#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:40:33 +0100 (jue 07 de nov de 2019) $
#$Revision: 224075 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/84/7048401.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_7048401
loop_
_publ_author_name
'Slater-Parry, Mari E'
'Durrant, James P.'
'Howells, Joshua M.'
'Pitak, Mateusz B.'
'Horton, Peter N.'
'Klooster, Wim T.'
'Coles, Simon J.'
'O'Connor, Helen M'
'Brechin, Euan K.'
'Barra, Anne-Laure'
'Jones, Leigh F.'
_publ_section_title
;
 Crowding out: ligand modifications and their structure directing effects
 on brucite-like {Mₓ(μ₃-OH)y} (M =
 Co(ii), Ni(ii)) core growth within polymetallic cages.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1477
_journal_page_last               1488
_journal_paper_doi               10.1039/c8dt04229b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C60 H62 Br4 N6 Ni4 O16), C2 H3 N'
_chemical_formula_sum            'C62 H65 Br4 N7 Ni4 O16'
_chemical_formula_weight         1718.69
_chemical_name_common            '[Ni4-Br]'
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-12-12 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                105.986(2)
_cell_angle_beta                 90.324(3)
_cell_angle_gamma                105.805(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1808(5)
_cell_length_b                   15.8405(5)
_cell_length_c                   20.5877(5)
_cell_measurement_reflns_used    17423
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.4570
_cell_measurement_theta_min      2.1820
_cell_volume                     3359.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b31 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.900
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    3.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63645
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1732
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.247
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         12305
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0580
_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)+(0.1221P)²+4.8871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9906
_reflns_number_total             12305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04229b2.cif
_cod_data_source_block           ni4-br-
_cod_depositor_comments
'Adding full bibliography for 7048397--7048403.cif.'
_cod_database_code               7048401
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.600
_shelx_estimated_absorpt_t_max   0.871
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Br1 Br 1.09588(6) 0.86651(4) -0.04204(3) 0.03167(17) Uani 1 1 d . .
Ni1 Ni 0.42134(7) 0.64160(4) -0.01633(3) 0.01505(17) Uani 1 1 d . .
O1 O 0.7892(4) 0.6419(2) 0.07330(17) 0.0192(8) Uani 1 1 d . .
N1 N 0.4874(5) 0.7479(3) -0.0608(2) 0.0177(10) Uani 1 1 d . .
H1 H 0.422307 0.736113 -0.098309 0.021 Uiso 1 1 calc R U
C1 C 0.8936(6) 0.6192(4) 0.0983(3) 0.0298(14) Uani 1 1 d . .
H1A H 0.940270 0.670428 0.136465 0.045 Uiso 1 1 calc R U
H1B H 0.948487 0.607553 0.062000 0.045 Uiso 1 1 calc R U
H1C H 0.863118 0.564309 0.113525 0.045 Uiso 1 1 calc R U
Br2 Br 0.61713(6) 0.48557(4) 0.40038(3) 0.02728(17) Uani 1 1 d . .
Ni2 Ni 0.58403(7) 0.56346(4) 0.06325(3) 0.01525(17) Uani 1 1 d . .
O2 O 0.5953(4) 0.6566(2) 0.01462(17) 0.0186(8) Uani 1 1 d . .
N2 N 0.5442(4) 0.6425(3) 0.1544(2) 0.0164(9) Uani 1 1 d . .
H2 H 0.486485 0.674782 0.141655 0.020 Uiso 1 1 calc R U
C2 C 0.8140(6) 0.6991(3) 0.0311(2) 0.0191(12) Uani 1 1 d . .
Br3 Br 0.60767(6) 0.87644(4) 0.68513(3) 0.03393(18) Uani 1 1 d . .
Ni3 Ni -0.07482(7) 0.64389(4) 0.57629(3) 0.01546(17) Uani 1 1 d . .
O3 O 0.7344(4) 0.3766(2) 0.14863(17) 0.0221(9) Uani 1 1 d . .
N3 N 0.2740(5) 0.7099(3) 0.0590(2) 0.0200(10) Uani 1 1 d . .
C3 C 0.9308(6) 0.7458(3) 0.0196(3) 0.0203(12) Uani 1 1 d . .
H3 H 1.004131 0.743668 0.041832 0.024 Uiso 1 1 calc R U
Br4 Br 0.12511(6) 0.49559(4) 0.09653(2) 0.02448(16) Uani 1 1 d . .
Ni4 Ni 0.08219(7) 0.56214(4) 0.46337(3) 0.01535(17) Uani 1 1 d . .
O4 O 0.5974(4) 0.4643(2) 0.10437(16) 0.0182(8) Uani 1 1 d . .
C4 C 0.9359(6) 0.7967(3) -0.0267(3) 0.0218(12) Uani 1 1 d . .
O5 O 0.5995(4) 0.4687(2) -0.02278(17) 0.0156(8) Uani 1 1 d . .
C5 C 0.8313(6) 0.7976(3) -0.0616(3) 0.0214(12) Uani 1 1 d . .
H5A H 0.839400 0.831552 -0.093666 0.026 Uiso 1 1 calc R U
H5 H 0.672(8) 0.485(5) -0.031(4) 0.05(3) Uiso 1 1 d . .
O6 O 0.2381(4) 0.6580(3) -0.00100(17) 0.0228(9) Uani 1 1 d . .
C6 C 0.7143(5) 0.7493(3) -0.0501(3) 0.0171(11) Uani 1 1 d . .
O7 O 0.3890(4) 0.7271(2) 0.07790(17) 0.0201(8) Uani 1 1 d . .
C7 C 0.7032(5) 0.7020(3) -0.0010(2) 0.0151(11) Uani 1 1 d . .
O8 O 0.2024(4) 0.7430(3) 0.09567(19) 0.0282(10) Uani 1 1 d . .
C8 C 0.6001(6) 0.7377(3) -0.0953(2) 0.0189(12) Uani 1 1 d . .
