#------------------------------------------------------------------------------
#$Date: 2019-10-28 14:43:16 +0200 (Mon, 28 Oct 2019) $
#$Revision: 220100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/47/7234785.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_7234785
loop_
_publ_author_name
'J. M. Bermudez-Garcia'
'M. Sanchez-Andujar'
'S. Yanez-Vilar'
'S. Castro-Garcia'
'R. Artiaga'
'J. Lopez-Beceiro'
'L. Botana'
'A. Alegria'
'M. A. Senaris-Rodriguez'
_publ_section_title
;
 Multiple phase and dielectric transitions on a novel multi-sensitive
 [TPrA][M(dca)3] (M: Fe2+, Co2+ and Ni2+) hybrid inorganic-organic
 perovskite family
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4889
_journal_page_last               4898
_journal_paper_doi               10.1039/C6TC00723F
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C18 H28 N10 Ni'
_chemical_formula_weight         443
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.1299(5)
_cell_length_b                   22.9364(6)
_cell_length_c                   22.6975(6)
_cell_measurement_temperature    300(2)
_cell_volume                     8917.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1158
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            84174
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.8205
_exptl_absorpt_correction_T_min  0.7750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1249P)²+16.5030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2257
_reflns_number_gt                4881
_reflns_number_total             7354
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6tc00723f4.cif
_cod_data_source_block           '[TPA][Ni(dca)3]300K'
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               7234785
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C36 C 0.8185(5) 0.4996(7) 0.7441(4) 0.136(6) Uani 1 1 d . . .
N27 N 1.2697(11) 0.2811(10) 1.0501(8) 0.121(9) Uani 0.50 1 d P . .
C38 C 0.3129(7) 0.8811(5) 0.8414(5) 0.164(6) Uani 1 1 d . . .
H38A H 0.2874 0.9130 0.8609 0.246 Uiso 1 1 calc R . .
H38B H 0.3481 0.8961 0.8121 0.246 Uiso 1 1 calc R . .
H38C H 0.3416 0.8586 0.8697 0.246 Uiso 1 1 calc R . .
C41 C 0.7811(13) 0.4654(9) 0.4763(9) 0.087(6) Uani 0.50 1 d P . .
C37 C 0.8137(12) 0.4320(10) 0.4534(9) 0.098(6) Uani 0.50 1 d P . .
C37B C 0.8508(12) 0.4266(8) 0.4954(8) 0.087(6) Uani 0.50 1 d P . .
C45 C 0.8309(13) 0.5862(8) 0.5651(8) 0.089(6) Uani 0.50 1 d P . .
C43 C 0.7763(11) 0.5370(7) 0.5807(8) 0.069(5) Uani 0.50 1 d P . .
C44 C 0.7896(12) 0.4214(10) 0.9005(9) 0.119(8) Uani 0.55 1 d P . .
C10A C 0.8044(8) 0.4673(5) 0.9375(5) 0.134(5) Uani 1 1 d . . .
N26 N 0.7521(8) 0.4591(7) 0.7529(9) 0.143(9) Uani 0.50 1 d P . .
C2 C 0.2858(5) 0.7023(4) 0.2266(4) 0.089(3) Uani 1 1 d . . .
H2A H 0.3098 0.6837 0.2605 0.107 Uiso 1 1 calc R . .
H2B H 0.2512 0.6737 0.2091 0.107 Uiso 1 1 calc R . .
N27B N 1.2672(10) 0.2337(11) 1.0498(10) 0.136(11) Uani 0.50 1 d P . .
N28 N 1.2500 0.5000 0.7974(6) 0.233(12) Uani 1 2 d S . .
C41B C 0.8260(12) 0.4685(7) 0.5056(7) 0.062(4) Uani 0.50 1 d P . .
C54B C 0.7799(11) 0.5911(8) 0.5911(8) 0.080(5) Uani 0.50 1 d P . .
C43B C 0.8079(10) 0.5449(8) 0.5481(8) 0.064(4) Uani 0.50 1 d P . .
C44A C 0.8409(16) 0.4324(14) 0.9286(17) 0.168(15) Uani 0.45 1 d P . .
Ni1 Ni 1.02084(4) 0.25574(3) 0.99330(3) 0.0296(2) Uani 1 1 d . . .
