#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:21:40 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/72/4347204.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_4347204
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         'C22 H37 N6 Ni O4'
_chemical_formula_sum            'C22 H37 N6 Ni O4'
_chemical_formula_weight         508.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.76(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.788(6)
_cell_length_b                   11.995(2)
_cell_length_c                   22.094(4)
_cell_measurement_reflns_used    81291
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      33.43
_cell_measurement_theta_min      0.37
_cell_volume                     7169(3)
_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 0.912
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.65002
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30128
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        22.955
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.737
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'HKL3000sm Scalepack(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         8436
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0363
_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)+(0.0644P)²+5.7963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8114
_reflns_number_total             8436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02874_si_001.cif
_cod_data_source_block           asflexMOF_sq
_cod_original_cell_volume        7168(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347204
_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   0.874
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_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_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 1.0000 0.0000 0.02019(8) Uani 1 2 d S . P C .
N1A N 0.06887(4) 1.06663(11) 0.02133(5) 0.0311(2) Uani 1 1 d . . . . .
H1A H 0.0718 1.0787 -0.0216 0.037 Uiso 1 1 calc R U . A 1
N2A N 0.02042(5) 0.84100(10) -0.01188(6) 0.0316(2) Uani 1 1 d . . . . .
H2A H 0.0197 0.8366 -0.0575 0.038 Uiso 1 1 calc R U . B 1
C1A C 0.06821(6) 1.17761(15) 0.05124(8) 0.0429(4) Uani 1 1 d . . . . .
H1A1 H 0.0952 1.2248 0.0504 0.052 Uiso 1 1 calc R U . . .
H1A2 H 0.0733 1.1685 0.0982 0.052 Uiso 1 1 calc R U . . .
C4A C -0.01872(8) 0.76765(13) -0.01136(9) 0.0442(4) Uani 1 1 d . . . . .
H4A1 H -0.0144 0.7550 0.0350 0.053 Uiso 1 1 calc R U . . .
H4A2 H -0.0171 0.6946 -0.0313 0.053 Uiso 1 1 calc R U . . .
N3A1 N 0.1113(3) 0.8918(5) 0.0370(4) 0.0296(8) Uani 0.648(9) 1 d . . P C 1
C2A1 C 0.1102(2) 1.0042(4) 0.0641(3) 0.0278(8) Uani 0.648(9) 1 d . . P C 1
H2A1 H 0.1091 0.9966 0.1082 0.033 Uiso 0.648(9) 1 calc R U P C 1
H2A2 H 0.1408 1.0446 0.0707 0.033 Uiso 0.648(9) 1 calc R U P C 1
C3A1 C 0.0744(3) 0.8134(9) 0.0390(6) 0.0337(13) Uani 0.648(9) 1 d . . P C 1
H3A1 H 0.0758 0.8131 0.0846 0.040 Uiso 0.648(9) 1 calc R U P C 1