H8A H 0.622017 0.783230 -0.121192 0.023 Uiso 1 1 calc R U
H8B H 0.579269 0.676157 -0.128480 0.023 Uiso 1 1 calc R U
C9 C 0.5020(6) 0.8439(3) -0.0195(3) 0.0205(12) Uani 1 1 d . .
H9A H 0.570886 0.861969 0.016508 0.025 Uiso 1 1 calc R U
H9B H 0.424536 0.846860 0.002894 0.025 Uiso 1 1 calc R U
C10 C 0.5291(6) 0.9110(3) -0.0603(3) 0.0215(12) Uani 1 1 d . .
C11 C 0.6472(6) 0.9647(4) -0.0622(3) 0.0283(14) Uani 1 1 d . .
H11 H 0.713844 0.961260 -0.035143 0.034 Uiso 1 1 calc R U
C12 C 0.6727(7) 1.0242(4) -0.1023(3) 0.0318(15) Uani 1 1 d . .
H12 H 0.755677 1.060549 -0.102629 0.038 Uiso 1 1 calc R U
C13 C 0.5773(7) 1.0300(4) -0.1414(3) 0.0342(16) Uani 1 1 d . .
H13 H 0.593135 1.070950 -0.168532 0.041 Uiso 1 1 calc R U
C14 C 0.4569(8) 0.9753(4) -0.1408(3) 0.0364(18) Uani 1 1 d . .
H14 H 0.390655 0.978252 -0.168333 0.044 Uiso 1 1 calc R U
C15 C 0.4324(6) 0.9164(4) -0.1004(3) 0.0269(14) Uani 1 1 d . .
H15 H 0.349555 0.879871 -0.100103 0.032 Uiso 1 1 calc R U
C16 C 0.8128(6) 0.3302(4) 0.1712(3) 0.0248(13) Uani 1 1 d . .
H16A H 0.858438 0.305269 0.133650 0.037 Uiso 1 1 calc R U
H16B H 0.761253 0.280058 0.186915 0.037 Uiso 1 1 calc R U
H16C H 0.872371 0.373478 0.208621 0.037 Uiso 1 1 calc R U
C17 C 0.6751(5) 0.4258(3) 0.1964(3) 0.0196(12) Uani 1 1 d . .
C18 C 0.6790(6) 0.4284(3) 0.2643(3) 0.0205(12) Uani 1 1 d . .
H18 H 0.722821 0.393816 0.280792 0.025 Uiso 1 1 calc R U
C19 C 0.6172(6) 0.4828(3) 0.3073(2) 0.0191(12) Uani 1 1 d . .
C20 C 0.5515(5) 0.5326(3) 0.2845(2) 0.0190(12) Uani 1 1 d . .
H20 H 0.510421 0.569736 0.315294 0.023 Uiso 1 1 calc R U
C21 C 0.5457(5) 0.5281(3) 0.2158(2) 0.0183(11) Uani 1 1 d . .
C22 C 0.6052(5) 0.4731(3) 0.1704(2) 0.0150(11) Uani 1 1 d . .
C23 C 0.4687(6) 0.5796(3) 0.1905(2) 0.0188(12) Uani 1 1 d . .
H23A H 0.397549 0.535226 0.159289 0.023 Uiso 1 1 calc R U
H23B H 0.434648 0.615445 0.229369 0.023 Uiso 1 1 calc R U
C24 C 0.6466(6) 0.7155(3) 0.1997(3) 0.0216(12) Uani 1 1 d . .
H24A H 0.693859 0.754821 0.173011 0.026 Uiso 1 1 calc R U
H24B H 0.704439 0.686797 0.216025 0.026 Uiso 1 1 calc R U
C25 C 0.6039(6) 0.7754(4) 0.2605(3) 0.0250(13) Uani 1 1 d . .
C26 C 0.6353(7) 0.7752(4) 0.3262(3) 0.0310(15) Uani 1 1 d . .
H26 H 0.685444 0.738391 0.333512 0.037 Uiso 1 1 calc R U
C27 C 0.5922(8) 0.8298(5) 0.3813(3) 0.046(2) Uani 1 1 d . .
H27 H 0.611601 0.828537 0.425908 0.056 Uiso 1 1 calc R U
C28 C 0.5225(8) 0.8850(5) 0.3719(3) 0.047(2) Uani 1 1 d . .
H28 H 0.496190 0.923240 0.409788 0.056 Uiso 1 1 calc R U
C29 C 0.4903(7) 0.8847(4) 0.3066(3) 0.0408(18) Uani 1 1 d . .
H29 H 0.439871 0.921368 0.299415 0.049 Uiso 1 1 calc R U
C30 C 0.5326(7) 0.8304(4) 0.2520(3) 0.0316(15) Uani 1 1 d . .
H30 H 0.511616 0.831239 0.207473 0.038 Uiso 1 1 calc R U
N31 N 0.1568(11) 0.9511(7) 0.5396(4) 0.112(4) Uani 1 1 d . U
C31 C 0.1979(15) 1.0382(7) 0.4491(6) 0.132(6) Uani 1 1 d . U
H31A H 0.208868 1.103637 0.470105 0.198 Uiso 1 1 calc R U
H31B H 0.127892 1.013871 0.413903 0.198 Uiso 1 1 calc R U
H31C H 0.274218 1.029605 0.428602 0.198 Uiso 1 1 calc R U
C32 C 0.1722(12) 0.9901(6) 0.5001(5) 0.083(4) Uani 1 1 d . U
H105 H 0.170(8) 0.491(5) 0.532(4) 0.04(2) Uiso 1 1 d . .
O101 O 0.2867(4) 0.6383(2) 0.48363(17) 0.0194(8) Uani 1 1 d . .
N101 N -0.0050(5) 0.7543(3) 0.6628(2) 0.0199(10) Uani 1 1 d . .
H101 H -0.067327 0.744464 0.696601 0.024 Uiso 1 1 calc R U
C101 C 0.3886(6) 0.6123(4) 0.4489(3) 0.0271(13) Uani 1 1 d . .
