#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:22:14 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/72/4347206.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_4347206
loop_
_publ_author_name
'Hyun, Sung-min'
'Lee, Jae Hwa'
'Jung, Gwan Yeong'
'Kim, Yun Kyeong'
'Kim, Tae Kyung'
'Jeoung, Sungeun'
'Kwak, Sang Kyu'
'Moon, Dohyun'
'Moon, Hoi Ri'
_publ_section_title
;
 Exploration of Gate-Opening and Breathing Phenomena in a Tailored
 Flexible Metal-Organic Framework.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1920
_journal_page_last               1925
_journal_paper_doi               10.1021/acs.inorgchem.5b02874
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C44 H74 N12 Ni2 O8'
_chemical_formula_sum            'C44 H74 N12 Ni2 O8'
_chemical_formula_weight         1016.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                112.32(3)
_cell_angle_beta                 101.56(3)
_cell_angle_gamma                100.54(3)
_cell_formula_units_Z            2
_cell_length_a                   21.820(4)
_cell_length_b                   9.1860(18)
_cell_length_c                   16.167(3)
_cell_measurement_reflns_used    33795
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      33.75
_cell_measurement_theta_min      0.46
_cell_volume                     2814.4(14)
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_collection
'PAL ADSC Quantum-210 ADX Program (Arvai & Nielsen, 1983)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Putz, Brandenburg, 2007)'
_computing_publication_material  'WinGX, enCifer 1.5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79999
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12377
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.605
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'HKL3000sm Scalepack(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         6364
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1914P)²+0.1403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4603
_reflns_number_total             6364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02874_si_003.cif
_cod_data_source_block           pflexMOF_sq
_cod_original_cell_volume        2814.2(12)
_cod_database_code               4347206
_shelx_shelxl_version_number     2014/7
_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   0.980
_shelx_estimated_absorpt_t_max   0.990
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.0000 0.5000 0.0000 0.0783(4) Uani 1 2 d S . P . .
N2A N 0.0379(3) 0.5787(9) -0.0870(4) 0.0906(17) Uani 1 1 d . . . . .
H2A H 0.0864 0.6083 -0.0613 0.109 Uiso 1 1 calc R U . . .
N1A N 0.0152(3) 0.7332(8) 0.1000(4) 0.0905(18) Uani 1 1 d . . . . .
H1A H 0.0618 0.7705 0.1389 0.109 Uiso 1 1 calc R U . . .
N3A N 0.0433(3) 0.8600(9) -0.0020(6) 0.104(2) Uani 1 1 d . . . . .
C4A C 0.0195(4) 0.4317(13) -0.1769(6) 0.111(3) Uani 1 1 d . . . . .
H4A1 H 0.0487 0.4495 -0.2141 0.133 Uiso 1 1 calc R U . . .
H4A2 H -0.0258 0.4135 -0.2130 0.133 Uiso 1 1 calc R U . . .
C3A C 0.0236(4) 0.7244(12) -0.0895(6) 0.102(2) Uani 1 1 d . . . . .
H3A1 H 0.0454 0.7544 -0.1313 0.123 Uiso 1 1 calc R U . . .
H3A2 H -0.0240 0.6990 -0.1170 0.123 Uiso 1 1 calc R U . . .
C2A C 0.0070(4) 0.8552(12) 0.0640(6) 0.109(3) Uani 1 1 d . . . . .
H2A1 H -0.0400 0.8315 0.0328 0.131 Uiso 1 1 calc R U . . .
H2A2 H 0.0211 0.9652 0.1176 0.131 Uiso 1 1 calc R U . . .
C1A C -0.0246(3) 0.7167(12) 0.1616(6) 0.104(3) Uani 1 1 d . . . . .
H1A1 H -0.0707 0.7049 0.1320 0.125 Uiso 1 1 calc R U . . .
H1A2 H -0.0085 0.8157 0.2222 0.125 Uiso 1 1 calc R U . . .
C5A1 C 0.1149(4) 0.9280(14) 0.0418(8) 0.132(3) Uani 0.887(16) 1 d . . P A 1
H5A1 H 0.1270 0.8872 0.0895 0.159 Uiso 0.887(16) 1 calc R U P A 1
H5A2 H 0.1358 0.8804 -0.0071 0.159 Uiso 0.887(16) 1 calc R U P A 1
C6A1 C 0.1422(8) 1.0942(19) 0.084(2) 0.283(16) Uani 0.887(16) 1 d . . P A 1
H6A1 H 0.1267 1.1412 0.1388 0.340 Uiso 0.887(16) 1 calc R U P A 1
H6A2 H 0.1254 1.1381 0.0392 0.340 Uiso 0.887(16) 1 calc R U P A 1
C7A1 C 0.2142(5) 1.1546(15) 0.1145(13) 0.185(8) Uani 0.887(16) 1 d . . P A 1
H7A1 H 0.2298 1.1430 0.0602 0.277 Uiso 0.887(16) 1 calc R U P A 1
H7A2 H 0.2323 1.0904 0.1443 0.277 Uiso 0.887(16) 1 calc R U P A 1
H7A3 H 0.2282 1.2706 0.1595 0.277 Uiso 0.887(16) 1 calc R U P A 1
C5A2 C 0.1149(4) 0.9280(14) 0.0418(8) 0.132(3) Uani 0.113(16) 1 d D . P A 2
H5A3 H 0.1301 0.8287 0.0293 0.159 Uiso 0.113(16) 1 calc R U P A 2
H5A4 H 0.1195 0.9762 0.1097 0.159 Uiso 0.113(16) 1 calc R U P A 2
C6A2 C 0.170(4) 1.048(15) 0.034(9) 0.198(12) Uani 0.113(16) 1 d D U P A 2
H6A3 H 0.1815 1.1463 0.0943 0.238 Uiso 0.113(16) 1 calc R U P A 2
H6A4 H 0.2066 0.9992 0.0395 0.238 Uiso 0.113(16) 1 calc R U P A 2
C7A2 C 0.183(4) 1.125(10) -0.033(6) 0.13(2) Uani 0.113(16) 1 d D U P A 2
H7A4 H 0.2175 1.0905 -0.0581 0.197 Uiso 0.113(16) 1 calc R U P A 2
H7A5 H 0.1957 1.2453 0.0011 0.197 Uiso 0.113(16) 1 calc R U P A 2
H7A6 H 0.1427 1.0892 -0.0847 0.197 Uiso 0.113(16) 1 calc R U P A 2
Ni2B Ni 0.5000 0.5000 0.0000 0.0735(4) Uani 1 2 d S . P . .