H3A2 H 0.0830 0.7375 0.0297 0.040 Uiso 0.648(9) 1 calc R U P C 1
C5A1 C 0.11749(13) 0.8930(3) -0.0253(2) 0.0291(6) Uani 0.648(9) 1 d . . P C 1
H5A1 H 0.1443 0.9459 -0.0206 0.035 Uiso 0.648(9) 1 calc R U P C 1
H5A2 H 0.0866 0.9208 -0.0614 0.035 Uiso 0.648(9) 1 calc R U P C 1
C6A1 C 0.1298(2) 0.7793(3) -0.0455(2) 0.0612(14) Uani 0.648(9) 1 d . . P C 1
H6A1 H 0.1015 0.7281 -0.0554 0.073 Uiso 0.648(9) 1 calc R U P C 1
H6A2 H 0.1589 0.7475 -0.0080 0.073 Uiso 0.648(9) 1 calc R U P C 1
C7A1 C 0.1410(3) 0.7894(5) -0.1069(3) 0.0789(16) Uani 0.648(9) 1 d . . P C 1
H7A1 H 0.1154 0.8347 -0.1408 0.118 Uiso 0.648(9) 1 calc R U P C 1
H7A2 H 0.1414 0.7149 -0.1249 0.118 Uiso 0.648(9) 1 calc R U P C 1
H7A3 H 0.1733 0.8248 -0.0942 0.118 Uiso 0.648(9) 1 calc R U P C 1
N3A2 N 0.1027(5) 0.8635(13) 0.0350(8) 0.046(3) Uani 0.352(9) 1 d . . P C 2
C2A2 C 0.1092(4) 0.9705(7) 0.0620(6) 0.0301(18) Uani 0.352(9) 1 d . U P C 2
H2A3 H 0.1422 0.9971 0.0678 0.036 Uiso 0.352(9) 1 calc R U P C 2
H2A4 H 0.1098 0.9645 0.1071 0.036 Uiso 0.352(9) 1 calc R U P C 2
C3A2 C 0.0636(7) 0.8044(18) 0.0332(10) 0.045(4) Uani 0.352(9) 1 d . . P C 2
H3A3 H 0.0678 0.7255 0.0235 0.054 Uiso 0.352(9) 1 calc R U P C 2
H3A4 H 0.0632 0.8073 0.0778 0.054 Uiso 0.352(9) 1 calc R U P C 2
C5A2 C 0.1139(5) 0.8489(14) -0.0247(6) 0.084(4) Uani 0.352(9) 1 d . . P C 2
H5A3 H 0.0897 0.7959 -0.0557 0.101 Uiso 0.352(9) 1 calc R U P C 2
H5A4 H 0.1091 0.9215 -0.0480 0.101 Uiso 0.352(9) 1 calc R U P C 2
C6A2 C 0.1641(4) 0.8082(7) -0.0101(6) 0.077(3) Uani 0.352(9) 1 d . . P C 2
H6A3 H 0.1696 0.7352 0.0127 0.092 Uiso 0.352(9) 1 calc R U P C 2
H6A4 H 0.1890 0.8614 0.0196 0.092 Uiso 0.352(9) 1 calc R U P C 2
C7A2 C 0.1696(5) 0.7964(10) -0.0761(7) 0.091(3) Uani 0.352(9) 1 d . U P C 2
H7A4 H 0.1583 0.7223 -0.0950 0.136 Uiso 0.352(9) 1 calc R U P C 2
H7A5 H 0.2044 0.8059 -0.0677 0.136 Uiso 0.352(9) 1 calc R U P C 2
H7A6 H 0.1496 0.8535 -0.1076 0.136 Uiso 0.352(9) 1 calc R U P C 2
Ni2B Ni 0.2500 0.7500 0.5000 0.02821(8) Uani 1 2 d S . P . .
N1B N 0.21332(4) 0.72491(14) 0.55982(6) 0.0405(3) Uani 1 1 d . . . . .
H1B H 0.1778 0.7445 0.5331 0.049 Uiso 1 1 calc R U . . .
N2B N 0.22740(5) 0.60081(13) 0.45075(7) 0.0445(3) Uani 1 1 d . . . . .
H2B H 0.1927 0.6099 0.4164 0.053 Uiso 1 1 calc R U . . .
N3B N 0.19771(6) 0.52635(16) 0.52995(11) 0.0601(5) Uani 1 1 d . . . . .
C1B C 0.23406(6) 0.8071(2) 0.61367(8) 0.0562(5) Uani 1 1 d . . . . .
H1B3 H 0.2665 0.7810 0.6472 0.067 Uiso 1 1 calc R U . . .
H1B4 H 0.2116 0.8170 0.6360 0.067 Uiso 1 1 calc R U . . .
C2B C 0.21516(6) 0.6080(2) 0.58280(10) 0.0577(6) Uani 1 1 d . . . . .
H2B3 H 0.2497 0.5898 0.6132 0.069 Uiso 1 1 calc R U . . .
H2B4 H 0.1950 0.6022 0.6087 0.069 Uiso 1 1 calc R U . . .
C3B C 0.22830(7) 0.50775(17) 0.49512(14) 0.0599(6) Uani 1 1 d . . . . .
H3B1 H 0.2172 0.4389 0.4682 0.072 Uiso 1 1 calc R U . . .
H3B2 H 0.2628 0.4957 0.5281 0.072 Uiso 1 1 calc R U . . .
C4B C 0.25981(7) 0.5836(2) 0.41593(10) 0.0578(5) Uani 1 1 d . . . . .
H4B1 H 0.2450 0.5274 0.3802 0.069 Uiso 1 1 calc R U . . .