H10A H 0.439940 0.596115 0.479628 0.041 Uiso 1 1 calc R U
H10B H 0.439705 0.663707 0.434459 0.041 Uiso 1 1 calc R U
H10C H 0.355332 0.559442 0.409102 0.041 Uiso 1 1 calc R U
O102 O 0.0979(4) 0.6562(2) 0.55115(17) 0.0189(8) Uani 1 1 d . .
N102 N 0.0407(5) 0.6429(3) 0.40692(19) 0.0169(10) Uani 1 1 d . .
H102 H -0.018974 0.672995 0.433084 0.020 Uiso 1 1 calc R U
C102 C 0.3147(6) 0.7005(3) 0.5484(2) 0.0205(12) Uani 1 1 d . .
O103 O 0.2219(4) 0.3699(2) 0.29822(17) 0.0206(8) Uani 1 1 d . .
N103 N -0.2309(5) 0.7041(3) 0.5263(2) 0.0205(10) Uani 1 1 d . .
C103 C 0.4329(6) 0.7496(4) 0.5769(3) 0.0223(12) Uani 1 1 d . .
H103 H 0.504071 0.745973 0.552511 0.027 Uiso 1 1 calc R U
O104 O 0.0888(4) 0.4606(2) 0.38023(16) 0.0196(8) Uani 1 1 d . .
C104 C 0.4437(6) 0.8051(4) 0.6437(3) 0.0272(14) Uani 1 1 d . .
O105 O 0.1003(4) 0.4676(2) 0.50879(16) 0.0139(8) Uani 1 1 d . .
C105 C 0.3430(6) 0.8087(4) 0.6816(3) 0.0238(13) Uani 1 1 d . .
H10D H 0.354601 0.845332 0.727521 0.029 Uiso 1 1 calc R U
O106 O -0.2612(4) 0.6548(3) 0.56618(18) 0.0252(9) Uani 1 1 d . .
C106 C 0.2234(6) 0.7573(3) 0.6513(2) 0.0188(12) Uani 1 1 d . .
O107 O -0.1150(4) 0.7254(2) 0.51554(17) 0.0212(9) Uani 1 1 d . .
C107 C 0.2075(5) 0.7049(3) 0.5835(3) 0.0173(11) Uani 1 1 d . .
O108 O -0.3054(4) 0.7301(3) 0.4986(2) 0.0310(10) Uani 1 1 d . .
C108 C 0.1130(5) 0.7483(4) 0.6937(2) 0.0196(12) Uani 1 1 d . .
H10E H 0.095318 0.688643 0.703706 0.024 Uiso 1 1 calc R U
H10F H 0.136984 0.796911 0.737512 0.024 Uiso 1 1 calc R U
C109 C 0.0052(6) 0.8485(3) 0.6583(3) 0.0196(12) Uani 1 1 d . .
H10G H -0.075500 0.849246 0.638736 0.024 Uiso 1 1 calc R U
H10H H 0.069402 0.864321 0.627322 0.024 Uiso 1 1 calc R U
C110 C 0.0393(6) 0.9201(3) 0.7269(3) 0.0223(13) Uani 1 1 d . .
C111 C 0.1573(6) 0.9814(4) 0.7439(3) 0.0272(13) Uani 1 1 d . .
H111 H 0.217249 0.981475 0.711419 0.033 Uiso 1 1 calc R U
C112 C 0.1888(7) 1.0438(4) 0.8092(3) 0.0358(16) Uani 1 1 d . .
H112 H 0.269628 1.086084 0.820545 0.043 Uiso 1 1 calc R U
C113 C 0.1027(7) 1.0436(4) 0.8566(3) 0.0335(16) Uani 1 1 d . .
H113 H 0.124267 1.084575 0.901036 0.040 Uiso 1 1 calc R U
C114 C -0.0151(7) 0.9835(4) 0.8390(3) 0.0317(15) Uani 1 1 d . .
H114 H -0.075079 0.984205 0.871517 0.038 Uiso 1 1 calc R U
C115 C -0.0479(6) 0.9222(4) 0.7752(3) 0.0239(13) Uani 1 1 d . .
H115 H -0.129763 0.881319 0.764090 0.029 Uiso 1 1 calc R U
C116 C 0.3022(6) 0.3248(4) 0.2575(3) 0.0241(13) Uani 1 1 d . .
H11A H 0.253085 0.278000 0.217673 0.036 Uiso 1 1 calc R U
H11B H 0.341949 0.295676 0.284158 0.036 Uiso 1 1 calc R U
H11C H 0.366480 0.369739 0.242657 0.036 Uiso 1 1 calc R U
C117 C 0.1679(6) 0.4230(3) 0.2724(2) 0.0193(12) Uani 1 1 d . .
C118 C 0.1763(5) 0.4289(3) 0.2064(2) 0.0182(11) Uani 1 1 d . .
H118 H 0.220153 0.394465 0.175439 0.022 Uiso 1 1 calc R U
C119 C 0.1180(5) 0.4873(3) 0.1869(2) 0.0183(11) Uani 1 1 d . .
C120 C 0.0563(6) 0.5381(3) 0.2309(3) 0.0209(12) Uani 1 1 d . .
H120 H 0.021215 0.579316 0.217065 0.025 Uiso 1 1 calc R U
C121 C 0.0446(5) 0.5296(3) 0.2969(2) 0.0176(11) Uani 1 1 d . .
C122 C 0.0991(5) 0.4707(3) 0.3178(2) 0.0159(11) Uani 1 1 d . .
C123 C -0.0326(6) 0.5802(4) 0.3431(3) 0.0203(12) Uani 1 1 d . .
H12A H -0.066337 0.616159 0.319113 0.024 Uiso 1 1 calc R U
H12B H -0.104132 0.535340 0.354310 0.024 Uiso 1 1 calc R U
C124 C 0.1437(6) 0.7188(4) 0.3972(3) 0.0228(13) Uani 1 1 d . .