Ni2 Ni 1.00265(3) 0.50585(3) 0.74328(3) 0.0292(2) Uani 1 1 d . . .
N3 N 1.0336(3) 0.1691(2) 0.9664(2) 0.0445(12) Uani 1 1 d . . .
N6 N 1.0345(3) 0.2842(2) 0.9068(2) 0.0426(11) Uani 1 1 d . . .
N4 N 1.0050(3) 0.2278(2) 1.0797(2) 0.0413(11) Uani 1 1 d . . .
N9 N 1.0091(3) 0.4193(2) 0.7709(2) 0.0408(11) Uani 1 1 d . . .
N5 N 0.9906(3) 0.6584(2) 0.9775(2) 0.0455(12) Uani 1 1 d . . .
N7 N 1.1221(3) 0.5101(3) 0.7515(2) 0.0567(15) Uani 1 1 d . . .
N10 N 0.9941(3) 0.5328(2) 0.8312(2) 0.0474(13) Uani 1 1 d . . .
C14 C 1.0233(3) 0.3747(2) 0.7906(2) 0.0368(13) Uani 1 1 d . . .
C13 C 1.0360(4) 0.3783(3) 0.5495(2) 0.0428(14) Uani 1 1 d . . .
C15 C 1.0070(3) 0.7077(2) 0.6249(3) 0.0368(13) Uani 1 1 d . . .
C16 C 1.0114(3) 0.6376(2) 0.6949(2) 0.0370(13) Uani 1 1 d . . .
N11 N 1.0031(3) 0.5920(2) 0.7147(2) 0.0462(12) Uani 1 1 d . . .
N100 N 1.0222(3) 0.6909(2) 0.6782(2) 0.0568(15) Uani 1 1 d . . .
N1 N 1.1413(3) 0.2599(2) 1.0073(2) 0.0519(14) Uani 1 1 d . . .
N23 N 1.0421(4) 0.3222(2) 0.8064(2) 0.0610(16) Uani 1 1 d . . .
C17 C 0.9931(4) 0.5495(2) 0.8783(3) 0.0459(15) Uani 1 1 d . . .
N2 N 0.9004(3) 0.2519(2) 0.9803(2) 0.0476(12) Uani 1 1 d . . .
N18 N 0.2371(4) 0.7500 0.7500 0.051(2) Uani 1 2 d S . .
N8 N 0.8801(3) 0.5016(2) 0.7389(2) 0.0538(14) Uani 1 1 d . . .
C35 C 1.0363(3) 0.3043(2) 0.8607(2) 0.0378(13) Uani 1 1 d . . .
N19 N 0.9905(5) 0.5620(2) 0.9333(3) 0.096(3) Uani 1 1 d . . .
C20 C 0.9915(4) 0.6144(3) 0.9544(2) 0.0440(14) Uani 1 1 d . . .
C21 C 1.0253(4) 0.4546(2) 0.6127(3) 0.0446(15) Uani 1 1 d . . .
N21 N 1.0430(4) 0.4331(2) 0.5615(2) 0.0716(19) Uani 1 1 d . . .
C23 C 0.1835(4) 0.7200(3) 0.7939(3) 0.0630(19) Uani 1 1 d . . .
H23A H 0.1507 0.7496 0.8118 0.076 Uiso 1 1 calc R . .
H23B H 0.1495 0.6939 0.7722 0.076 Uiso 1 1 calc R . .
C24 C 0.2897(4) 0.7928(4) 0.7798(3) 0.075(2) Uani 1 1 d . . .
H24A H 0.3245 0.8090 0.7503 0.090 Uiso 1 1 calc R . .
H24B H 0.3218 0.7716 0.8078 0.090 Uiso 1 1 calc R . .
C22 C 0.2211(5) 0.6857(4) 0.8425(4) 0.099(3) Uani 1 1 d . . .
H22A H 0.2562 0.6569 0.8259 0.119 Uiso 1 1 calc R . .
H22B H 0.2515 0.7116 0.8673 0.119 Uiso 1 1 calc R . .
C25 C 0.2519(6) 0.8426(4) 0.8118(4) 0.107(3) Uani 1 1 d . . .
H25A H 0.2164 0.8274 0.8414 0.129 Uiso 1 1 calc R . .
H25B H 0.2217 0.8657 0.7842 0.129 Uiso 1 1 calc R . .
