#------------------------------------------------------------------------------
#$Date: 2022-05-06 01:50:26 +0300 (Fri, 06 May 2022) $
#$Revision: 275085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710200.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_7710200
loop_
_publ_author_name
'Wang, Te'
'Yao, Binling'
'Guo, Zhilin'
'Chang, Xiaoyong'
'Deng, Yi-Fei'
'Zhang, Yuan-Zhu'
_publ_section_title
;
 Self-assembly of Ni(ii) metallacycles (a square and a triangle) supported
 by tetrazine radical bridges
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00221C
_journal_year                    2022
_chemical_formula_moiety         'C93 H63 Cl3 N42 Ni3, 9.294(O), 1.301(C O)'
_chemical_formula_sum            'C94.3 H63 Cl3 N42 Ni3 O10.6'
_chemical_formula_weight         2236.48
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-01-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-01-11 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.7747(6)
_cell_length_b                   19.7747(6)
_cell_length_c                   48.334(2)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      65.01
_cell_measurement_theta_min      2.74
_cell_volume                     16368.3(10)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            41376
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        65.267
_diffrn_reflns_theta_max         65.267
_diffrn_reflns_theta_min         2.737
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dull brownish black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             6855
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00056(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0789
_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)+(0.1852P)²+0.9493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4601
_reflns_number_total             6123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00221c2.cif
_cod_data_source_block           ni3
_cod_original_cell_volume        16368.2(12)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C94.30 H63 Cl3 N42 Ni3 O10.60'
_cod_database_code               7710200
_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_max   0.880
_shelx_estimated_absorpt_t_min   0.727
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(O6)=1-FVAR(1)
 Sof(O1)=0.33333*(1-FVAR(2))
 Sof(O4)=Sof(C32)=FVAR(1)
 Sof(O5)=1-FVAR(2)
 Sof(O3)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C1(H1), C5(H5), C26(H26), C3(H3), C20(H20), C4(H4), C21(H21),
 C2(H2), C12(H12), C22(H22), C29(H29), C13(H13), C23(H23), C16(H16), C28(H28),
 C24(H24), C19(H19), C18(H18), C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ni1 Ni 0.50095(4) 0.11841(4) 0.72607(2) 0.0562(3) Uani 1 1 d . . . . .
Cl1 Cl 0.18049(7) 0.01632(9) 0.73872(3) 0.0947(5) Uani 1 1 d . . . . .
N10 N 0.51958(17) 0.21632(18) 0.68002(6) 0.0545(7) Uani 1 1 d . . . . .
N4 N 0.56441(18) 0.37893(19) 0.72258(6) 0.0561(7) Uani 1 1 d . . . . .
N12 N 0.49165(17) 0.13769(18) 0.68330(6) 0.0556(7) Uani 1 1 d . . . . .
N11 N 0.59422(19) 0.46178(19) 0.76856(6) 0.0578(8) Uani 1 1 d . . . . .
N3 N 0.55981(18) 0.33735(18) 0.69892(6) 0.0552(7) Uani 1 1 d . . . . .
N1 N 0.49933(18) 0.22015(18) 0.72632(6) 0.0562(7) Uani 1 1 d . . . . .
N13 N 0.5455(2) 0.38271(19) 0.76926(6) 0.0607(8) Uani 1 1 d . . . . .
N2 N 0.50604(19) 0.26231(19) 0.74991(6) 0.0592(8) Uani 1 1 d . . . . .
N9 N 0.4969(2) 0.00887(19) 0.73092(7) 0.0652(9) Uani 1 1 d . . . . .
N6 N 0.3240(2) 0.0552(2) 0.73038(7) 0.0697(9) Uani 1 1 d . . . . .
N5 N 0.3858(2) 0.0413(2) 0.73371(6) 0.0638(8) Uani 1 1 d . . . . .
N14 N 0.4320(2) -0.0396(2) 0.74535(7) 0.0712(9) Uani 1 1 d . . . . .