H12C H 0.210557 0.693538 0.376027 0.027 Uiso 1 1 calc R U
H12D H 0.178968 0.761925 0.442196 0.027 Uiso 1 1 calc R U
C125 C 0.1046(6) 0.7713(3) 0.3537(3) 0.0230(13) Uani 1 1 d . .
C126 C 0.1615(6) 0.7798(4) 0.2954(3) 0.0262(13) Uani 1 1 d . .
H126 H 0.226749 0.752382 0.282475 0.031 Uiso 1 1 calc R U
C127 C 0.1250(7) 0.8277(4) 0.2554(3) 0.0342(16) Uani 1 1 d . .
H127 H 0.166627 0.834110 0.216197 0.041 Uiso 1 1 calc R U
C128 C 0.0276(7) 0.8662(4) 0.2727(3) 0.0345(16) Uani 1 1 d . .
H128 H 0.001401 0.898188 0.245039 0.041 Uiso 1 1 calc R U
C129 C -0.0309(7) 0.8575(4) 0.3305(3) 0.0356(16) Uani 1 1 d . .
H129 H -0.097260 0.883890 0.342786 0.043 Uiso 1 1 calc R U
C130 C 0.0065(7) 0.8110(4) 0.3703(3) 0.0304(14) Uani 1 1 d . .
H130 H -0.034634 0.805565 0.409860 0.036 Uiso 1 1 calc R U
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'
Br Br -0.2901 2.4595 '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'
Ni Ni 0.3393 1.1124 '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'
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
O2 Ni1 O4 98.83(15) . 2_665
O2 Ni1 O5 78.29(16) . 2_665
O4 Ni1 O5 79.10(13) 2_665 2_665
O2 Ni1 N1 88.83(17) . .
O4 Ni1 N1 96.10(15) 2_665 .
O5 Ni1 N1 165.28(17) 2_665 .
O2 Ni1 O7 93.06(15) . .
O4 Ni1 O7 163.44(16) 2_665 .
O5 Ni1 O7 92.18(14) 2_665 .
N1 Ni1 O7 95.62(15) . .
O2 Ni1 O6 153.31(14) . .
O4 Ni1 O6 106.27(15) 2_665 .
O5 Ni1 O6 97.43(16) 2_665 .
N1 Ni1 O6 97.27(16) . .
O7 Ni1 O6 60.56(14) . .
C2 O1 C1 117.1(5) . .
C2 O1 Ni2 111.8(3) . .
C1 O1 Ni2 127.8(3) . .
C8 N1 C9 112.2(4) . .
C8 N1 Ni1 110.1(3) . .
C9 N1 Ni1 118.8(3) . .
C8 N1 H1 104.8 . .
C9 N1 H1 104.8 . .
Ni1 N1 H1 104.8 . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O2 Ni2 O4 170.28(16) . .
O2 Ni2 O5 91.85(14) . .
O4 Ni2 O5 81.49(13) . .
O2 Ni2 N2 95.24(15) . .
O4 Ni2 N2 92.25(15) . .
O5 Ni2 N2 170.19(18) . .
O2 Ni2 O5 78.05(15) . 2_665
O4 Ni2 O5 108.04(16) . 2_665
O5 Ni2 O5 83.78(16) . 2_665
N2 Ni2 O5 91.06(16) . 2_665
O2 Ni2 O1 74.21(14) . .
O4 Ni2 O1 98.95(15) . .
O5 Ni2 O1 93.00(15) . .
N2 Ni2 O1 95.44(16) . .
O5 Ni2 O1 151.95(14) 2_665 .
C7 O2 Ni1 132.2(3) . .
C7 O2 Ni2 121.6(3) . .
Ni1 O2 Ni2 105.08(18) . .
C24 N2 C23 112.3(4) . .
C24 N2 Ni2 119.4(4) . .
C23 N2 Ni2 108.1(3) . .
C24 N2 H2 105.3 . .
C23 N2 H2 105.3 . .
Ni2 N2 H2 105.3 . .
C3 C2 O1 125.1(5) . .
C3 C2 C7 122.7(5) . .
O1 C2 C7 112.2(5) . .
O102 Ni3 O104 97.14(16) . 2_566
O102 Ni3 O105 78.49(15) . 2_566
O104 Ni3 O105 78.72(13) 2_566 2_566
O102 Ni3 N101 88.58(17) . .
O104 Ni3 N101 98.25(15) 2_566 .
O105 Ni3 N101 166.16(18) 2_566 .
O102 Ni3 O106 154.44(15) . .
O104 Ni3 O106 105.78(16) 2_566 .
O105 Ni3 O106 94.82(15) 2_566 .
N101 Ni3 O106 98.99(16) . .
O102 Ni3 O107 94.85(16) . .
O104 Ni3 O107 162.22(16) 2_566 .
O105 Ni3 O107 90.91(13) 2_566 .
N101 Ni3 O107 95.12(15) . .
O106 Ni3 O107 60.33(15) . .
C17 O3 C16 117.8(4) . .
O8 N3 O6 121.7(5) . .
O8 N3 O7 122.2(4) . .
O6 N3 O7 116.1(4) . .
C2 C3 C4 116.3(5) . .
C2 C3 H3 121.8 . .
C4 C3 H3 121.8 . .
O102 Ni4 O104 170.67(15) . .
O102 Ni4 O105 92.27(14) . .
O104 Ni4 O105 80.81(13) . .
O102 Ni4 N102 94.22(15) . .
O104 Ni4 N102 93.37(14) . .
O105 Ni4 N102 170.96(17) . .
O102 Ni4 O105 78.14(15) . 2_566
O104 Ni4 O105 107.22(15) . 2_566
O105 Ni4 O105 84.70(15) . 2_566
N102 Ni4 O105 90.49(17) . 2_566
O102 Ni4 O101 74.71(14) . .
O104 Ni4 O101 99.27(15) . .