N2B N 0.5397(2) 0.4389(7) 0.1043(4) 0.0782(15) Uani 1 1 d . . . . .
H2B H 0.5162 0.4722 0.1525 0.094 Uiso 1 1 calc R U . . .
N1B N 0.5549(2) 0.7410(7) 0.0713(4) 0.0809(15) Uani 1 1 d . . . . .
H1B H 0.5335 0.7973 0.1185 0.097 Uiso 1 1 calc R U . . .
N3B N 0.6231(2) 0.6972(8) 0.1894(4) 0.0833(16) Uani 1 1 d . . . . .
C4B C 0.5221(3) 0.2605(9) 0.0610(5) 0.0848(19) Uani 1 1 d . . . . .
H4B1 H 0.5273 0.2208 0.1103 0.102 Uiso 1 1 calc R U . . .
H4B2 H 0.5517 0.2234 0.0235 0.102 Uiso 1 1 calc R U . . .
C3B C 0.6097(3) 0.5214(10) 0.1523(5) 0.084(2) Uani 1 1 d . . . . .
H3B1 H 0.6239 0.4909 0.2040 0.101 Uiso 1 1 calc R U . . .
H3B2 H 0.6349 0.4840 0.1077 0.101 Uiso 1 1 calc R U . . .
C2B C 0.6222(3) 0.7686(9) 0.1222(5) 0.0848(19) Uani 1 1 d . . . . .
H2B1 H 0.6445 0.8880 0.1558 0.102 Uiso 1 1 calc R U . . .
H2B2 H 0.6457 0.7174 0.0778 0.102 Uiso 1 1 calc R U . . .
C1B C 0.5481(3) 0.8115(10) 0.0019(5) 0.090(2) Uani 1 1 d . . . . .
H1B1 H 0.5784 0.7835 -0.0360 0.108 Uiso 1 1 calc R U . . .
H1B2 H 0.5588 0.9326 0.0346 0.108 Uiso 1 1 calc R U . . .
C5B C 0.6817(3) 0.7857(11) 0.2726(5) 0.099(2) Uani 1 1 d . . . . .
H5B1 H 0.6748 0.7494 0.3212 0.118 Uiso 1 1 calc R U . . .
H5B2 H 0.6853 0.9045 0.2979 0.118 Uiso 1 1 calc R U . . .
C6B C 0.7457(3) 0.7627(12) 0.2558(6) 0.115(3) Uani 1 1 d . . . . .
H6B1 H 0.7426 0.6442 0.2292 0.139 Uiso 1 1 calc R U . . .
H6B2 H 0.7545 0.8042 0.2098 0.139 Uiso 1 1 calc R U . . .
C7B C 0.8008(5) 0.8524(14) 0.3452(9) 0.162(5) Uani 1 1 d . . . . .
H7B1 H 0.8409 0.8268 0.3337 0.243 Uiso 1 1 calc R U . . .
H7B2 H 0.7905 0.8181 0.3924 0.243 Uiso 1 1 calc R U . . .
H7B3 H 0.8072 0.9709 0.3677 0.243 Uiso 1 1 calc R U . . .
Ni3C Ni 0.5000 1.0000 0.5000 0.0710(4) Uani 1 2 d S . P . .
N2C N 0.4810(2) 1.1756(7) 0.4570(4) 0.0777(15) Uani 1 1 d . . . . .
H2C H 0.4348 1.1320 0.4159 0.093 Uiso 1 1 calc R U . . .
N1C N 0.5149(2) 0.8560(7) 0.3767(4) 0.0771(15) Uani 1 1 d . . . . .
H1C H 0.4712 0.7877 0.3306 0.092 Uiso 1 1 calc R U . . .
N3C N 0.5186(2) 1.0676(8) 0.3189(4) 0.0837(16) Uani 1 1 d . . . . .
C4C C 0.4841(3) 1.3178(9) 0.5418(5) 0.087(2) Uani 1 1 d . . . . .
H4C1 H 0.4615 1.3909 0.5246 0.104 Uiso 1 1 calc R U . . .
H4C2 H 0.5302 1.3811 0.5775 0.104 Uiso 1 1 calc R U . . .
C3C C 0.5223(3) 1.2107(9) 0.4011(5) 0.0825(19) Uani 1 1 d . . . . .
H3C1 H 0.5091 1.2927 0.3812 0.099 Uiso 1 1 calc R U . . .
H3C2 H 0.5682 1.2600 0.4412 0.099 Uiso 1 1 calc R U . . .
C2C C 0.5490(3) 0.9505(10) 0.3356(5) 0.084(2) Uani 1 1 d . . . . .
H2C1 H 0.5940 1.0099 0.3778 0.101 Uiso 1 1 calc R U . . .
H2C2 H 0.5522 0.8728 0.2753 0.101 Uiso 1 1 calc R U . . .
C1C C 0.5492(3) 0.7452(9) 0.3975(5) 0.0819(19) Uani 1 1 d . . . . .
H1C1 H 0.5958 0.8045 0.4318 0.098 Uiso 1 1 calc R U . . .
H1C2 H 0.5465 0.6520 0.3387 0.098 Uiso 1 1 calc R U . . .
C5C C 0.4538(3) 0.9865(10) 0.2454(5) 0.086(2) Uani 1 1 d . . . . .
H5C1 H 0.4229 0.9309 0.2687 0.104 Uiso 1 1 calc R U . . .
H5C2 H 0.4587 0.9017 0.1890 0.104 Uiso 1 1 calc R U . . .
C6C C 0.4260(4) 1.1073(12) 0.2189(6) 0.115(3) Uani 1 1 d . . . . .
H6C1 H 0.4586 1.1730 0.2027 0.138 Uiso 1 1 calc R U . . .
H6C2 H 0.4150 1.1833 0.2725 0.138 Uiso 1 1 calc R U . . .
C7C C 0.3649(4) 1.0132(14) 0.1355(7) 0.136(3) Uani 1 1 d . . . . .
H7C1 H 0.3754 0.9321 0.0844 0.205 Uiso 1 1 calc R U . . .
H7C2 H 0.3488 1.0899 0.1146 0.205 Uiso 1 1 calc R U . . .
