 116.9(7) . .
C11 O7 Ni2 109.7(5) . .
C10 O7 Ni2 127.3(6) . .
C6 O8 Ni2 130.1(5) . .
C6 O8 Ni1 119.0(4) . .
Ni2 O8 Ni1 103.0(2) . .
C2 O9 C1 117.1(6) . .
C2 O9 Ni1 109.9(4) . .
C1 O9 Ni1 125.5(4) . .
C8 N1 C9 115.2(7) . .
C8 N1 Ni2 125.3(5) . .
C9 N1 Ni2 119.5(5) . .
C17 N2 C18 115.1(7) . .
C17 N2 Ni3 126.0(6) . .
C18 N2 Ni3 118.8(6) . .
C20 N3 C19 114.7(7) . .
C20 N3 Ni1 125.4(6) . 7_556
C19 N3 Ni1 119.7(5) . 7_556
O12 N4 O10 119.2(10) . .
O12 N4 O11 119.5(10) . .
O10 N4 O11 121.3(8) . .
O9 C1 H1A 109.5 . .
O9 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O9 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 O9 123.9(6) . .
C3 C2 C6 121.6(7) . .
O9 C2 C6 114.3(6) . .
C2 C3 C4 117.6(7) . .
C2 C3 H3 121.2 . .
C4 C3 H3 121.2 . .
C5 C4 C3 123.0(7) . .
C5 C4 Br1 118.2(6) . .
C3 C4 Br1 118.7(6) . .
C4 C5 C7 119.8(7) . .
C4 C5 H5 120.1 . .
C7 C5 H5 120.1 . .
O8 C6 C7 122.3(6) . .
O8 C6 C2 118.6(6) . .
C7 C6 C2 119.0(6) . .
C6 C7 C5 118.9(7) . .
C6 C7 C8 123.7(7) . .
C5 C7 C8 117.4(7) . .
N1 C8 C7 126.7(7) . .
N1 C8 H8 116.6 . .
C7 C8 H8 116.6 . .
N1 C9 H9A 109.5 . .
N1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O7 C10 H10A 109.5 . .
O7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C15 124.0(8) . .
C12 C11 O7 123.5(9) . .
C15 C11 O7 112.4(7) . .
C11 C12 C13 117.4(9) . .
C11 C12 H12 121.3 . .
C13 C12 H12 121.3 . .
C14 C13 C12 123.1(8) . .
C14 C13 Br2 118.3(7) . .
C12 C13 Br2 118.5(8) . .
C13 C14 C16 119.2(8) . .
C13 C14 H14 120.4 . .
C16 C14 H14 120.4 . .
O6 C15 C11 121.2(7) . .
O6 C15 C16 120.6(8) . .
C11 C15 C16 118.2(8) . .
C14 C16 C15 118.1(8) . .
C14 C16 C17 118.1(7) . .
C15 C16 C17 123.7(7) . .
N2 C17 C16 126.4(7) . .
N2 C17 H17 116.8 . .
C16 C17 H17 116.8 . .
N2 C18 H18A 109.5 . .
N2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N3 C19 H19A 109.5 . .
N3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N3 C20 C21 124.3(8) . .
N3 C20 H20 117.9 . .
C21 C20 H20 117.9 . .
C26 C21 C22 119.0(7) . .
C26 C21 C20 118.8(8) . .
C22 C21 C20 122.2(7) . .
O4 C22 C21 123.7(7) . .
O4 C22 C23 118.4(8) . .
C21 C22 C23 117.9(7) . .
C24 C23 O5 123.2(7) . .
C24 C23 C22 122.1(8) . .
O5 C23 C22 114.7(6) . .
C23 C24 C25 117.5(8) . .
C23 C24 H24 121.2 . .
C25 C24 H24 121.2 . .
C26 C25 C24 122.9(7) . .
C26 C25 Br3 120.3(7) . .
C24 C25 Br3 116.8(6) . .
C25 C26 C21 120.5(8) . .
C25 C26 H26 119.7 . .
C21 C26 H26 119.7 . .
O5 C27 H27A 109.5 . .
O5 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O5 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N5 C29 C30 177.4(15) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O4 1.984(5) 7_556
Ni1 O8 2.020(5) .
Ni1 N3 2.036(7) 7_556
Ni1 O1 2.046(5) .
Ni1 O3 2.096(5) 7_556
Ni1 O9 2.302(5) .
Ni2 O8 1.966(5) .
Ni2 O6 1.993(5) .
Ni2 O2 2.034(6) .
Ni2 N1 2.056(6) .
Ni2 O1 2.101(5) .
Ni2 O7 2.283(6) .
Ni3 O6 1.975(6) .
Ni3 O4 2.019(6) .
Ni3 N2 2.027(6) .
Ni3 O3 2.027(5) .
Ni3 O2 2.083(5) .
Ni3 O5 2.266(5) .
Ni4 O2 2.058(4) 7_556
Ni4 O2 2.058(4) .
Ni4 O1 2.062(5) .
Ni4 O1 2.062(5) 7_556
Ni4 O3 2.079(4) 7_556
Ni4 O3 2.079(4) .
Br1 C4 1.915(8) .
Br2 C13 1.909(8) .
Br3 C25 1.915(7) .
O1 H1 0.9800 .
O2 H2 0.9800 .
O3 Ni1 2.096(5) 7_556
O3 H3A 0.9800 .
O4 C22 1.324(8) .
O4 Ni1 1.984(5) 7_556
O5 C23 1.383(9) .
O5 C27 1.437(9) .
O6 C15 1.312(9) .
O7 C11 1.408(9) .
O7 C10 1.436(11) .
O8 C6 1.316(8) .
O9 C2 1.382(8) .
O9 C1 1.433(9) .
O10 N4 1.237(10) .
O11 N4 1.239(10) .
O12 N4 1.222(9) .
N1 C8 1.275(9) .
N1 C9 1.481(10) .
N2 C17 1.287(10) .
N2 C18 1.441(11) .
N3 C20 1.302(9) .
N3 C19 1.497(10) .
N3 Ni1 2.036(7) 7_556
N5 C29 1.117(14) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.379(10) .
C2 C6 1.411(10) .
C3 C4 1.387(11) .
C3 H3 0.9300 .
C4 C5 1.344(11) .
C5 C7 1.423(10) .
C5 H5 0.9300 .
C6 C7 1.391(10) .
C7 C8 1.446(10) .
C8 H8 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.354(11) .
C11 C15 1.380(11) .
C12 C13 1.384(12) .
C12 H12 0.9300 .
C13 C14 1.369(13) .
C14 C16 1.421(11) .
C14 H14 0.9300 .
C15 C16 1.434(11) .
C16 C17 1.435(11) .
C17 H17 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.461(10) .
C20 H20 0.9300 .
C21 C26 1.397(10) .
C21 C22 1.405(11) .
C22 C23 1.420(10) .
C23 C24 1.371(10) .
C24 C25 1.378(11) .
C24 H24 0.9300 .
C25 C26 1.350(11) .
C26 H26 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C29 C30 1.436(16) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139197411