O105 Ni4 O101 92.97(15) . .
N102 Ni4 O101 94.79(17) . .
O105 Ni4 O101 152.63(13) 2_566 .
C22 O4 Ni2 124.9(3) . .
C22 O4 Ni1 135.8(3) . 2_665
Ni2 O4 Ni1 99.06(14) . 2_665
C5 C4 C3 122.8(6) . .
C5 C4 Br1 119.2(4) . .
C3 C4 Br1 118.0(4) . .
Ni2 O5 Ni1 98.49(15) . 2_665
Ni2 O5 Ni2 96.23(16) . 2_665
Ni1 O5 Ni2 97.85(18) 2_665 2_665
Ni2 O5 H5 105(6) . .
Ni1 O5 H5 108(6) 2_665 .
Ni2 O5 H5 143(6) 2_665 .
C4 C5 C6 120.2(5) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
N3 O6 Ni1 91.4(3) . .
C5 C6 C7 119.4(5) . .
C5 C6 C8 120.7(5) . .
C7 C6 C8 119.5(5) . .
N3 O7 Ni1 91.9(3) . .
O2 C7 C6 123.5(5) . .
O2 C7 C2 118.1(5) . .
C6 C7 C2 118.3(5) . .
N1 C8 C6 116.3(4) . .
N1 C8 H8A 108.2 . .
C6 C8 H8A 108.2 . .
N1 C8 H8B 108.2 . .
C6 C8 H8B 108.2 . .
H8A C8 H8B 107.4 . .
N1 C9 C10 113.2(4) . .
N1 C9 H9A 108.9 . .
C10 C9 H9A 108.9 . .
N1 C9 H9B 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.8 . .
C11 C10 C15 118.3(5) . .
C11 C10 C9 122.3(5) . .
C15 C10 C9 119.3(6) . .
C10 C11 C12 122.1(6) . .
C10 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C13 C12 C11 119.5(7) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C12 C13 C14 119.2(6) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C15 C14 C13 120.9(6) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C10 120.0(6) . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
O3 C16 H16A 109.5 . .
O3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O3 C17 C18 124.3(5) . .
O3 C17 C22 114.0(4) . .
C18 C17 C22 121.7(5) . .
C19 C18 C17 118.1(5) . .
C19 C18 H18 121.0 . .
C17 C18 H18 121.0 . .
C20 C19 C18 122.2(5) . .
C20 C19 Br2 118.6(4) . .
C18 C19 Br2 119.2(4) . .
C19 C20 C21 119.4(5) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C22 C21 C20 120.4(5) . .
C22 C21 C23 120.3(4) . .
C20 C21 C23 119.2(5) . .
O4 C22 C21 122.0(4) . .
O4 C22 C17 119.9(4) . .
C21 C22 C17 118.1(4) . .
N2 C23 C21 111.6(5) . .
N2 C23 H23A 109.3 . .
C21 C23 H23A 109.3 . .
N2 C23 H23B 109.3 . .
C21 C23 H23B 109.3 . .
H23A C23 H23B 108.0 . .
N2 C24 C25 114.3(5) . .
N2 C24 H24A 108.7 . .
C25 C24 H24A 108.7 . .
N2 C24 H24B 108.7 . .
C25 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
C30 C25 C26 118.6(5) . .
C30 C25 C24 120.6(5) . .
C26 C25 C24 120.7(5) . .
C25 C26 C27 119.4(6) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C28 C27 C26 121.1(6) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C27 C28 C29 119.6(6) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C30 C29 C28 119.3(6) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C25 C30 C29 121.9(6) . .
C25 C30 H30 119.0 . .
C29 C30 H30 119.0 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N31 C32 C31 176.9(17) . .
C102 O101 C101 117.7(4) . .
C102 O101 Ni4 111.8(3) . .
C101 O101 Ni4 127.7(3) . .
C109 N101 C108 112.3(4) . .
C109 N101 Ni3 118.1(3) . .
C108 N101 Ni3 110.8(3) . .
C109 N101 H101 104.7 . .
C108 N101 H101 104.7 . .
Ni3 N101 H101 104.7 . .
O101 C101 H10A 109.5 . .
O101 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
O101 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C107 O102 Ni4 121.7(3) . .
C107 O102 Ni3 133.0(3) . .
Ni4 O102 Ni3 104.93(17) . .
C124 N102 C123 114.3(4) . .
C124 N102 Ni4 118.1(3) . .
C123 N102 Ni4 107.6(3) . .
C124 N102 H102 105.2 . .
C123 N102 H102 105.2 . .
Ni4 N102 H102 105.2 . .
C103 C102 O101 124.5(5) . .
C103 C102 C107 122.7(5) . .
O101 C102 C107 112.7(5) . .
C117 O103 C116 118.4(4) . .
O108 N103 O106 123.6(5) . .
O108 N103 O107 120.6(5) . .
O106 N103 O107 115.8(4) . .
C102 C103 C104 116.7(5) . .
C102 C103 H103 121.6 . .
C104 C103 H103 121.6 . .
C122 O104 Ni4 123.8(3) . .
C122 O104 Ni3 136.5(3) . 2_566
Ni4 O104 Ni3 99.67(15) . 2_566
C105 C104 C103 123.1(6) . .
C105 C104 Br3 118.8(4) . .
C103 C104 Br3 118.1(5) . .
Ni4 O105 Ni3 99.16(14) . 2_566
Ni4 O105 Ni4 95.30(15) . 2_566
Ni3 O105 Ni4 97.64(16) 2_566 2_566
Ni4 O105 H105 105(5) . .
Ni3 O105 H105 121(5) 2_566 .
Ni4 O105 H105 132(5) 2_566 .
C104 C105 C106 118.8(5) . .
C104 C105 H10D 120.6 . .
C106 C105 H10D 120.6 . .
N103 O106 Ni3 92.1(3) . .
C107 C106 C105 120.0(5) . .
C107 C106 C108 119.2(5) . .