H4B2 H 0.2925 0.5557 0.4477 0.069 Uiso 1 1 calc R U . . .
C5B C 0.14478(6) 0.53156(18) 0.48498(13) 0.0609(6) Uani 1 1 d . . . . .
H5B1 H 0.1377 0.4765 0.4487 0.073 Uiso 1 1 calc R U . . .
H5B2 H 0.1372 0.6065 0.4644 0.073 Uiso 1 1 calc R U . . .
C6B C 0.11168(8) 0.50900(18) 0.51888(17) 0.0712(8) Uani 1 1 d . . . . .
H6B1 H 0.1155 0.5690 0.5514 0.085 Uiso 1 1 calc R U . . .
H6B2 H 0.1213 0.4377 0.5435 0.085 Uiso 1 1 calc R U . . .
C7B C 0.05800(9) 0.5028(2) 0.4683(2) 0.0935(12) Uani 1 1 d . . . . .
H7B1 H 0.0499 0.5692 0.4398 0.140 Uiso 1 1 calc R U . . .
H7B2 H 0.0364 0.4993 0.4917 0.140 Uiso 1 1 calc R U . . .
H7B3 H 0.0531 0.4360 0.4407 0.140 Uiso 1 1 calc R U . . .
O1C O 0.02153(3) 0.96254(9) 0.10276(4) 0.02779(19) Uani 1 1 d . . . . .
O2C O -0.00003(4) 1.10924(10) 0.14736(5) 0.0409(3) Uani 1 1 d . . . . .
O3C O 0.18700(3) 0.82530(11) 0.42499(5) 0.0391(3) Uani 1 1 d . . . . .
O4C O 0.12339(3) 0.81685(10) 0.45371(5) 0.0339(2) Uani 1 1 d . . . . .
C1C C 0.02031(4) 1.01755(12) 0.15082(6) 0.0256(2) Uani 1 1 d . . . . .
C2C C 0.04902(4) 0.96707(12) 0.21932(6) 0.0253(2) Uani 1 1 d . . . . .
C3C C 0.10019(5) 0.96119(15) 0.24079(7) 0.0363(3) Uani 1 1 d . . . . .
H3C H 0.1147 0.9854 0.2121 0.044 Uiso 1 1 calc R U . . .
C4C C 0.13012(4) 0.92034(14) 0.30369(6) 0.0346(3) Uani 1 1 d . . . . .
H4C H 0.1649 0.9176 0.3180 0.041 Uiso 1 1 calc R U . . .
C5C C 0.10934(4) 0.88355(11) 0.34573(6) 0.0242(2) Uani 1 1 d . . . . .
C6C C 0.05817(4) 0.88891(10) 0.32421(5) 0.0222(2) Uani 1 1 d . . . . .
H6C H 0.0438 0.8636 0.3529 0.027 Uiso 1 1 calc R U . . .
C7C C 0.02737(4) 0.93100(10) 0.26090(5) 0.0207(2) Uani 1 1 d . . . . .
C8C C 0.14204(4) 0.83806(11) 0.41404(6) 0.0255(2) 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 0.0030 0.0010 '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 0.0050 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3420 0.9560 '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 . 5_575
N2A Ni1A N1A 93.99(5) . .
N2A Ni1A N1A 86.01(5) 5_575 .
N2A Ni1A N1A 86.01(5) . 5_575
N2A Ni1A N1A 93.99(5) 5_575 5_575
N1A Ni1A N1A 180.0 . 5_575
N2A Ni1A O1C 88.12(4) . .
N2A Ni1A O1C 91.88(4) 5_575 .
N1A Ni1A O1C 90.66(5) . .
N1A Ni1A O1C 89.34(5) 5_575 .
N2A Ni1A O1C 91.88(4) . 5_575
N2A Ni1A O1C 88.12(4) 5_575 5_575
N1A Ni1A O1C 89.33(5) . 5_575
N1A Ni1A O1C 90.67(5) 5_575 5_575
O1C Ni1A O1C 180.0 . 5_575
C2A1 N1A C1A 110.3(3) . .
C1A N1A C2A2 122.0(4) . .
C2A1 N1A Ni1A 116.8(3) . .
C1A N1A Ni1A 104.53(9) . .