H7C3 H 0.3312 0.9569 0.1539 0.205 Uiso 1 1 calc R U . . .
Ni4D Ni 0.0000 0.5000 0.5000 0.0755(4) Uani 1 2 d S . P . .
N2D N 0.0369(2) 0.7225(7) 0.6145(4) 0.0804(15) Uani 1 1 d . . . . .
H2D H 0.0084 0.7252 0.6560 0.097 Uiso 1 1 calc R U . . .
N1D N 0.0406(3) 0.3791(8) 0.5691(4) 0.0854(16) Uani 1 1 d . . . . .
H1D H 0.0125 0.3581 0.6075 0.102 Uiso 1 1 calc R U . . .
N3D N 0.1080(3) 0.6286(9) 0.7015(4) 0.0920(18) Uani 1 1 d . . . . .
C4D C 0.0280(3) 0.8450(10) 0.5789(6) 0.095(2) Uani 1 1 d . . . . .
H4D1 H 0.0632 0.8674 0.5515 0.114 Uiso 1 1 calc R U . . .
H4D2 H 0.0302 0.9490 0.6311 0.114 Uiso 1 1 calc R U . . .
C3D C 0.1037(3) 0.7548(10) 0.6703(5) 0.088(2) Uani 1 1 d . . . . .
H3D1 H 0.1338 0.7582 0.6322 0.106 Uiso 1 1 calc R U . . .
H3D2 H 0.1170 0.8630 0.7252 0.106 Uiso 1 1 calc R U . . .
C2D C 0.1078(3) 0.4724(10) 0.6321(5) 0.088(2) Uani 1 1 d . . . . .
H2D1 H 0.1247 0.4080 0.6637 0.106 Uiso 1 1 calc R U . . .
H2D2 H 0.1367 0.4908 0.5949 0.106 Uiso 1 1 calc R U . . .
C1D C 0.0371(4) 0.2187(10) 0.4941(6) 0.099(2) Uani 1 1 d . . . . .
H1D1 H 0.0424 0.1395 0.5209 0.119 Uiso 1 1 calc R U . . .
H1D2 H 0.0725 0.2327 0.4656 0.119 Uiso 1 1 calc R U . . .
C5D C 0.1613(3) 0.6881(13) 0.7902(6) 0.111(3) Uani 1 1 d . . . . .
H5D1 H 0.1551 0.7865 0.8374 0.133 Uiso 1 1 calc R U . . .
H5D2 H 0.1568 0.6023 0.8133 0.133 Uiso 1 1 calc R U . . .
C6D C 0.2287(3) 0.7305(12) 0.7850(6) 0.109(3) Uani 1 1 d . . . . .
H6D1 H 0.2346 0.8176 0.7629 0.131 Uiso 1 1 calc R U . . .
H6D2 H 0.2365 0.6328 0.7395 0.131 Uiso 1 1 calc R U . . .
C7D C 0.2783(4) 0.7912(13) 0.8824(6) 0.126(3) Uani 1 1 d . . . . .
H7D1 H 0.2657 0.7180 0.9109 0.189 Uiso 1 1 calc R U . . .
H7D2 H 0.2788 0.9029 0.9224 0.189 Uiso 1 1 calc R U . . .
H7D3 H 0.3219 0.7913 0.8755 0.189 Uiso 1 1 calc R U . . .
O1E O 0.0980(2) 0.4945(6) 0.0575(3) 0.0862(13) Uani 1 1 d . . . . .
O2E O 0.1390(2) 0.7225(7) 0.1907(4) 0.1003(16) Uani 1 1 d . . . . .
O3E O 0.4227(2) 0.5544(6) 0.0569(3) 0.0838(13) Uani 1 1 d . . . . .
O4E O 0.4440(2) 0.5546(7) 0.1976(3) 0.0891(14) Uani 1 1 d . . . . .
O5E O 0.39974(19) 0.8579(5) 0.4445(3) 0.0777(12) Uani 1 1 d . . . . .
O6E O 0.3464(2) 0.9839(7) 0.3714(3) 0.0886(14) Uani 1 1 d . . . . .
O7E O 0.0842(2) 0.5519(6) 0.4579(3) 0.0881(14) Uani 1 1 d . . . . .
O8E O 0.0718(2) 0.3522(7) 0.3180(4) 0.0988(16) Uani 1 1 d . . . . .
C1E C 0.1441(3) 0.6008(11) 0.1276(6) 0.084(2) Uani 1 1 d . . . . .
C2E C 0.2117(3) 0.5799(9) 0.1316(5) 0.0783(18) Uani 1 1 d . . . . .
C3E C 0.2297(3) 0.5431(10) 0.0504(5) 0.089(2) Uani 1 1 d . . . . .
H3E H 0.1982 0.5218 -0.0058 0.107 Uiso 1 1 calc R U . . .
C4E C 0.2922(3) 0.5364(9) 0.0485(5) 0.0841(19) Uani 1 1 d . . . . .
H4E H 0.3037 0.5143 -0.0079 0.101 Uiso 1 1 calc R U . . .
C5E C 0.3377(3) 0.5621(8) 0.1291(4) 0.0732(17) Uani 1 1 d . . . . .
C6E C 0.3200(3) 0.5926(8) 0.2103(4) 0.0692(16) Uani 1 1 d . . . . .
H6E H 0.3509 0.6045 0.2646 0.083 Uiso 1 1 calc R U . . .
C7E C 0.2580(3) 0.6064(8) 0.2145(4) 0.0705(16) Uani 1 1 d . . . . .
C8E C 0.4068(3) 0.5550(8) 0.1286(5) 0.0735(17) Uani 1 1 d . . . . .
C9E C 0.3486(3) 0.8750(10) 0.4005(5) 0.0771(19) Uani 1 1 d . . . . .
C10E C 0.2845(3) 0.7606(9) 0.3890(5) 0.0768(18) Uani 1 1 d . . . . .
C11E C 0.2684(3) 0.7860(9) 0.4723(5) 0.086(2) Uani 1 1 d . . . . .
H11E H 0.2991 0.8634 0.5304 0.103 Uiso 1 1 calc R U . . .
C12E C 0.2098(3) 0.7021(10) 0.4715(5) 0.090(2) Uani 1 1 d . . . . .
H12E H 0.1980 0.7275 0.5278 0.108 Uiso 1 1 calc R U . . .