C11 C 0.5380(2) 0.3381(2) 0.74571(8) 0.0546(8) Uani 1 1 d . . . . .
N7 N 0.3040(2) -0.0794(2) 0.75650(8) 0.0794(11) Uani 1 1 d . . . . .
C10 C 0.5269(2) 0.2616(2) 0.70296(7) 0.0529(8) Uani 1 1 d . . . . .
C9 C 0.5402(2) 0.2382(2) 0.65310(8) 0.0586(9) Uani 1 1 d . . . . .
H9 H 0.5617 0.2895 0.6458 0.070 Uiso 1 1 calc R U . . .
N8 N 0.2432(2) -0.0628(2) 0.75552(8) 0.0825(12) Uani 1 1 d . . . . .
C7 C 0.4931(2) 0.1106(2) 0.65822(8) 0.0575(9) Uani 1 1 d . . . . .
C8 C 0.5242(2) 0.1730(2) 0.63879(8) 0.0587(9) Uani 1 1 d . . . . .
H8 H 0.5321 0.1696 0.6196 0.070 Uiso 1 1 calc R U . A -1
C6 C 0.4591(2) 0.0267(2) 0.65247(8) 0.0592(9) Uani 1 1 d . . . . .
C1 C 0.4056(2) -0.0292(2) 0.67054(9) 0.0654(10) Uani 1 1 d . . . . .
H1 H 0.3932 -0.0130 0.6874 0.078 Uiso 1 1 calc R U . . .
C25 C 0.6252(3) 0.0249(3) 0.72316(10) 0.0753(12) Uani 1 1 d . . . . .
C14 C 0.5923(3) 0.4863(3) 0.79407(9) 0.0688(11) Uani 1 1 d . . . . .
C30 C 0.3693(3) -0.0261(2) 0.74555(8) 0.0682(11) Uani 1 1 d . . . . .
C5 C 0.4781(2) 0.0024(3) 0.62837(9) 0.0649(10) Uani 1 1 d . . . . .
H5 H 0.5157 0.0397 0.6161 0.078 Uiso 1 1 calc R U . . .
C26 C 0.6369(3) 0.0490(3) 0.69568(11) 0.0774(12) Uani 1 1 d . . . . .
H26 H 0.5929 0.0371 0.6844 0.093 Uiso 1 1 calc R U . . .
C27 C 0.5480(3) -0.0150(3) 0.73580(9) 0.0731(12) Uani 1 1 d . . . . .
C3 C 0.3896(3) -0.1312(3) 0.64015(10) 0.0697(11) Uani 1 1 d . . . . .
H3 H 0.3663 -0.1853 0.6360 0.084 Uiso 1 1 calc R U . . .
C31 C 0.2586(2) 0.0006(3) 0.74187(9) 0.0726(12) Uani 1 1 d . . . . .
C20 C 0.7164(3) 0.6125(3) 0.79307(9) 0.0751(12) Uani 1 1 d . . . . .
H20 H 0.7357 0.5927 0.7791 0.090 Uiso 1 1 calc R U . . .
C15 C 0.6410(3) 0.5671(3) 0.80284(8) 0.0741(12) Uani 1 1 d . . . . .
C4 C 0.4418(3) -0.0771(3) 0.62207(10) 0.0726(11) Uani 1 1 d . . . . .
H4 H 0.4535 -0.0936 0.6052 0.087 Uiso 1 1 calc R U . . .
C21 C 0.7104(3) 0.0897(3) 0.68448(12) 0.0837(14) Uani 1 1 d . . . . .
H21 H 0.7173 0.1043 0.6655 0.100 Uiso 1 1 calc R U . . .
C2 C 0.3704(3) -0.1076(3) 0.66449(9) 0.0682(10) Uani 1 1 d . . . . .
H2 H 0.3334 -0.1452 0.6769 0.082 Uiso 1 1 calc R U . . .