C105 C106 C108 120.3(4) . .
N103 O107 Ni3 91.6(3) . .
O102 C107 C106 123.5(5) . .
O102 C107 C102 118.0(4) . .
C106 C107 C102 118.4(5) . .
N101 C108 C106 116.0(4) . .
N101 C108 H10E 108.3 . .
C106 C108 H10E 108.3 . .
N101 C108 H10F 108.3 . .
C106 C108 H10F 108.3 . .
H10E C108 H10F 107.4 . .
N101 C109 C110 112.3(4) . .
N101 C109 H10G 109.1 . .
C110 C109 H10G 109.1 . .
N101 C109 H10H 109.1 . .
C110 C109 H10H 109.1 . .
H10G C109 H10H 107.9 . .
C111 C110 C115 118.8(5) . .
C111 C110 C109 121.4(5) . .
C115 C110 C109 119.7(6) . .
C110 C111 C112 120.3(6) . .
C110 C111 H111 119.9 . .
C112 C111 H111 119.9 . .
C113 C112 C111 120.1(7) . .
C113 C112 H112 120.0 . .
C111 C112 H112 120.0 . .
C112 C113 C114 119.4(5) . .
C112 C113 H113 120.3 . .
C114 C113 H113 120.3 . .
C113 C114 C115 121.3(6) . .
C113 C114 H114 119.3 . .
C115 C114 H114 119.3 . .
C114 C115 C110 120.0(6) . .
C114 C115 H115 120.0 . .
C110 C115 H115 120.0 . .
O103 C116 H11A 109.5 . .
O103 C116 H11B 109.5 . .
H11A C116 H11B 109.5 . .
O103 C116 H11C 109.5 . .
H11A C116 H11C 109.5 . .
H11B C116 H11C 109.5 . .
O103 C117 C118 123.9(5) . .
O103 C117 C122 114.6(4) . .
C118 C117 C122 121.5(5) . .
C117 C118 C119 118.0(5) . .
C117 C118 H118 121.0 . .
C119 C118 H118 121.0 . .
C120 C119 C118 121.7(5) . .
C120 C119 Br4 119.0(4) . .
C118 C119 Br4 119.3(4) . .
C119 C120 C121 120.0(5) . .
C119 C120 H120 120.0 . .
C121 C120 H120 120.0 . .
C122 C121 C120 119.9(5) . .
C122 C121 C123 120.6(5) . .
C120 C121 C123 119.4(5) . .
O104 C122 C121 121.4(5) . .
O104 C122 C117 119.9(4) . .
C121 C122 C117 118.7(4) . .
N102 C123 C121 112.1(5) . .
N102 C123 H12A 109.2 . .
C121 C123 H12A 109.2 . .
N102 C123 H12B 109.2 . .
C121 C123 H12B 109.2 . .
H12A C123 H12B 107.9 . .
N102 C124 C125 113.9(5) . .
N102 C124 H12C 108.8 . .
C125 C124 H12C 108.8 . .
N102 C124 H12D 108.8 . .
C125 C124 H12D 108.8 . .
H12C C124 H12D 107.7 . .
C126 C125 C130 117.7(5) . .
C126 C125 C124 121.4(5) . .
C130 C125 C124 120.9(5) . .
C125 C126 C127 121.2(6) . .
C125 C126 H126 119.4 . .
C127 C126 H126 119.4 . .
C126 C127 C128 120.1(6) . .
C126 C127 H127 119.9 . .
C128 C127 H127 119.9 . .
C129 C128 C127 119.2(5) . .
C129 C128 H128 120.4 . .
C127 C128 H128 120.4 . .
C130 C129 C128 120.4(6) . .
C130 C129 H129 119.8 . .
C128 C129 H129 119.8 . .
C129 C130 C125 121.2(6) . .
C129 C130 H130 119.4 . .
C125 C130 H130 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C4 1.908(6) .
Ni1 O2 1.974(4) .
Ni1 O4 2.067(3) 2_665
Ni1 O5 2.076(4) 2_665
Ni1 N1 2.098(4) .
Ni1 O7 2.135(3) .
Ni1 O6 2.148(4) .
O1 C2 1.397(6) .
O1 C1 1.443(7) .
O1 Ni2 2.269(4) .
N1 C8 1.474(7) .
N1 C9 1.488(6) .
N1 H1 1.0000 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
Br2 C19 1.905(5) .
Ni2 O2 1.977(3) .
Ni2 O4 2.017(3) .
Ni2 O5 2.025(3) .
Ni2 N2 2.076(4) .
Ni2 O5 2.084(4) 2_665
O2 C7 1.318(7) .
N2 C24 1.480(7) .
N2 C23 1.487(7) .
N2 H2 1.0000 .
C2 C3 1.372(8) .
C2 C7 1.419(8) .
Br3 C104 1.920(6) .
Ni3 O102 1.974(4) .
Ni3 O104 2.059(3) 2_566
Ni3 O105 2.070(3) 2_566
Ni3 N101 2.090(4) .
Ni3 O106 2.151(4) .
Ni3 O107 2.152(3) .
O3 C17 1.372(6) .
O3 C16 1.436(6) .
N3 O8 1.226(6) .
N3 O6 1.272(5) .
N3 O7 1.274(6) .
C3 C4 1.402(8) .
C3 H3 0.9500 .
Br4 C119 1.901(5) .
Ni4 O102 1.972(3) .
Ni4 O104 2.018(3) .
Ni4 O105 2.022(3) .
Ni4 N102 2.082(4) .
Ni4 O105 2.087(4) 2_566
Ni4 O101 2.251(4) .
O4 C22 1.327(6) .
C4 C5 1.374(8) .
O5 H5 0.82(9) .
C5 C6 1.382(8) .
C5 H5A 0.9500 .
C6 C7 1.401(7) .
C6 C8 1.515(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.500(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.369(9) .
C10 C15 1.391(8) .
C11 C12 1.393(8) .
C11 H11 0.9500 .