C2A2 N1A Ni1A 106.4(4) . .
C2A1 N1A H1A 108.3 . .
C1A N1A H1A 108.3 . .
Ni1A N1A H1A 108.3 . .
C3A2 N2A C4A 108.6(10) . .
C4A N2A C3A1 116.7(4) . .
C3A2 N2A Ni1A 117.2(9) . .
C4A N2A Ni1A 106.14(10) . .
C3A1 N2A Ni1A 112.0(4) . .
C4A N2A H2A 107.2 . .
C3A1 N2A H2A 107.2 . .
Ni1A N2A H2A 107.2 . .
N1A C1A C4A 108.66(12) . 5_575
N1A C1A H1A1 110.0 . .
C4A C1A H1A1 110.0 5_575 .
N1A C1A H1A2 110.0 . .
C4A C1A H1A2 110.0 5_575 .
H1A1 C1A H1A2 108.3 . .
N2A C4A C1A 108.62(13) . 5_575
N2A C4A H4A1 110.0 . .
C1A C4A H4A1 110.0 5_575 .
N2A C4A H4A2 110.0 . .
C1A C4A H4A2 110.0 5_575 .
H4A1 C4A H4A2 108.3 . .
C3A1 N3A1 C5A1 115.3(6) . .
C3A1 N3A1 C2A1 115.4(8) . .
C5A1 N3A1 C2A1 113.9(5) . .
N1A C2A1 N3A1 111.9(5) . .
N1A C2A1 H2A1 109.2 . .
N3A1 C2A1 H2A1 109.2 . .
N1A C2A1 H2A2 109.2 . .
N3A1 C2A1 H2A2 109.2 . .
H2A1 C2A1 H2A2 107.9 . .
N3A1 C3A1 N2A 113.7(7) . .
N3A1 C3A1 H3A1 108.8 . .
N2A C3A1 H3A1 108.8 . .
N3A1 C3A1 H3A2 108.8 . .
N2A C3A1 H3A2 108.8 . .
H3A1 C3A1 H3A2 107.7 . .
N3A1 C5A1 C6A1 114.0(4) . .
N3A1 C5A1 H5A1 108.7 . .
C6A1 C5A1 H5A1 108.7 . .
N3A1 C5A1 H5A2 108.7 . .
C6A1 C5A1 H5A2 108.7 . .
H5A1 C5A1 H5A2 107.6 . .
C5A1 C6A1 C7A1 111.0(3) . .
C5A1 C6A1 H6A1 109.4 . .
C7A1 C6A1 H6A1 109.4 . .
C5A1 C6A1 H6A2 109.4 . .
C7A1 C6A1 H6A2 109.4 . .
H6A1 C6A1 H6A2 108.0 . .
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 . .
C3A2 N3A2 C2A2 117.3(15) . .
C3A2 N3A2 C5A2 114.8(14) . .
C2A2 N3A2 C5A2 116.2(11) . .
N3A2 C2A2 N1A 118.4(9) . .
N3A2 C2A2 H2A3 107.7 . .
N1A C2A2 H2A3 107.7 . .
N3A2 C2A2 H2A4 107.7 . .
N1A C2A2 H2A4 107.7 . .
H2A3 C2A2 H2A4 107.1 . .
N2A C3A2 N3A2 113.7(18) . .
N2A C3A2 H3A3 108.8 . .
N3A2 C3A2 H3A3 108.8 . .
N2A C3A2 H3A4 108.8 . .
N3A2 C3A2 H3A4 108.8 . .
H3A3 C3A2 H3A4 107.7 . .
C6A2 C5A2 N3A2 115.1(10) . .
C6A2 C5A2 H5A3 108.5 . .
N3A2 C5A2 H5A3 108.5 . .
C6A2 C5A2 H5A4 108.5 . .
N3A2 C5A2 H5A4 108.5 . .
H5A3 C5A2 H5A4 107.5 . .
C5A2 C6A2 C7A2 108.9(9) . .
C5A2 C6A2 H6A3 109.9 . .
C7A2 C6A2 H6A3 109.9 . .
C5A2 C6A2 H6A4 109.9 . .
C7A2 C6A2 H6A4 109.9 . .
H6A3 C6A2 H6A4 108.3 . .
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 . .