C12 C 0.5124(3) 0.3582(3) 0.79431(9) 0.0813(13) Uani 1 1 d . . . . .
H12 H 0.4762 0.3060 0.7995 0.098 Uiso 1 1 calc R U . . .
C22 C 0.7750(3) 0.1091(3) 0.70132(15) 0.0925(17) Uani 1 1 d . . . . .
H22 H 0.8262 0.1395 0.6940 0.111 Uiso 1 1 calc R U . . .
C29 C 0.4430(4) -0.0933(3) 0.76012(11) 0.0883(15) Uani 1 1 d . . . . .
H29 H 0.4069 -0.1324 0.7723 0.106 Uiso 1 1 calc R U . . .
C13 C 0.5407(4) 0.4224(3) 0.81061(10) 0.0892(15) Uani 1 1 d . . . . .
H13 H 0.5282 0.4240 0.8295 0.107 Uiso 1 1 calc R U . . .
C23 C 0.7651(4) 0.0845(4) 0.72850(15) 0.0962(17) Uani 1 1 d . . . . .
H23 H 0.8093 0.0970 0.7397 0.115 Uiso 1 1 calc R U . . .
C16 C 0.6142(4) 0.5980(3) 0.82347(10) 0.0916(17) Uani 1 1 d . . . . .
H16 H 0.5624 0.5677 0.8303 0.110 Uiso 1 1 calc R U . . .
C28 C 0.5148(4) -0.0791(3) 0.75376(12) 0.0893(15) Uani 1 1 d . . . . .
H28 H 0.5388 -0.1073 0.7602 0.107 Uiso 1 1 calc R U . . .
C24 C 0.6912(4) 0.0419(3) 0.73942(12) 0.0905(15) Uani 1 1 d . . . . .
H24 H 0.6846 0.0238 0.7580 0.109 Uiso 1 1 calc R U . . .
C19 C 0.7642(4) 0.6876(3) 0.80370(11) 0.0953(18) Uani 1 1 d . . . . .
H19 H 0.8157 0.7189 0.7968 0.114 Uiso 1 1 calc R U . . .
C18 C 0.7373(6) 0.7163(4) 0.82399(12) 0.118(3) Uani 1 1 d . . . . .
H18 H 0.7703 0.7670 0.8313 0.142 Uiso 1 1 calc R U . . .
C17 C 0.6619(5) 0.6714(4) 0.83387(12) 0.114(2) Uani 1 1 d . . . . .
H17 H 0.6432 0.6914 0.8479 0.137 Uiso 1 1 calc R U . . .
O2 O 0.1144(4) -0.1578(5) 0.78852(18) 0.205(4) Uani 1 1 d . . . . .
O3 O 0.2198(6) -0.2199(5) 0.7890(2) 0.190(6) Uani 0.681(14) 1 d . . P B 1
O1 O 0.6667 0.3333 0.5840(3) 0.098(4) Uani 0.566(10) 3 d S T P C 2
O4 O 0.1495(7) 0.1355(7) 0.7689(3) 0.127(5) Uani 0.434(10) 1 d . . P C 1
O6 O 0.1316(12) 0.0606(11) 0.8191(4) 0.277(12) Uani 0.566(10) 1 d . . P C 2
O8 O 0.0838(7) -0.0783(10) 0.8285(3) 0.090(6) Uani 0.250(13) 1 d . . . D 1
O5 O 0.4239(15) -0.2424(15) 0.7969(4) 0.168(10) Uani 0.319(14) 1 d . . P B 2
O9 O 0.6667 0.3333 0.8031(5) 0.114(14) Uani 0.28(3) 3 d S T . . .
C32 C 0.096(2) 0.1107(15) 0.7850(5) 0.174(10) Uani 0.434(10) 1 d . . P C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
N4 Ni1 N12 88.87(12) 2_655 . ?
N4 Ni1 N11 77.63(12) 2_655 2_655 ?
N4 Ni1 N9 96.16(14) 2_655 . ?