N12 N 1.0118(3) 0.4775(2) 0.6558(2) 0.0486(13) Uani 1 1 d . . .
N30 N 0.7500 0.5000 0.5273(3) 0.0453(17) Uani 1 2 d S . .
C26 C 1.2025(4) 0.2582(4) 1.0221(3) 0.077(2) Uani 1 1 d . . .
C28 C 0.8374(4) 0.2535(4) 0.9707(4) 0.081(3) Uani 1 1 d . . .
C29 C 1.1827(5) 0.5054(4) 0.7692(4) 0.088(3) Uani 1 1 d . . .
C30 C 0.1598(6) 0.6559(5) 0.8787(5) 0.137(5) Uani 1 1 d . . .
H30A H 0.1843 0.6346 0.9101 0.205 Uiso 1 1 calc R . .
H30B H 0.1308 0.6296 0.8543 0.205 Uiso 1 1 calc R . .
H30C H 0.1251 0.6846 0.8950 0.205 Uiso 1 1 calc R . .
C31 C 0.8443(5) 0.6255(4) 0.6145(4) 0.095(3) Uani 1 1 d . . .
C42 C 0.8869(6) 0.3996(4) 0.4386(4) 0.100(3) Uani 1 1 d . . .
N14 N 0.2354(4) 0.7500 0.2500 0.0358(15) Uani 1 2 d S . .
C1 C 0.1841(5) 0.7730(4) 0.2016(4) 0.091(3) Uani 1 1 d . . .
H1A H 0.2186 0.7868 0.1707 0.110 Uiso 1 1 calc R . .
H1B H 0.1561 0.7398 0.1856 0.110 Uiso 1 1 calc R . .
C4 C 0.3909(5) 0.6613(4) 0.1655(4) 0.089(3) Uani 1 1 d . . .
H4A H 0.4300 0.6734 0.1378 0.133 Uiso 1 1 calc R . .
H4B H 0.3563 0.6340 0.1470 0.133 Uiso 1 1 calc R . .
H4C H 0.4156 0.6432 0.1988 0.133 Uiso 1 1 calc R . .
C3 C 0.3464(5) 0.7123(4) 0.1853(5) 0.114(4) Uani 1 1 d . . .
H3A H 0.3827 0.7399 0.2025 0.136 Uiso 1 1 calc R . .
H3B H 0.3236 0.7307 0.1509 0.136 Uiso 1 1 calc R . .
C6 C 0.0849(5) 0.8363(3) 0.1575(3) 0.074(2) Uiso 1 1 d . . .
H6A H 0.0490 0.8665 0.1684 0.111 Uiso 1 1 calc R . .
H6B H 0.0566 0.8039 0.1413 0.111 Uiso 1 1 calc R . .
H6C H 0.1208 0.8509 0.1286 0.111 Uiso 1 1 calc R . .
C5 C 0.1292(6) 0.8166(5) 0.2108(5) 0.137(5) Uani 1 1 d . . .
H5A H 0.1556 0.8502 0.2275 0.164 Uiso 1 1 calc R . .
H5B H 0.0919 0.8030 0.2398 0.164 Uiso 1 1 calc R . .
N13 N 0.7500 0.5000 0.9772(3) 0.0485(18) Uani 1 2 d S . .
C8 C 0.6554(7) 0.4752(5) 1.0560(5) 0.145(5) Uani 1 1 d . . .
H8A H 0.6132 0.4967 1.0376 0.175 Uiso 1 1 calc R . .
H8B H 0.6830 0.5020 1.0817 0.175 Uiso 1 1 calc R . .
C7 C 0.7064(6) 0.4568(4) 1.0123(4) 0.105(3) Uani 1 1 d . . .
H7A H 0.6766 0.4330 0.9850 0.126 Uiso 1 1 calc R . .
H7B H 0.7444 0.4313 1.0308 0.126 Uiso 1 1 calc R . .
C9 C 0.6210(6) 0.4278(4) 1.0928(4) 0.099(3) Uani 1 1 d . . .
H9A H 0.5867 0.4445 1.1217 0.148 Uiso 1 1 calc R . .
H9B H 0.6621 0.4069 1.1124 0.148 Uiso 1 1 calc R . .
H9C H 0.5922 0.4015 1.0681 0.148 Uiso 1 1 calc R . .