N2B Ni2B N2B 180.0 7_566 .
N2B Ni2B N1B 86.08(6) 7_566 .
N2B Ni2B N1B 93.91(6) . .
N2B Ni2B N1B 93.92(6) 7_566 7_566
N2B Ni2B N1B 86.09(6) . 7_566
N1B Ni2B N1B 180.0 . 7_566
N2B Ni2B O3C 88.32(6) 7_566 7_566
N2B Ni2B O3C 91.68(6) . 7_566
N1B Ni2B O3C 88.27(5) . 7_566
N1B Ni2B O3C 91.73(5) 7_566 7_566
N2B Ni2B O3C 91.68(6) 7_566 .
N2B Ni2B O3C 88.32(6) . .
N1B Ni2B O3C 91.73(4) . .
N1B Ni2B O3C 88.27(5) 7_566 .
O3C Ni2B O3C 180.0 7_566 .
C1B N1B C2B 114.51(15) . .
C1B N1B Ni2B 105.41(11) . .
C2B N1B Ni2B 113.83(12) . .
C1B N1B H1B 107.6 . .
C2B N1B H1B 107.6 . .
Ni2B N1B H1B 107.6 . .
C3B N2B C4B 113.86(17) . .
C3B N2B Ni2B 113.30(14) . .
C4B N2B Ni2B 104.86(12) . .
C3B N2B H2B 108.2 . .
C4B N2B H2B 108.2 . .
Ni2B N2B H2B 108.2 . .
C3B N3B C2B 116.40(16) . .
C3B N3B C5B 112.7(2) . .
C2B N3B C5B 116.00(19) . .
N1B C1B C4B 108.57(14) . 7_566
N1B C1B H1B3 110.0 . .
C4B C1B H1B3 110.0 7_566 .
N1B C1B H1B4 110.0 . .
C4B C1B H1B4 110.0 7_566 .
H1B3 C1B H1B4 108.4 . .
N3B C2B N1B 114.52(15) . .
N3B C2B H2B3 108.6 . .
N1B C2B H2B3 108.6 . .
N3B C2B H2B4 108.6 . .
N1B C2B H2B4 108.6 . .
H2B3 C2B H2B4 107.6 . .
N3B C3B N2B 113.51(16) . .
N3B C3B H3B1 108.9 . .
N2B C3B H3B1 108.9 . .
N3B C3B H3B2 108.9 . .
N2B C3B H3B2 108.9 . .
H3B1 C3B H3B2 107.7 . .
N2B C4B C1B 109.10(17) . 7_566
N2B C4B H4B1 109.9 . .
C1B C4B H4B1 109.9 7_566 .
N2B C4B H4B2 109.9 . .
C1B C4B H4B2 109.9 7_566 .
H4B1 C4B H4B2 108.3 . .
N3B C5B C6B 113.6(2) . .
N3B C5B H5B1 108.9 . .
C6B C5B H5B1 108.9 . .
N3B C5B H5B2 108.9 . .
C6B C5B H5B2 108.9 . .
H5B1 C5B H5B2 107.7 . .
C5B C6B C7B 110.6(3) . .
C5B C6B H6B1 109.5 . .
C7B C6B H6B1 109.5 . .
C5B C6B H6B2 109.5 . .
C7B C6B H6B2 109.5 . .
H6B1 C6B H6B2 108.1 . .
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 . .
C1C O1C Ni1A 133.07(9) . .
C8C O3C Ni2B 136.14(9) . .
O2C C1C O1C 126.55(11) . .
O2C C1C C2C 118.10(12) . .
O1C C1C C2C 115.28(12) . .
C7C C2C C3C 120.09(11) . .
C7C C2C C1C 123.90(10) . .
C3C C2C C1C 115.98(11) . .
C4C C3C C2C 120.66(12) . .
C4C C3C H3C 119.7 . .
C2C C3C H3C 119.7 . .
C5C C4C C3C 120.20(11) . .
C5C C4C H4C 119.9 . .
C3C C4C H4C 119.9 . .
C4C C5C C6C 119.19(11) . .
C4C C5C C8C 120.07(10) . .
C6C C5C C8C 120.74(11) . .
C5C C6C C7C 121.34(11) . .
C5C C6C H6C 119.3 . .
C7C C6C H6C 119.3 . .