C12 C13 1.371(9) .
C12 H12 0.9500 .
C13 C14 1.390(10) .
C13 H13 0.9500 .
C14 C15 1.387(9) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.386(7) .
C17 C22 1.413(7) .
C18 C19 1.384(7) .
C18 H18 0.9500 .
C19 C20 1.378(7) .
C20 C21 1.397(7) .
C20 H20 0.9500 .
C21 C22 1.397(7) .
C21 C23 1.513(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.514(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C30 1.373(8) .
C25 C26 1.398(8) .
C26 C27 1.399(9) .
C26 H26 0.9500 .
C27 C28 1.368(10) .
C27 H27 0.9500 .
C28 C29 1.387(10) .
C28 H28 0.9500 .
C29 C30 1.386(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
N31 C32 1.139(12) .
C31 C32 1.445(13) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
O101 C102 1.397(6) .
O101 C101 1.442(7) .
N101 C109 1.493(6) .
N101 C108 1.498(7) .
N101 H101 1.0000 .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
O102 C107 1.317(7) .
N102 C124 1.481(7) .
N102 C123 1.487(6) .
N102 H102 1.0000 .
C102 C103 1.370(8) .
C102 C107 1.411(8) .
O103 C117 1.369(6) .
O103 C116 1.431(6) .
N103 O108 1.225(6) .
N103 O106 1.269(6) .
N103 O107 1.284(6) .
C103 C104 1.397(7) .
C103 H103 0.9500 .
O104 C122 1.340(6) .
C104 C105 1.379(9) .
O105 H105 0.84(8) .
C105 C106 1.399(8) .
C105 H10D 0.9500 .
C106 C107 1.395(7) .
C106 C108 1.515(8) .
C108 H10E 0.9900 .
C108 H10F 0.9900 .
C109 C110 1.517(7) .
C109 H10G 0.9900 .
C109 H10H 0.9900 .
C110 C111 1.385(9) .
C110 C115 1.397(8) .
C111 C112 1.407(8) .
C111 H111 0.9500 .
C112 C113 1.374(10) .
C112 H112 0.9500 .
C113 C114 1.376(10) .
C113 H113 0.9500 .
C114 C115 1.379(8) .
C114 H114 0.9500 .
C115 H115 0.9500 .
C116 H11A 0.9800 .
C116 H11B 0.9800 .
C116 H11C 0.9800 .
C117 C118 1.389(7) .
C117 C122 1.404(7) .
C118 C119 1.404(7) .
C118 H118 0.9500 .
C119 C120 1.362(7) .
C120 C121 1.405(7) .
C120 H120 0.9500 .
C121 C122 1.398(7) .
C121 C123 1.503(7) .
C123 H12A 0.9900 .
C123 H12B 0.9900 .
C124 C125 1.512(7) .
C124 H12C 0.9900 .
C124 H12D 0.9900 .
C125 C126 1.384(8) .
C125 C130 1.406(9) .
C126 C127 1.389(8) .
C126 H126 0.9500 .
C127 C128 1.390(10) .
C127 H127 0.9500 .
C128 C129 1.384(9) .
C128 H128 0.9500 .
C129 C130 1.373(8) .
C129 H129 0.9500 .
C130 H130 0.9500 .
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
_geom_torsion_site_symmetry_1
C1 O1 C2 C3 -10.0(7) .
Ni2 O1 C2 C3 -171.2(4) .
C1 O1 C2 C7 168.3(4) .
Ni2 O1 C2 C7 7.1(5) .
O1 C2 C3 C4 177.5(4) .
C7 C2 C3 C4 -0.7(7) .
C2 C3 C4 C5 -2.8(7) .
C2 C3 C4 Br1 177.8(3) .
C3 C4 C5 C6 2.1(8) .
Br1 C4 C5 C6 -178.5(4) .
O8 N3 O6 Ni1 -179.9(4) .
O7 N3 O6 Ni1 1.9(4) .
C4 C5 C6 C7 2.2(7) .
C4 C5 C6 C8 -170.7(4) .
O8 N3 O7 Ni1 179.9(4) .
O6 N3 O7 Ni1 -1.9(4) .
Ni1 O2 C7 C6 -3.5(7) .
Ni2 O2 C7 C6 162.1(4) .
Ni1 O2 C7 C2 179.8(3) .
Ni2 O2 C7 C2 -14.6(5) .
C5 C6 C7 O2 177.9(4) .
C8 C6 C7 O2 -9.1(7) .
C5 C6 C7 C2 -5.4(7) .
C8 C6 C7 C2 167.6(4) .
C3 C2 C7 O2 -178.4(4) .
O1 C2 C7 O2 3.3(6) .
C3 C2 C7 C6 4.8(7) .
O1 C2 C7 C6 -173.6(4) .
C9 N1 C8 C6 68.7(5) .
Ni1 N1 C8 C6 -66.0(5) .
C5 C6 C8 N1 -138.2(5) .
C7 C6 C8 N1 48.9(6) .
C8 N1 C9 C10 59.3(6) .
Ni1 N1 C9 C10 -170.3(4) .
N1 C9 C10 C11 -100.0(6) .
N1 C9 C10 C15 77.0(6) .
C15 C10 C11 C12 0.3(8) .
C9 C10 C11 C12 177.3(5) .
C10 C11 C12 C13 0.2(9) .
C11 C12 C13 C14 -0.9(8) .
C12 C13 C14 C15 1.1(8) .
C13 C14 C15 C10 -0.6(8) .
C11 C10 C15 C14 -0.1(7) .
C9 C10 C15 C14 -177.2(5) .
C16 O3 C17 C18 -4.7(8) .
C16 O3 C17 C22 176.9(5) .
O3 C17 C18 C19 178.4(5) .
C22 C17 C18 C19 -3.3(9) .
C17 C18 C19 C20 1.0(9) .
C17 C18 C19 Br2 178.4(4) .
C18 C19 C20 C21 0.4(9) .