C11 C 0.8707(7) 0.3928(5) 0.8815(5) 0.123(4) 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 0.0033 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'
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
N8 C36 N26 143.5(16) . .
N8 C36 N26 139.8(15) . 2_665
N26 C36 N26 76.5(12) . 2_665
N27B N27 C28 65.2(16) . 6_657
N27B N27 C26 66.1(16) . .
C28 N27 C26 110.8(13) 6_657 .
C41B C41 C37 89(2) . .
C41B C41 N30 74.2(18) . .
C37 C41 N30 158(2) . .
N30 C41 C37B 111.2(17) . .
C41B C41 C41 111(2) . 2_665
C37 C41 C41 151.2(17) . 2_665
N30 C41 C41 50.4(7) . 2_665
C37B C41 C41 155(2) . 2_665
C41 C37 C37B 88(2) . .
C41 C37 C42 153(2) . .
C37B C37 C42 70.7(16) . .
C41B C37 C42 110.1(18) . .
C41B C37B C37 82.2(18) . .
C41B C37B C42 133.7(18) . .
C37 C37B C42 65.0(16) . .
C41 C37B C42 107.6(15) . .
C54B C45 C43B 89.6(19) . .
C54B C45 C31 68.7(15) . .
C43B C45 C31 150(2) . .
C54B C45 C43 55.9(14) . .
C31 C45 C43 112.4(16) . .
C43B C43 C54B 85.9(18) . .
C43B C43 N30 69.8(18) . .
C54B C43 N30 134.3(16) . .
C45 C43 N30 114.1(15) . .
C43B C43 C43 116.4(19) . 2_665
C54B C43 C43 153(2) . 2_665
C45 C43 C43 162.2(18) . 2_665
N30 C43 C43 51.6(6) . 2_665
C44A C44 C11 64.0(19) . .
C10A C44 C11 108.7(15) . .
C44A C10A C44 53(2) . .
C44A C10A N13 152(3) . .
C44 C10A N13 129.6(15) . .
C36 N26 C36 101.5(10) . 2_665
C36 N26 N26 53.3(9) . 2_665
C36 N26 N26 50.2(8) 2_665 2_665
C3 C2 N14 122.8(8) . .
N27 N27B C28 68.6(15) . 6_657
N27 N27B C26 68.3(18) . .
C28 N27B C26 114.3(14) 6_657 .
C29 N28 C29 122.2(13) 2_765 .
C41 C41B C37B 95(2) . .
C37B C41B C37 51.1(13) . .
C41 C41B N30 67.1(18) . .
C37B C41B N30 143.8(18) . .
C37 C41B N30 113.4(18) . .
C41 C41B C43B 105(2) . .
C37B C41B C43B 159(2) . .
C37 C41B C43B 149(2) . .
C45 C54B C43 80.3(16) . .
C45 C54B C31 68.7(16) . .
C43 C54B C31 129.5(18) . .
C43 C54B C43B 37.9(9) . .
C31 C54B C43B 111.9(16) . .
C43 C43B C45 96(2) . .
C43 C43B N30 74.5(16) . .
C45 C43B N30 160(2) . .
C43 C43B C54B 56.3(15) . .
N30 C43B C54B 118.1(14) . .
C43 C43B C41B 107(2) . .
C45 C43B C41B 149(2) . .
N30 C43B C41B 50.1(8) . .
C54B C43B C41B 163.5(16) . .
C10A C44A C44 79(3) . .
C10A C44A C11 145(4) . .
C44 C44A C11 74(2) . .
N4 Ni1 N6 178.93(19) . .
N4 Ni1 N2 89.5(2) . .
N6 Ni1 N2 89.5(2) . .
N4 Ni1 N5 88.84(19) . 5_767
N6 Ni1 N5 90.80(19) . 5_767
N2 Ni1 N5 89.5(2) . 5_767
N4 Ni1 N1 90.0(2) . .
N6 Ni1 N1 91.0(2) . .
N2 Ni1 N1 179.4(2) . .
N5 Ni1 N1 90.1(2) 5_767 .
N4 Ni1 N3 89.75(19) . .
N6 Ni1 N3 90.62(18) . .
N2 Ni1 N3 91.29(19) . .
N5 Ni1 N3 178.35(19) 5_767 .
N1 Ni1 N3 89.1(2) . .
N7 Ni2 N11 88.8(2) . .