C13E C 0.1674(3) 0.5792(9) 0.3875(5) 0.0793(19) Uani 1 1 d . . . . .
C14E C 0.1842(3) 0.5477(8) 0.3063(5) 0.0761(18) Uani 1 1 d . . . . .
H14E H 0.1560 0.4594 0.2497 0.091 Uiso 1 1 calc R U . . .
C15E C 0.2418(3) 0.6419(8) 0.3044(4) 0.0681(16) Uani 1 1 d . . . . .
C16E C 0.1020(3) 0.4848(11) 0.3858(5) 0.0824(19) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3140 1.3900 '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
N2A Ni1A N2A 180.0 2_565 .
N2A Ni1A N1A 94.0(3) 2_565 2_565
N2A Ni1A N1A 86.0(3) . 2_565
N2A Ni1A N1A 86.0(3) 2_565 .
N2A Ni1A N1A 94.0(3) . .
N1A Ni1A N1A 180.0 2_565 .
N2A Ni1A O1E 94.0(2) 2_565 .
N2A Ni1A O1E 86.0(2) . .
N1A Ni1A O1E 87.3(2) 2_565 .
N1A Ni1A O1E 92.7(2) . .
N2A Ni1A O1E 86.0(2) 2_565 2_565
N2A Ni1A O1E 94.0(2) . 2_565
N1A Ni1A O1E 92.7(2) 2_565 2_565
N1A Ni1A O1E 87.3(2) . 2_565
O1E Ni1A O1E 180.0 . 2_565
C3A N2A C4A 117.4(7) . .
C3A N2A Ni1A 115.1(5) . .
C4A N2A Ni1A 105.4(5) . .
C3A N2A H2A 106.0 . .
C4A N2A H2A 106.0 . .
Ni1A N2A H2A 106.0 . .
C2A N1A C1A 115.9(6) . .
C2A N1A Ni1A 115.2(5) . .
C1A N1A Ni1A 106.2(5) . .
C2A N1A H1A 106.3 . .
C1A N1A H1A 106.3 . .
Ni1A N1A H1A 106.3 . .
C3A N3A C2A 117.7(7) . .
C3A N3A C5A2 114.9(8) . .
C2A N3A C5A2 113.7(8) . .
C3A N3A C5A1 114.9(8) . .
C2A N3A C5A1 113.7(8) . .
N2A C4A C1A 111.0(7) . 2_565
N2A C4A H4A1 109.4 . .
C1A C4A H4A1 109.4 2_565 .
N2A C4A H4A2 109.4 . .
C1A C4A H4A2 109.4 2_565 .
H4A1 C4A H4A2 108.0 . .
N3A C3A N2A 114.4(7) . .
N3A C3A H3A1 108.7 . .
N2A C3A H3A1 108.7 . .
N3A C3A H3A2 108.7 . .
N2A C3A H3A2 108.7 . .
H3A1 C3A H3A2 107.6 . .
N3A C2A N1A 114.4(7) . .
N3A C2A H2A1 108.6 . .
N1A C2A H2A1 108.6 . .
N3A C2A H2A2 108.6 . .
N1A C2A H2A2 108.6 . .
H2A1 C2A H2A2 107.6 . .
N1A C1A C4A 108.5(6) . 2_565
N1A C1A H1A1 110.0 . .
C4A C1A H1A1 110.0 2_565 .
N1A C1A H1A2 110.0 . .
C4A C1A H1A2 110.0 2_565 .
H1A1 C1A H1A2 108.4 . .
C6A1 C5A1 N3A 119.4(11) . .
C6A1 C5A1 H5A1 107.5 . .
N3A C5A1 H5A1 107.5 . .
C6A1 C5A1 H5A2 107.5 . .
N3A C5A1 H5A2 107.5 . .
H5A1 C5A1 H5A2 107.0 . .
C5A1 C6A1 C7A1 117.1(13) . .
C5A1 C6A1 H6A1 108.0 . .
C7A1 C6A1 H6A1 108.0 . .
C5A1 C6A1 H6A2 108.0 . .
C7A1 C6A1 H6A2 108.0 . .
H6A1 C6A1 H6A2 107.3 . .
C6A1 C7A1 H7A1 109.5 . .
C6A1 C7A1 H7A2 109.5 . .
H7A1 C7A1 H7A2 109.5 . .
C6A1 C7A1 H7A3 109.5 . .
H7A1 C7A1 H7A3 109.5 . .
H7A2 C7A1 H7A3 109.5 . .
N3A C5A2 C6A2 136(4) . .
N3A C5A2 H5A3 103.3 . .
C6A2 C5A2 H5A3 103.3 . .
N3A C5A2 H5A4 103.3 . .
C6A2 C5A2 H5A4 103.3 . .
H5A3 C5A2 H5A4 105.2 . .
C7A2 C6A2 C5A2 139(8) . .
C7A2 C6A2 H6A3 102.3 . .
C5A2 C6A2 H6A3 102.3 . .
C7A2 C6A2 H6A4 102.3 . .
C5A2 C6A2 H6A4 102.3 . .
H6A3 C6A2 H6A4 104.8 . .
C6A2 C7A2 H7A4 109.5 . .
C6A2 C7A2 H7A5 109.5 . .
H7A4 C7A2 H7A5 109.5 . .
C6A2 C7A2 H7A6 109.5 . .
H7A4 C7A2 H7A6 109.5 . .
H7A5 C7A2 H7A6 109.5 . .
N1B Ni2B N1B 180.0 2_665 .
N1B Ni2B N2B 86.4(2) 2_665 .
N1B Ni2B N2B 93.6(2) . .
N1B Ni2B N2B 93.6(2) 2_665 2_665
N1B Ni2B N2B 86.4(2) . 2_665
N2B Ni2B N2B 180.0 . 2_665
N1B Ni2B O3E 88.6(2) 2_665 .
N1B Ni2B O3E 91.4(2) . .
N2B Ni2B O3E 92.04(18) . .
N2B Ni2B O3E 87.96(18) 2_665 .
N1B Ni2B O3E 91.4(2) 2_665 2_665
N1B Ni2B O3E 88.6(2) . 2_665
N2B Ni2B O3E 87.96(18) . 2_665
N2B Ni2B O3E 92.04(18) 2_665 2_665
O3E Ni2B O3E 180.0 . 2_665
C4B N2B C3B 115.0(6) . .