N12 Ni1 N11 163.54(13) . 2_655 ?
N12 Ni1 N9 108.97(13) . . ?
N1 Ni1 N4 86.97(13) . 2_655 ?
N1 Ni1 N12 77.42(12) . . ?
N1 Ni1 N11 92.33(13) . 2_655 ?
N1 Ni1 N9 172.87(13) . . ?
N1 Ni1 N5 100.08(14) . . ?
N9 Ni1 N11 82.12(13) . 2_655 ?
N5 Ni1 N4 170.81(13) . 2_655 ?
N5 Ni1 N12 98.37(12) . . ?
N5 Ni1 N11 96.07(12) . 2_655 ?
N5 Ni1 N9 76.18(15) . . ?
N12 N10 C10 119.4(3) . . ?
C9 N10 N12 110.8(3) . . ?
C9 N10 C10 129.7(3) . . ?
N3 N4 Ni1 126.5(2) . 3_665 ?
C11 N4 Ni1 116.8(3) . 3_665 ?
C11 N4 N3 116.5(3) . . ?
N10 N12 Ni1 107.0(2) . . ?
C7 N12 Ni1 142.3(3) . . ?
C7 N12 N10 105.8(3) . . ?
N13 N11 Ni1 108.9(2) . 3_665 ?
C14 N11 Ni1 142.9(3) . 3_665 ?
C14 N11 N13 105.2(3) . . ?
C10 N3 N4 113.7(3) . . ?
N2 N1 Ni1 124.1(2) . . ?
C10 N1 Ni1 113.5(2) . . ?
C10 N1 N2 116.1(3) . . ?
N11 N13 C11 119.5(3) . . ?
C12 N13 N11 111.8(3) . . ?
C12 N13 C11 128.6(4) . . ?
C11 N2 N1 114.0(3) . . ?
N14 N9 Ni1 108.5(3) . . ?
C27 N9 Ni1 136.6(3) . . ?
C27 N9 N14 106.1(4) . . ?
C31 N6 N5 112.8(4) . . ?
N6 N5 Ni1 126.4(3) . . ?
C30 N5 Ni1 116.7(3) . . ?
C30 N5 N6 116.6(3) . . ?
N9 N14 C30 119.3(3) . . ?
N9 N14 C29 110.7(4) . . ?
C29 N14 C30 129.8(4) . . ?
N4 C11 N13 114.6(3) . . ?
N2 C11 N4 129.9(4) . . ?
N2 C11 N13 115.5(3) . . ?
C30 N7 N8 114.8(4) . . ?
N3 C10 N10 116.7(3) . . ?
N3 C10 N1 129.8(3) . . ?
N1 C10 N10 113.6(3) . . ?
N10 C9 H9 126.4 . . ?
C8 C9 N10 107.1(3) . . ?
C8 C9 H9 126.4 . . ?
C31 N8 N7 115.2(4) . . ?
N12 C7 C8 109.8(3) . . ?
N12 C7 C6 122.4(4) . . ?
C8 C7 C6 127.5(4) . . ?
C9 C8 C7 106.4(3) . . ?
C9 C8 H8 126.8 . . ?
C7 C8 H8 126.8 . . ?
C1 C6 C7 120.9(4) . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 C1 118.9(4) . . ?
C6 C1 H1 119.4 . . ?
C2 C1 C6 121.1(4) . . ?
C2 C1 H1 119.4 . . ?
C26 C25 C27 122.4(4) . . ?
C26 C25 C24 118.3(5) . . ?
C24 C25 C27 119.3(5) . . ?
N11 C14 C15 123.1(4) . . ?
N11 C14 C13 109.7(4) . . ?
C13 C14 C15 127.1(4) . . ?
N5 C30 N14 113.1(4) . . ?
N7 C30 N5 129.2(5) . . ?
N7 C30 N14 117.8(4) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C25 C26 H26 119.2 . . ?