C2C C7C C6C 118.52(10) . .
C2C C7C C7C 122.08(11) . 2
C6C C7C C7C 119.34(12) . 2
O4C C8C O3C 126.08(11) . .
O4C C8C C5C 119.01(10) . .
O3C C8C C5C 114.91(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1A N2A 2.0518(12) .
Ni1A N2A 2.0519(12) 5_575
Ni1A N1A 2.0638(12) .
Ni1A N1A 2.0639(12) 5_575
Ni1A O1C 2.1325(10) .
Ni1A O1C 2.1326(10) 5_575
N1A C2A1 1.412(6) .
N1A C1A 1.490(2) .
N1A C2A2 1.636(10) .
N1A H1A 1.0000 .
N2A C3A2 1.329(19) .
N2A C4A 1.464(2) .
N2A C3A1 1.564(10) .
N2A H2A 1.0000 .
C1A C4A 1.514(3) 5_575
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C4A C1A 1.514(3) 5_575
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
N3A1 C3A1 1.460(10) .
N3A1 C5A1 1.463(10) .
N3A1 C2A1 1.481(9) .
C2A1 H2A1 0.9900 .
C2A1 H2A2 0.9900 .
C3A1 H3A1 0.9900 .
C3A1 H3A2 0.9900 .
C5A1 C6A1 1.526(5) .
C5A1 H5A1 0.9900 .
C5A1 H5A2 0.9900 .
C6A1 C7A1 1.531(6) .
C6A1 H6A1 0.9900 .
C6A1 H6A2 0.9900 .
C7A1 H7A1 0.9800 .
C7A1 H7A2 0.9800 .
C7A1 H7A3 0.9800 .
N3A2 C3A2 1.35(2) .
N3A2 C2A2 1.394(16) .
N3A2 C5A2 1.500(19) .
C2A2 H2A3 0.9900 .
C2A2 H2A4 0.9900 .
C3A2 H3A3 0.9900 .
C3A2 H3A4 0.9900 .
C5A2 C6A2 1.475(14) .
C5A2 H5A3 0.9900 .
C5A2 H5A4 0.9900 .
C6A2 C7A2 1.540(13) .
C6A2 H6A3 0.9900 .
C6A2 H6A4 0.9900 .
C7A2 H7A4 0.9800 .
C7A2 H7A5 0.9800 .
C7A2 H7A6 0.9800 .
Ni2B N2B 2.0556(16) 7_566
Ni2B N2B 2.0557(16) .
Ni2B N1B 2.0594(13) .
Ni2B N1B 2.0595(13) 7_566
Ni2B O3C 2.1162(12) 7_566
Ni2B O3C 2.1162(11) .
N1B C1B 1.468(3) .
N1B C2B 1.485(3) .
N1B H1B 1.0000 .
N2B C3B 1.478(3) .
N2B C4B 1.480(3) .
N2B H2B 1.0000 .
N3B C3B 1.435(3) .
N3B C2B 1.444(3) .
N3B C5B 1.471(2) .
C1B C4B 1.510(3) 7_566
C1B H1B3 0.9900 .
C1B H1B4 0.9900 .
C2B H2B3 0.9900 .
C2B H2B4 0.9900 .
C3B H3B1 0.9900 .
C3B H3B2 0.9900 .
C4B C1B 1.510(3) 7_566
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
C5B C6B 1.492(3) .
C5B H5B1 0.9900 .
C5B H5B2 0.9900 .
C6B C7B 1.521(4) .
C6B H6B1 0.9900 .
C6B H6B2 0.9900 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
O1C C1C 1.2636(16) .
O2C C1C 1.2425(18) .
O3C C8C 1.2667(15) .
O4C C8C 1.2446(17) .
C1C C2C 1.5179(16) .
C2C C7C 1.3943(17) .
C2C C3C 1.3955(16) .
C3C C4C 1.3886(18) .
C3C H3C 0.9500 .
C4C C5C 1.3865(19) .
C4C H4C 0.9500 .
C5C C6C 1.3950(15) .
C5C C8C 1.5143(16) .
C6C C7C 1.4063(15) .
C6C H6C 0.9500 .