C4B N2B Ni2B 105.1(4) . .
C3B N2B Ni2B 114.9(4) . .
C4B N2B H2B 107.1 . .
C3B N2B H2B 107.1 . .
Ni2B N2B H2B 107.1 . .
C2B N1B C1B 114.1(5) . .
C2B N1B Ni2B 115.4(4) . .
C1B N1B Ni2B 106.1(4) . .
C2B N1B H1B 106.9 . .
C1B N1B H1B 106.9 . .
Ni2B N1B H1B 106.9 . .
C3B N3B C2B 117.0(6) . .
C3B N3B C5B 112.9(6) . .
C2B N3B C5B 112.1(6) . .
N2B C4B C1B 110.6(6) . 2_665
N2B C4B H4B1 109.5 . .
C1B C4B H4B1 109.5 2_665 .
N2B C4B H4B2 109.5 . .
C1B C4B H4B2 109.5 2_665 .
H4B1 C4B H4B2 108.1 . .
N3B C3B N2B 111.3(5) . .
N3B C3B H3B1 109.4 . .
N2B C3B H3B1 109.4 . .
N3B C3B H3B2 109.4 . .
N2B C3B H3B2 109.4 . .
H3B1 C3B H3B2 108.0 . .
N1B C2B N3B 109.4(5) . .
N1B C2B H2B1 109.8 . .
N3B C2B H2B1 109.8 . .
N1B C2B H2B2 109.8 . .
N3B C2B H2B2 109.8 . .
H2B1 C2B H2B2 108.2 . .
N1B C1B C4B 107.9(6) . 2_665
N1B C1B H1B1 110.1 . .
C4B C1B H1B1 110.1 2_665 .
N1B C1B H1B2 110.1 . .
C4B C1B H1B2 110.1 2_665 .
H1B1 C1B H1B2 108.4 . .
N3B C5B C6B 115.7(6) . .
N3B C5B H5B1 108.4 . .
C6B C5B H5B1 108.4 . .
N3B C5B H5B2 108.4 . .
C6B C5B H5B2 108.4 . .
H5B1 C5B H5B2 107.4 . .
C7B C6B C5B 111.0(8) . .
C7B C6B H6B1 109.4 . .
C5B C6B H6B1 109.4 . .
C7B C6B H6B2 109.4 . .
C5B C6B H6B2 109.4 . .
H6B1 C6B H6B2 108.0 . .
C6B C7B H7B1 109.5 . .
C6B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C6B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
N1C Ni3C N1C 180.0 2_676 .
N1C Ni3C N2C 94.4(2) 2_676 2_676
N1C Ni3C N2C 85.6(2) . 2_676
N1C Ni3C N2C 85.6(2) 2_676 .
N1C Ni3C N2C 94.4(2) . .
N2C Ni3C N2C 180.00(11) 2_676 .
N1C Ni3C O5E 88.70(18) 2_676 2_676
N1C Ni3C O5E 91.30(18) . 2_676
N2C Ni3C O5E 92.63(19) 2_676 2_676
N2C Ni3C O5E 87.37(19) . 2_676
N1C Ni3C O5E 91.30(18) 2_676 .
N1C Ni3C O5E 88.70(18) . .
N2C Ni3C O5E 87.37(19) 2_676 .
N2C Ni3C O5E 92.63(19) . .
O5E Ni3C O5E 180.0 2_676 .
C4C N2C C3C 115.5(5) . .
C4C N2C Ni3C 105.9(4) . .
C3C N2C Ni3C 113.7(4) . .
C4C N2C H2C 107.1 . .
C3C N2C H2C 107.1 . .
Ni3C N2C H2C 107.1 . .
C1C N1C C2C 113.2(5) . .
C1C N1C Ni3C 106.1(4) . .
C2C N1C Ni3C 113.6(4) . .
C1C N1C H1C 107.9 . .
C2C N1C H1C 107.9 . .
Ni3C N1C H1C 107.9 . .
C2C N3C C3C 116.2(5) . .
C2C N3C C5C 112.3(6) . .
C3C N3C C5C 116.3(5) . .
N2C C4C C1C 108.6(6) . 2_676
N2C C4C H4C1 110.0 . .
C1C C4C H4C1 110.0 2_676 .
N2C C4C H4C2 110.0 . .
C1C C4C H4C2 110.0 2_676 .
H4C1 C4C H4C2 108.4 . .
N3C C3C N2C 113.9(5) . .
N3C C3C H3C1 108.8 . .
N2C C3C H3C1 108.8 . .
N3C C3C H3C2 108.8 . .
N2C C3C H3C2 108.8 . .
H3C1 C3C H3C2 107.7 . .
N3C C2C N1C 115.0(5) . .
N3C C2C H2C1 108.5 . .
N1C C2C H2C1 108.5 . .
N3C C2C H2C2 108.5 . .
N1C C2C H2C2 108.5 . .
H2C1 C2C H2C2 107.5 . .
N1C C1C C4C 107.3(5) . 2_676
N1C C1C H1C1 110.3 . .
C4C C1C H1C1 110.3 2_676 .
N1C C1C H1C2 110.3 . .
C4C C1C H1C2 110.3 2_676 .
H1C1 C1C H1C2 108.5 . .
N3C C5C C6C 112.3(6) . .
N3C C5C H5C1 109.1 . .
C6C C5C H5C1 109.1 . .
N3C C5C H5C2 109.1 . .
C6C C5C H5C2 109.1 . .
H5C1 C5C H5C2 107.9 . .
C5C C6C C7C 109.1(8) . .
C5C C6C H6C1 109.9 . .
C7C C6C H6C1 109.9 . .
C5C C6C H6C2 109.9 . .
C7C C6C H6C2 109.9 . .
H6C1 C6C H6C2 108.3 . .
C6C C7C H7C1 109.5 . .
C6C C7C H7C2 109.5 . .
H7C1 C7C H7C2 109.5 . .
C6C C7C H7C3 109.5 . .
H7C1 C7C H7C3 109.5 . .
H7C2 C7C H7C3 109.5 . .
N1D Ni4D N1D 180.0 2_566 .
N1D Ni4D N2D 93.5(2) 2_566 2_566
N1D Ni4D N2D 86.5(2) . 2_566
N1D Ni4D N2D 86.6(2) 2_566 .