C21 C26 C25 121.5(5) . . ?
C21 C26 H26 119.2 . . ?
N9 C27 C25 120.5(4) . . ?
N9 C27 C28 109.5(5) . . ?
C28 C27 C25 129.9(5) . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
N6 C31 Cl1 114.4(4) . . ?
N8 C31 Cl1 114.6(3) . . ?
N8 C31 N6 131.1(5) . . ?
C15 C20 H20 120.0 . . ?
C15 C20 C19 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C20 C15 C14 121.3(4) . . ?
C20 C15 C16 118.6(5) . . ?
C16 C15 C14 119.8(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C26 C21 H21 120.4 . . ?
C26 C21 C22 119.1(6) . . ?
C22 C21 H21 120.4 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
N13 C12 H12 126.6 . . ?
N13 C12 C13 106.7(4) . . ?
C13 C12 H12 126.6 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
N14 C29 H29 127.0 . . ?
C28 C29 N14 106.1(5) . . ?
C28 C29 H29 127.0 . . ?
C14 C13 H13 126.7 . . ?
C12 C13 C14 106.6(4) . . ?
C12 C13 H13 126.7 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(6) . . ?
C24 C23 H23 120.0 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.6 . . ?
C27 C28 H28 126.2 . . ?
C29 C28 C27 107.6(5) . . ?
C29 C28 H28 126.2 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24 119.9 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.5(7) . . ?
C18 C19 H19 119.8 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0(6) . . ?
C17 C18 H18 120.0 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N4 2.069(3) 2_655 ?
Ni1 N12 2.127(3) . ?
Ni1 N11 2.152(3) 2_655 ?
Ni1 N1 2.028(3) . ?
Ni1 N9 2.140(3) . ?
Ni1 N5 2.043(3) . ?
Cl1 C31 1.727(5) . ?
N10 N12 1.374(4) . ?
N10 C10 1.387(5) . ?
N10 C9 1.367(5) . ?
N4 Ni1 2.069(3) 3_665 ?
N4 N3 1.384(4) . ?
N4 C11 1.324(5) . ?
N12 C7 1.331(5) . ?
N11 Ni1 2.153(3) 3_665 ?
N11 N13 1.367(5) . ?
N11 C14 1.333(5) . ?
N3 C10 1.316(5) . ?
N1 N2 1.379(4) . ?
N1 C10 1.340(5) . ?
N13 C11 1.402(5) . ?
N13 C12 1.346(5) . ?
N2 C11 1.318(5) . ?
N9 N14 1.350(5) . ?
N9 C27 1.333(6) . ?
N6 N5 1.391(5) . ?
N6 C31 1.323(5) . ?
N5 C30 1.333(5) . ?
N14 C30 1.394(6) . ?
N14 C29 1.384(6) . ?
N7 N8 1.396(6) . ?
N7 C30 1.302(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.353(6) . ?
N8 C31 1.311(6) . ?
C7 C8 1.423(6) . ?
C7 C6 1.472(6) . ?
C8 H8 0.9500 . ?
C6 C1 1.391(6) . ?
C6 C5 1.381(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(6) . ?
C25 C26 1.391(7) . ?
C25 C27 1.456(7) . ?
C25 C24 1.412(7) . ?
C14 C15 1.455(7) . ?
C14 C13 1.410(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.396(6) . ?
C26 H26 0.9500 . ?
C26 C21 1.373(7) . ?
C27 C28 1.399(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(7) . ?
C3 C2 1.386(6) . ?
C20 H20 0.9500 . ?
C20 C15 1.383(8) . ?
C20 C19 1.401(7) . ?
C15 C16 1.405(7) . ?
C4 H4 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.396(8) . ?
C2 H2 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.354(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.337(8) . ?
C13 H13 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.375(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(9) . ?
C28 H28 0.9500 . ?
C24 H24 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.367(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.383(11) . ?
C17 H17 0.9500 . ?