Br2 C19 C20 C21 -177.0(4) .
C19 C20 C21 C22 0.5(8) .
C19 C20 C21 C23 177.4(5) .
Ni2 O4 C22 C21 32.9(7) .
Ni1 O4 C22 C21 -140.3(4) 2_665
Ni2 O4 C22 C17 -147.2(4) .
Ni1 O4 C22 C17 39.6(8) 2_665
C20 C21 C22 O4 177.2(5) .
C23 C21 C22 O4 0.4(8) .
C20 C21 C22 C17 -2.6(8) .
C23 C21 C22 C17 -179.5(5) .
O3 C17 C22 O4 2.7(7) .
C18 C17 C22 O4 -175.8(5) .
O3 C17 C22 C21 -177.4(5) .
C18 C17 C22 C21 4.1(8) .
C24 N2 C23 C21 -63.6(5) .
Ni2 N2 C23 C21 70.2(4) .
C22 C21 C23 N2 -58.2(6) .
C20 C21 C23 N2 124.9(5) .
C23 N2 C24 C25 -58.8(6) .
Ni2 N2 C24 C25 173.2(3) .
N2 C24 C25 C30 -64.8(7) .
N2 C24 C25 C26 114.5(6) .
C30 C25 C26 C27 0.8(10) .
C24 C25 C26 C27 -178.6(6) .
C25 C26 C27 C28 -1.6(11) .
C26 C27 C28 C29 2.2(13) .
C27 C28 C29 C30 -1.9(12) .
C26 C25 C30 C29 -0.6(10) .
C24 C25 C30 C29 178.8(6) .
C28 C29 C30 C25 1.1(11) .
C101 O101 C102 C103 10.9(7) .
Ni4 O101 C102 C103 173.3(4) .
C101 O101 C102 C107 -166.3(4) .
Ni4 O101 C102 C107 -3.9(5) .
O101 C102 C103 C104 -176.7(5) .
C107 C102 C103 C104 0.2(8) .
C102 C103 C104 C105 3.1(8) .
C102 C103 C104 Br3 -179.1(4) .
C103 C104 C105 C106 -2.7(8) .
Br3 C104 C105 C106 179.5(4) .
O108 N103 O106 Ni3 176.0(4) .
O107 N103 O106 Ni3 -3.4(4) .
C104 C105 C106 C107 -1.0(8) .
C104 C105 C106 C108 171.0(5) .
O108 N103 O107 Ni3 -176.0(4) .
O106 N103 O107 Ni3 3.4(4) .
Ni4 O102 C107 C106 -165.7(4) .
Ni3 O102 C107 C106 5.7(7) .
Ni4 O102 C107 C102 11.6(6) .
Ni3 O102 C107 C102 -177.0(3) .
C105 C106 C107 O102 -178.7(5) .
C108 C106 C107 O102 9.3(7) .
C105 C106 C107 C102 4.0(7) .
C108 C106 C107 C102 -168.0(5) .
C103 C102 C107 O102 178.8(5) .
O101 C102 C107 O102 -3.9(6) .
C103 C102 C107 C106 -3.7(8) .
O101 C102 C107 C106 173.5(4) .
C109 N101 C108 C106 -69.2(5) .
Ni3 N101 C108 C106 65.3(5) .
C107 C106 C108 N101 -49.1(6) .
C105 C106 C108 N101 138.9(5) .
C108 N101 C109 C110 -57.4(6) .
Ni3 N101 C109 C110 171.8(4) .
N101 C109 C110 C111 106.8(6) .
N101 C109 C110 C115 -70.5(7) .
C115 C110 C111 C112 0.9(8) .
C109 C110 C111 C112 -176.4(5) .
C110 C111 C112 C113 0.5(9) .
C111 C112 C113 C114 -1.5(9) .
C112 C113 C114 C115 1.2(9) .
C113 C114 C115 C110 0.1(9) .
C111 C110 C115 C114 -1.2(8) .
C109 C110 C115 C114 176.2(5) .
C116 O103 C117 C118 6.5(8) .
C116 O103 C117 C122 -174.9(5) .
O103 C117 C118 C119 -179.0(5) .
C122 C117 C118 C119 2.6(8) .
C117 C118 C119 C120 1.0(8) .
C117 C118 C119 Br4 -178.9(4) .
C118 C119 C120 C121 -3.1(9) .
Br4 C119 C120 C121 176.9(4) .
C119 C120 C121 C122 1.6(8) .
C119 C120 C121 C123 -174.9(5) .
Ni4 O104 C122 C121 -33.4(7) .
Ni3 O104 C122 C121 146.2(4) 2_566
Ni4 O104 C122 C117 145.2(4) .
Ni3 O104 C122 C117 -35.2(8) 2_566
C120 C121 C122 O104 -179.5(5) .
C123 C121 C122 O104 -3.0(8) .
C120 C121 C122 C117 1.8(8) .
C123 C121 C122 C117 178.4(5) .
O103 C117 C122 O104 -1.2(7) .
C118 C117 C122 O104 177.3(5) .
O103 C117 C122 C121 177.4(5) .
C118 C117 C122 C121 -4.0(8) .
C124 N102 C123 C121 64.4(6) .
Ni4 N102 C123 C121 -68.9(5) .
C122 C121 C123 N102 61.4(7) .
C120 C121 C123 N102 -122.1(5) .
C123 N102 C124 C125 50.1(6) .
Ni4 N102 C124 C125 178.2(3) .
N102 C124 C125 C126 -122.7(6) .
N102 C124 C125 C130 55.5(7) .
C130 C125 C126 C127 1.4(9) .
C124 C125 C126 C127 179.7(5) .
C125 C126 C127 C128 -1.6(9) .
C126 C127 C128 C129 1.0(10) .
C127 C128 C129 C130 -0.3(10) .
C128 C129 C130 C125 0.1(10) .
C126 C125 C130 C129 -0.7(9) .
C124 C125 C130 C129 -179.0(6) .