N1D Ni4D N2D 93.5(2) . .
N2D Ni4D N2D 180.0 2_566 .
N1D Ni4D O7E 88.1(2) 2_566 .
N1D Ni4D O7E 91.9(2) . .
N2D Ni4D O7E 90.78(19) 2_566 .
N2D Ni4D O7E 89.22(19) . .
N1D Ni4D O7E 91.9(2) 2_566 2_566
N1D Ni4D O7E 88.1(2) . 2_566
N2D Ni4D O7E 89.22(19) 2_566 2_566
N2D Ni4D O7E 90.78(19) . 2_566
O7E Ni4D O7E 180.0 . 2_566
C3D N2D C4D 114.0(5) . .
C3D N2D Ni4D 115.1(5) . .
C4D N2D Ni4D 105.6(4) . .
C3D N2D H2D 107.2 . .
C4D N2D H2D 107.2 . .
Ni4D N2D H2D 107.2 . .
C2D N1D C1D 113.2(6) . .
C2D N1D Ni4D 113.4(5) . .
C1D N1D Ni4D 104.9(4) . .
C2D N1D H1D 108.4 . .
C1D N1D H1D 108.4 . .
Ni4D N1D H1D 108.4 . .
C3D N3D C2D 116.3(6) . .
C3D N3D C5D 112.5(7) . .
C2D N3D C5D 112.3(7) . .
N2D C4D C1D 109.5(6) . 2_566
N2D C4D H4D1 109.8 . .
C1D C4D H4D1 109.8 2_566 .
N2D C4D H4D2 109.8 . .
C1D C4D H4D2 109.8 2_566 .
H4D1 C4D H4D2 108.2 . .
N3D C3D N2D 110.2(5) . .
N3D C3D H3D1 109.6 . .
N2D C3D H3D1 109.6 . .
N3D C3D H3D2 109.6 . .
N2D C3D H3D2 109.6 . .
H3D1 C3D H3D2 108.1 . .
N3D C2D N1D 110.3(6) . .
N3D C2D H2D1 109.6 . .
N1D C2D H2D1 109.6 . .
N3D C2D H2D2 109.6 . .
N1D C2D H2D2 109.6 . .
H2D1 C2D H2D2 108.1 . .
N1D C1D C4D 108.8(6) . 2_566
N1D C1D H1D1 109.9 . .
C4D C1D H1D1 109.9 2_566 .
N1D C1D H1D2 109.9 . .
C4D C1D H1D2 109.9 2_566 .
H1D1 C1D H1D2 108.3 . .
C6D C5D N3D 116.3(7) . .
C6D C5D H5D1 108.2 . .
N3D C5D H5D1 108.2 . .
C6D C5D H5D2 108.2 . .
N3D C5D H5D2 108.2 . .
H5D1 C5D H5D2 107.4 . .
C5D C6D C7D 110.2(7) . .
C5D C6D H6D1 109.6 . .
C7D C6D H6D1 109.6 . .
C5D C6D H6D2 109.6 . .
C7D C6D H6D2 109.6 . .
H6D1 C6D H6D2 108.1 . .
C6D C7D H7D1 109.5 . .
C6D C7D H7D2 109.5 . .
H7D1 C7D H7D2 109.5 . .
C6D C7D H7D3 109.5 . .
H7D1 C7D H7D3 109.5 . .
H7D2 C7D H7D3 109.5 . .
C1E O1E Ni1A 130.7(5) . .
C8E O3E Ni2B 135.2(4) . .
C9E O5E Ni3C 133.4(5) . .
C16E O7E Ni4D 135.5(5) . .
O2E C1E O1E 125.6(6) . .
O2E C1E C2E 117.8(7) . .
O1E C1E C2E 116.5(7) . .
C3E C2E C7E 119.0(5) . .
C3E C2E C1E 117.3(6) . .
C7E C2E C1E 123.5(6) . .
C2E C3E C4E 122.1(6) . .
C2E C3E H3E 119.0 . .
C4E C3E H3E 119.0 . .
C5E C4E C3E 119.3(6) . .
C5E C4E H4E 120.3 . .
C3E C4E H4E 120.3 . .
C4E C5E C6E 119.6(5) . .
C4E C5E C8E 120.3(6) . .
C6E C5E C8E 120.1(6) . .
C5E C6E C7E 121.8(6) . .
C5E C6E H6E 119.1 . .
C7E C6E H6E 119.1 . .
C6E C7E C2E 118.0(5) . .
C6E C7E C15E 119.6(5) . .
C2E C7E C15E 122.4(5) . .
O4E C8E O3E 124.6(6) . .
O4E C8E C5E 119.0(6) . .
O3E C8E C5E 116.4(6) . .
O6E C9E O5E 125.8(6) . .
O6E C9E C10E 118.1(6) . .
O5E C9E C10E 115.9(7) . .
C15E C10E C11E 119.8(6) . .
C15E C10E C9E 125.1(5) . .
C11E C10E C9E 115.1(6) . .
C12E C11E C10E 121.4(6) . .
C12E C11E H11E 119.3 . .
C10E C11E H11E 119.3 . .
C11E C12E C13E 119.1(6) . .
C11E C12E H12E 120.4 . .
C13E C12E H12E 120.4 . .
C14E C13E C12E 119.7(6) . .
C14E C13E C16E 120.7(6) . .
C12E C13E C16E 119.6(6) . .
C13E C14E C15E 122.0(6) . .
C13E C14E H14E 119.0 . .
C15E C14E H14E 119.0 . .
C10E C15E C14E 117.6(5) . .
C10E C15E C7E 121.6(5) . .
C14E C15E C7E 120.7(6) . .
O8E C16E O7E 125.9(6) . .
O8E C16E C13E 119.3(6) . .
O7E C16E C13E 114.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1A N2A 2.050(6) 2_565
Ni1A N2A 2.050(6) .
Ni1A N1A 2.051(6) 2_565
Ni1A N1A 2.051(6) .
Ni1A O1E 2.173(4) .
Ni1A O1E 2.173(4) 2_565
N2A C3A 1.441(10) .
N2A C4A 1.475(10) .
N2A H2A 1.0000 .
N1A C2A 1.468(10) .
N1A C1A 1.475(9) .
N1A H1A 1.0000 .
N3A C3A 1.400(10) .
N3A C2A 1.459(11) .