N7 Ni2 N9 88.0(2) . .
N11 Ni2 N9 176.70(19) . .
N7 Ni2 N10 88.2(2) . .
N11 Ni2 N10 90.92(19) . .
N9 Ni2 N10 89.90(19) . .
N7 Ni2 N12 91.5(2) . .
N11 Ni2 N12 89.98(19) . .
N9 Ni2 N12 89.18(19) . .
N10 Ni2 N12 179.05(19) . .
N7 Ni2 N8 177.5(2) . .
N11 Ni2 N8 91.9(2) . .
N9 Ni2 N8 91.3(2) . .
N10 Ni2 N8 89.4(2) . .
N12 Ni2 N8 90.9(2) . .
C13 N3 Ni1 175.8(5) 4_556 .
C35 N6 Ni1 172.7(5) . .
C15 N4 Ni1 173.4(5) 8_756 .
C14 N9 Ni2 168.9(5) . .
C20 N5 Ni1 170.0(5) . 5_767
C29 N7 Ni2 162.0(7) . .
C17 N10 Ni2 175.9(5) . .
N9 C14 N23 172.8(6) . .
N3 C13 N21 173.0(6) 4_556 .
N4 C15 N100 173.4(6) 8_765 .
N11 C16 N100 174.0(6) . .
C16 N11 Ni2 171.5(5) . .
C16 N100 C15 121.8(5) . .
C26 N1 Ni1 169.8(6) . .
C14 N23 C35 122.3(5) . .
N10 C17 N19 173.1(7) . .
C28 N2 Ni1 174.6(7) . .
C24 N18 C24 105.9(8) 4_566 .
C24 N18 C23 111.4(4) 4_566 4_566
C24 N18 C23 111.3(4) . 4_566
C24 N18 C23 111.3(4) 4_566 .
C24 N18 C23 111.4(4) . .
C23 N18 C23 105.6(7) 4_566 .
C36 N8 Ni2 170.9(7) . .
N6 C35 N23 173.9(6) . .
C17 N19 C20 124.5(6) . .
N5 C20 N19 173.9(7) . .
N12 C21 N21 174.6(6) . .
C13 N21 C21 122.4(5) . .
C22 C23 N18 117.4(6) . .
N18 C24 C25 117.3(7) . .
C30 C22 C23 110.0(8) . .
C24 C25 C38 111.0(9) . .
C21 N12 Ni2 167.6(5) . .
C41 N30 C41 79.1(14) 2_665 .
C41 N30 C43B 111.7(12) . .
C41 N30 C43B 111.7(12) 2_665 2_665
C41 N30 C43B 96.5(12) . 2_665
C43B N30 C43B 143.5(15) . 2_665
C41 N30 C43 114.7(10) 2_665 .
C41 N30 C43 142.2(12) . .
C43B N30 C43 108.8(12) 2_665 .
C41 N30 C43 142.2(12) 2_665 2_665
C41 N30 C43 114.7(10) . 2_665
C43B N30 C43 108.8(12) . 2_665
C43 N30 C43 76.8(13) . 2_665
C41 N30 C41B 107.2(13) . 2_665
C43B N30 C41B 109.2(8) . 2_665
C43B N30 C41B 82.4(9) 2_665 2_665
C43 N30 C41B 103.6(10) . 2_665
C43 N30 C41B 104.9(10) 2_665 2_665
C41 N30 C41B 107.2(13) 2_665 .
C43B N30 C41B 82.4(9) . .
C43B N30 C41B 109.2(8) 2_665 .
C43 N30 C41B 104.9(10) . .
C43 N30 C41B 103.6(10) 2_665 .
C41B N30 C41B 143.4(15) 2_665 .
N1 C26 N27B 155.4(12) . .
N1 C26 N27 153.9(13) . .
N2 C28 N27B 156.6(13) . 6_557
N2 C28 N27 153.1(13) . 6_557
N7 C29 N28 172.1(11) . .
C2 N14 C2 109.1(8) 4_565 .
C2 N14 C1 110.0(5) 4_565 .
C2 N14 C1 109.7(5) . .
C2 N14 C1 109.7(5) 4_565 4_565
C2 N14 C1 110.0(5) . 4_565
C1 N14 C1 108.4(8) . 4_565
C5 C1 N14 122.7(8) . .