C7C C7C 1.494(2) 2
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 O4C 1.00 2.22 2.9759(16) 131.3 6_575
N2A H2A O2C 1.00 1.93 2.8568(17) 152.5 5_575
N1B H1B O4C 1.00 2.02 2.9372(18) 151.6 .
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
C2A1 N1A C1A C4A -168.7(3) 5_575
C2A2 N1A C1A C4A -162.8(6) 5_575
Ni1A N1A C1A C4A -42.36(14) 5_575
C3A2 N2A C4A C1A 167.9(9) 5_575
C3A1 N2A C4A C1A 166.8(5) 5_575
Ni1A N2A C4A C1A 41.11(14) 5_575
C1A N1A C2A1 N3A1 178.3(5) .
Ni1A N1A C2A1 N3A1 59.2(6) .
C3A1 N3A1 C2A1 N1A -72.4(8) .
C5A1 N3A1 C2A1 N1A 64.3(7) .
C5A1 N3A1 C3A1 N2A -64.7(10) .
C2A1 N3A1 C3A1 N2A 71.4(9) .
C4A N2A C3A1 N3A1 -178.4(6) .
Ni1A N2A C3A1 N3A1 -55.7(9) .
C3A1 N3A1 C5A1 C6A1 -55.8(8) .
C2A1 N3A1 C5A1 C6A1 167.5(5) .
N3A1 C5A1 C6A1 C7A1 -174.1(5) .
C3A2 N3A2 C2A2 N1A -68.2(18) .
C5A2 N3A2 C2A2 N1A 73.1(15) .
C1A N1A C2A2 N3A2 170.2(9) .
Ni1A N1A C2A2 N3A2 50.7(12) .
C4A N2A C3A2 N3A2 177.3(12) .
Ni1A N2A C3A2 N3A2 -62.5(17) .
C2A2 N3A2 C3A2 N2A 72.1(19) .
C5A2 N3A2 C3A2 N2A -69.7(18) .
C3A2 N3A2 C5A2 C6A2 -122.2(18) .
C2A2 N3A2 C5A2 C6A2 95.5(17) .
N3A2 C5A2 C6A2 C7A2 179.3(10) .
C2B N1B C1B C4B 167.58(14) 7_566
Ni2B N1B C1B C4B 41.69(15) 7_566
C3B N3B C2B N1B 69.9(2) .
C5B N3B C2B N1B -66.3(2) .
C1B N1B C2B N3B -176.19(14) .
Ni2B N1B C2B N3B -54.82(16) .
C2B N3B C3B N2B -72.1(2) .
C5B N3B C3B N2B 65.5(2) .
C4B N2B C3B N3B 178.54(17) .
Ni2B N2B C3B N3B 58.8(2) .
C3B N2B C4B C1B -166.00(16) 7_566
Ni2B N2B C4B C1B -41.61(15) 7_566
C3B N3B C5B C6B 158.81(18) .
C2B N3B C5B C6B -63.4(2) .
N3B C5B C6B C7B -173.61(19) .
Ni1A O1C C1C O2C 8.7(2) .
Ni1A O1C C1C C2C -168.15(8) .
O2C C1C C2C C7C 66.16(19) .
O1C C1C C2C C7C -116.74(14) .
O2C C1C C2C C3C -111.80(16) .
O1C C1C C2C C3C 65.30(17) .
C7C C2C C3C C4C -0.5(2) .
C1C C2C C3C C4C 177.56(15) .
C2C C3C C4C C5C 0.8(3) .
C3C C4C C5C C6C -0.5(2) .
C3C C4C C5C C8C 179.43(15) .
C4C C5C C6C C7C -0.1(2) .
C8C C5C C6C C7C 179.97(12) .
C3C C2C C7C C6C -0.1(2) .
C1C C2C C7C C6C -177.99(12) .
C3C C2C C7C C7C -177.30(11) 2
C1C C2C C7C C7C 4.83(18) 2
C5C C6C C7C C2C 0.41(19) .
C5C C6C C7C C7C 177.68(10) 2
Ni2B O3C C8C O4C 9.5(3) .
Ni2B O3C C8C C5C -170.51(11) .
C4C C5C C8C O4C 172.26(14) .
C6C C5C C8C O4C -7.8(2) .
C4C C5C C8C O3C -7.7(2) .
C6C C5C C8C O3C 172.17(13) .