N3A C5A2 1.481(11) .
N3A C5A1 1.481(11) .
C4A C1A 1.494(12) 2_565
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C1A C4A 1.494(12) 2_565
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C5A1 C6A1 1.366(16) .
C5A1 H5A1 0.9900 .
C5A1 H5A2 0.9900 .
C6A1 C7A1 1.476(19) .
C6A1 H6A1 0.9900 .
C6A1 H6A2 0.9900 .
C7A1 H7A1 0.9800 .
C7A1 H7A2 0.9800 .
C7A1 H7A3 0.9800 .
C5A2 C6A2 1.541(11) .
C5A2 H5A3 0.9900 .
C5A2 H5A4 0.9900 .
C6A2 C7A2 1.540(11) .
C6A2 H6A3 0.9900 .
C6A2 H6A4 0.9900 .
C7A2 H7A4 0.9800 .
C7A2 H7A5 0.9800 .
C7A2 H7A6 0.9800 .
Ni2B N1B 2.050(6) 2_665
Ni2B N1B 2.050(6) .
Ni2B N2B 2.054(5) .
Ni2B N2B 2.054(5) 2_665
Ni2B O3E 2.126(4) .
Ni2B O3E 2.126(4) 2_665
N2B C4B 1.454(9) .
N2B C3B 1.471(8) .
N2B H2B 1.0000 .
N1B C2B 1.456(8) .
N1B C1B 1.490(9) .
N1B H1B 1.0000 .
N3B C3B 1.440(9) .
N3B C2B 1.466(9) .
N3B C5B 1.485(8) .
C4B C1B 1.521(10) 2_665
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
C3B H3B1 0.9900 .
C3B H3B2 0.9900 .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
C1B C4B 1.521(10) 2_665
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
C5B C6B 1.512(10) .
C5B H5B1 0.9900 .
C5B H5B2 0.9900 .
C6B C7B 1.500(12) .
C6B H6B1 0.9900 .
C6B H6B2 0.9900 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
Ni3C N1C 2.059(5) 2_676
Ni3C N1C 2.059(5) .
Ni3C N2C 2.059(6) 2_676
Ni3C N2C 2.059(6) .
Ni3C O5E 2.139(4) 2_676
Ni3C O5E 2.139(4) .
N2C C4C 1.470(9) .
N2C C3C 1.475(8) .
N2C H2C 1.0000 .
N1C C1C 1.465(8) .
N1C C2C 1.467(8) .
N1C H1C 1.0000 .
N3C C2C 1.441(9) .
N3C C3C 1.445(9) .
N3C C5C 1.495(8) .
C4C C1C 1.545(9) 2_676
C4C H4C1 0.9900 .
C4C H4C2 0.9900 .
C3C H3C1 0.9900 .
C3C H3C2 0.9900 .
C2C H2C1 0.9900 .
C2C H2C2 0.9900 .
C1C C4C 1.545(9) 2_676
C1C H1C1 0.9900 .
C1C H1C2 0.9900 .
C5C C6C 1.512(11) .
C5C H5C1 0.9900 .
C5C H5C2 0.9900 .
C6C C7C 1.521(12) .
C6C H6C1 0.9900 .
C6C H6C2 0.9900 .
C7C H7C1 0.9800 .
C7C H7C2 0.9800 .
C7C H7C3 0.9800 .
Ni4D N1D 2.042(6) 2_566
Ni4D N1D 2.042(6) .
Ni4D N2D 2.044(6) 2_566
Ni4D N2D 2.044(6) .
Ni4D O7E 2.120(4) .
Ni4D O7E 2.120(4) 2_566
N2D C3D 1.462(8) .
N2D C4D 1.470(9) .
N2D H2D 1.0000 .
N1D C2D 1.482(8) .
N1D C1D 1.487(10) .
N1D H1D 1.0000 .
N3D C3D 1.440(9) .
N3D C2D 1.446(9) .
N3D C5D 1.487(9) .
C4D C1D 1.500(10) 2_566
C4D H4D1 0.9900 .
C4D H4D2 0.9900 .
C3D H3D1 0.9900 .
C3D H3D2 0.9900 .
C2D H2D1 0.9900 .
C2D H2D2 0.9900 .
C1D C4D 1.500(10) 2_566
C1D H1D1 0.9900 .
C1D H1D2 0.9900 .
C5D C6D 1.478(10) .
C5D H5D1 0.9900 .
C5D H5D2 0.9900 .
C6D C7D 1.546(11) .
C6D H6D1 0.9900 .
C6D H6D2 0.9900 .
C7D H7D1 0.9800 .
C7D H7D2 0.9800 .
C7D H7D3 0.9800 .
O1E C1E 1.262(8) .
O2E C1E 1.236(9) .
O3E C8E 1.273(7) .
O4E C8E 1.242(8) .
O5E C9E 1.267(8) .
O6E C9E 1.261(8) .
O7E C16E 1.270(8) .
O8E C16E 1.234(8) .
C1E C2E 1.514(9) .
C2E C3E 1.381(9) .
C2E C7E 1.413(9) .
C3E C4E 1.382(9) .
C3E H3E 0.9500 .
C4E C5E 1.379(9) .
C4E H4E 0.9500 .
C5E C6E 1.385(8) .
C5E C8E 1.523(8) .
C6E C7E 1.394(8) .
C6E H6E 0.9500 .
C7E C15E 1.493(9) .
C9E C10E 1.517(9) .
C10E C15E 1.383(9) .
C10E C11E 1.404(9) .
C11E C12E 1.364(9) .
C11E H11E 0.9500 .
C12E C13E 1.387(9) .
C12E H12E 0.9500 .
C13E C14E 1.372(9) .
C13E C16E 1.518(9) .
C14E C15E 1.403(8) .
C14E H14E 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O2E 1.00 1.93 2.843(7) 150.5 .
N2B H2B O4E 1.00 2.02 2.936(6) 151.9 .
N2C H2C O6E 1.00 1.96 2.875(7) 151.6 .
N1C H1C O4E 1.00 2.26 2.999(7) 130.1 .
N2D H2D O8E 1.00 1.95 2.880(7) 153.4 2_566
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_4
C3A N2A C4A C1A -168.3(6) 2_565
Ni1A N2A C4A C1A -38.7(7) 2_565
C2A N3A C3A N2A -71.1(9) .