C2 C3 C4 117.1(9) . .
C1 C5 C6 116.0(9) . .
C7 N13 C7 114.6(10) 2_665 .
C7 N13 C10A 107.7(6) 2_665 2_665
C7 N13 C10A 110.3(7) . 2_665
C7 N13 C10A 110.3(7) 2_665 .
C7 N13 C10A 107.7(6) . .
C10A N13 C10A 106.0(12) 2_665 .
C7 C8 C9 115.2(10) . .
C8 C7 N13 120.0(9) . .
C44A C11 C44 42.1(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C36 N8 1.063(10) .
C36 N26 1.482(17) .
C36 N26 1.548(17) 2_665
N27 N27B 1.09(3) .
N27 C28 1.403(19) 6_657
N27 C26 1.415(19) .
C38 C25 1.524(12) .
C41 C41B 1.02(2) .
C41 C37 1.08(2) .
C41 N30 1.50(2) .
C41 C37B 1.55(2) .
C37 C37B 1.15(2) .
C37 C41B 1.47(3) .
C37 C42 1.50(2) .
C37B C41B 1.076(19) .
C37B C42 1.56(2) .
C45 C54B 1.06(2) .
C45 C43B 1.10(2) .
C45 C31 1.46(2) .
C45 C43 1.51(2) .
C43 C43B 0.934(18) .
C43 C54B 1.27(2) .
C43 N30 1.546(16) .
C44 C44A 1.11(3) .
C44 C10A 1.37(2) .
C44 C11 1.60(2) .
C10A C44A 1.03(2) .
C10A N13 1.498(11) .
N26 C36 1.548(17) 2_665
N26 N26 1.88(3) 2_665
C2 C3 1.416(11) .
C2 N14 1.492(8) .
N27B C28 1.367(18) 6_657
N27B C26 1.39(2) .
N28 C29 1.324(10) 2_765
N28 C29 1.324(10) .
C41B N30 1.568(19) .
C54B C31 1.457(18) .
C54B C43B 1.52(2) .
C43B N30 1.506(18) .
C44A C11 1.49(3) .
Ni1 N4 2.080(5) .
Ni1 N6 2.082(5) .
Ni1 N2 2.085(5) .
Ni1 N5 2.088(5) 5_767
Ni1 N1 2.090(6) .
Ni1 N3 2.091(5) .
Ni2 N7 2.057(5) .
Ni2 N11 2.081(5) .
Ni2 N9 2.086(5) .
Ni2 N10 2.094(5) .
Ni2 N12 2.095(5) .
Ni2 N8 2.104(6) .
N3 C13 1.145(7) 4_556
N6 C35 1.143(7) .
N4 C15 1.144(7) 8_756
N9 C14 1.141(7) .
N5 C20 1.137(7) .
N5 Ni1 2.088(5) 5_767
N7 C29 1.119(10) .
N10 C17 1.136(7) .
C14 N23 1.298(7) .
C13 N3 1.145(7) 4_556
C13 N21 1.291(7) .
C15 N4 1.144(7) 8_765
C15 N100 1.296(8) .
C16 N11 1.146(7) .
C16 N100 1.293(7) .
N1 C26 1.103(9) .
N23 C35 1.303(7) .
C17 N19 1.282(8) .
N2 C28 1.102(9) .
N18 C24 1.494(8) 4_566
N18 C24 1.494(8) .
N18 C23 1.520(8) 4_566
N18 C23 1.520(8) .
N19 C20 1.294(8) .
C21 N12 1.133(7) .
C21 N21 1.300(8) .
C23 C22 1.500(10) .
C24 C25 1.500(11) .
C22 C30 1.499(12) .
N30 C41 1.50(2) 2_665
N30 C43B 1.506(18) 2_665
N30 C43 1.546(16) 2_665
N30 C41B 1.568(19) 2_665
C28 N27B 1.367(18) 6_557
C28 N27 1.403(19) 6_557
N14 C2 1.492(8) 4_565
N14 C1 1.502(8) .
N14 C1 1.502(8) 4_565
C1 C5 1.389(12) .
C4 C3 1.467(10) .
C6 C5 1.497(11) .
N13 C7 1.476(9) 2_665
N13 C7 1.476(9) .
N13 C10A 1.498(11) 2_665
C8 C7 1.387(13) .
C8 C9 1.493(12) .