C5A2 N3A C3A N2A 67.0(9) .
C5A1 N3A C3A N2A 67.0(9) .
C4A N2A C3A N3A -178.9(6) .
Ni1A N2A C3A N3A 56.2(8) .
C3A N3A C2A N1A 68.1(9) .
C5A2 N3A C2A N1A -70.4(10) .
C5A1 N3A C2A N1A -70.4(10) .
C1A N1A C2A N3A -175.7(7) .
Ni1A N1A C2A N3A -50.9(8) .
C2A N1A C1A C4A 169.7(7) 2_565
Ni1A N1A C1A C4A 40.3(7) 2_565
C3A N3A C5A1 C6A1 136.5(18) .
C2A N3A C5A1 C6A1 -83.7(18) .
N3A C5A1 C6A1 C7A1 -171.8(17) .
C3A N3A C5A2 C6A2 83(8) .
C2A N3A C5A2 C6A2 -137(8) .
N3A C5A2 C6A2 C7A2 -17(23) .
C3B N2B C4B C1B -169.1(5) 2_665
Ni2B N2B C4B C1B -41.8(6) 2_665
C2B N3B C3B N2B -75.3(7) .
C5B N3B C3B N2B 152.5(5) .
C4B N2B C3B N3B 177.4(5) .
Ni2B N2B C3B N3B 55.2(6) .
C1B N1B C2B N3B 179.0(6) .
Ni2B N1B C2B N3B -57.8(7) .
C3B N3B C2B N1B 76.4(7) .
C5B N3B C2B N1B -151.0(6) .
C2B N1B C1B C4B 166.7(6) 2_665
Ni2B N1B C1B C4B 38.6(6) 2_665
C3B N3B C5B C6B 63.7(9) .
C2B N3B C5B C6B -70.9(9) .
N3B C5B C6B C7B -177.9(8) .
C3C N2C C4C C1C -167.7(6) 2_676
Ni3C N2C C4C C1C -40.8(6) 2_676
C2C N3C C3C N2C -71.1(7) .
C5C N3C C3C N2C 64.4(8) .
C4C N2C C3C N3C 179.2(5) .
Ni3C N2C C3C N3C 56.4(7) .
C3C N3C C2C N1C 71.0(7) .
C5C N3C C2C N1C -66.3(7) .
C1C N1C C2C N3C -176.7(5) .
Ni3C N1C C2C N3C -55.5(6) .
C2C N1C C1C C4C 168.5(6) 2_676
Ni3C N1C C1C C4C 43.2(6) 2_676
C2C N3C C5C C6C -172.6(6) .
C3C N3C C5C C6C 50.2(8) .
N3C C5C C6C C7C 172.7(6) .
C3D N2D C4D C1D 167.2(6) 2_566
Ni4D N2D C4D C1D 39.9(7) 2_566
C2D N3D C3D N2D 75.6(7) .
C5D N3D C3D N2D -152.8(6) .
C4D N2D C3D N3D -179.6(6) .
Ni4D N2D C3D N3D -57.3(7) .
C3D N3D C2D N1D -77.1(7) .
C5D N3D C2D N1D 151.3(6) .
C1D N1D C2D N3D 178.4(6) .
Ni4D N1D C2D N3D 59.0(7) .
C2D N1D C1D C4D -165.7(6) 2_566
Ni4D N1D C1D C4D -41.5(7) 2_566
C3D N3D C5D C6D -67.6(10) .
C2D N3D C5D C6D 65.9(10) .
N3D C5D C6D C7D 179.6(8) .
Ni1A O1E C1E O2E 15.2(11) .
Ni1A O1E C1E C2E -162.0(4) .
O2E C1E C2E C3E -132.3(8) .
O1E C1E C2E C3E 45.1(10) .
O2E C1E C2E C7E 43.4(11) .
O1E C1E C2E C7E -139.1(7) .
C7E C2E C3E C4E -2.0(12) .
C1E C2E C3E C4E 173.9(7) .
C2E C3E C4E C5E 2.0(12) .
C3E C4E C5E C6E 0.6(11) .
C3E C4E C5E C8E 179.8(7) .
C4E C5E C6E C7E -3.3(10) .
C8E C5E C6E C7E 177.5(6) .
C5E C6E C7E C2E 3.2(10) .
C5E C6E C7E C15E -179.1(6) .
C3E C2E C7E C6E -0.6(10) .
C1E C2E C7E C6E -176.2(6) .
C3E C2E C7E C15E -178.2(7) .
C1E C2E C7E C15E 6.1(11) .
Ni2B O3E C8E O4E 16.7(11) .
Ni2B O3E C8E C5E -165.4(4) .
C4E C5E C8E O4E -169.6(7) .
C6E C5E C8E O4E 9.6(10) .
C4E C5E C8E O3E 12.3(10) .
C6E C5E C8E O3E -168.5(6) .
Ni3C O5E C9E O6E 6.1(10) .
Ni3C O5E C9E C10E -169.3(4) .
O6E C9E C10E C15E 68.9(9) .
O5E C9E C10E C15E -115.4(7) .
O6E C9E C10E C11E -108.7(7) .
O5E C9E C10E C11E 67.0(8) .
C15E C10E C11E C12E -3.6(11) .
C9E C10E C11E C12E 174.1(7) .
C10E C11E C12E C13E 5.6(12) .
C11E C12E C13E C14E -2.1(11) .
C11E C12E C13E C16E 179.9(7) .
C12E C13E C14E C15E -3.4(11) .
C16E C13E C14E C15E 174.6(6) .
C11E C10E C15E C14E -1.8(10) .
C9E C10E C15E C14E -179.3(7) .
C11E C10E C15E C7E -177.7(6) .
C9E C10E C15E C7E 4.8(10) .
C13E C14E C15E C10E 5.3(10) .
C13E C14E C15E C7E -178.8(6) .
C6E C7E C15E C10E 44.7(9) .
C2E C7E C15E C10E -137.7(7) .
C6E C7E C15E C14E -131.1(7) .
C2E C7E C15E C14E 46.5(10) .
Ni4D O7E C16E O8E -5.3(12) .
Ni4D O7E C16E C13E 176.1(5) .
C14E C13E C16E O8E 19.6(11) .
C12E C13E C16E O8E -162.4(7) .
C14E C13E C16E O7E -161.7(7) .
C12E C13E C16E O7E 16.3(10) .