O4 C32 1.20(3) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N4 N3 C10 176.0(2) 3_665 . . . ?
Ni1 N4 C11 N13 4.0(4) 3_665 . . . ?
Ni1 N4 C11 N2 -175.9(3) 3_665 . . . ?
Ni1 N12 C7 C8 -148.5(3) . . . . ?
Ni1 N12 C7 C6 37.1(6) . . . . ?
Ni1 N11 N13 C11 18.6(4) 3_665 . . . ?
Ni1 N11 N13 C12 -163.7(3) 3_665 . . . ?
Ni1 N11 C14 C15 -28.5(8) 3_665 . . . ?
Ni1 N11 C14 C13 154.8(4) 3_665 . . . ?
Ni1 N1 N2 C11 151.1(3) . . . . ?
Ni1 N1 C10 N10 25.9(4) . . . . ?
Ni1 N1 C10 N3 -153.2(3) . . . . ?
Ni1 N9 N14 C30 23.0(4) . . . . ?
Ni1 N9 N14 C29 -151.6(3) . . . . ?
Ni1 N9 C27 C25 -38.5(6) . . . . ?
Ni1 N9 C27 C28 141.2(4) . . . . ?
Ni1 N5 C30 N14 -13.0(4) . . . . ?
Ni1 N5 C30 N7 168.0(4) . . . . ?
N10 N12 C7 C8 1.5(4) . . . . ?
N10 N12 C7 C6 -172.9(3) . . . . ?
N10 C9 C8 C7 -0.1(4) . . . . ?
N4 N3 C10 N10 179.3(3) . . . . ?
N4 N3 C10 N1 -1.6(5) . . . . ?
N12 N10 C10 N3 174.6(3) . . . . ?
N12 N10 C10 N1 -4.7(4) . . . . ?
N12 N10 C9 C8 1.1(4) . . . . ?
N12 C7 C8 C9 -0.9(4) . . . . ?
N12 C7 C6 C1 18.1(6) . . . . ?
N12 C7 C6 C5 -164.3(4) . . . . ?
N11 N13 C11 N4 -15.9(5) . . . . ?
N11 N13 C11 N2 164.0(3) . . . . ?
N11 N13 C12 C13 -0.8(6) . . . . ?
N11 C14 C15 C20 -35.8(7) . . . . ?
N11 C14 C15 C16 150.0(5) . . . . ?
N11 C14 C13 C12 0.9(6) . . . . ?
N3 N4 C11 N13 178.5(3) . . . . ?
N3 N4 C11 N2 -1.4(6) . . . . ?
N1 N2 C11 N4 -0.3(6) . . . . ?
N1 N2 C11 N13 179.8(3) . . . . ?
N13 N11 C14 C15 175.3(4) . . . . ?
N13 N11 C14 C13 -1.4(5) . . . . ?
N13 C12 C13 C14 -0.1(6) . . . . ?
N2 N1 C10 N10 179.2(3) . . . . ?
N2 N1 C10 N3 0.0(5) . . . . ?
N9 N14 C30 N5 -8.0(5) . . . . ?
N9 N14 C30 N7 171.1(4) . . . . ?
N9 N14 C29 C28 -2.3(6) . . . . ?
N9 C27 C28 C29 -0.9(6) . . . . ?
N6 N5 C30 N14 173.3(3) . . . . ?
N6 N5 C30 N7 -5.7(6) . . . . ?
N5 N6 C31 Cl1 179.0(3) . . . . ?
N5 N6 C31 N8 0.0(7) . . . . ?
N14 N9 C27 C25 179.8(4) . . . . ?
N14 N9 C27 C28 -0.5(5) . . . . ?
N14 C29 C28 C27 1.9(6) . . . . ?
C11 N4 N3 C10 2.1(4) . . . . ?
C11 N13 C12 C13 176.6(4) . . . . ?
N7 N8 C31 Cl1 175.5(3) . . . . ?
N7 N8 C31 N6 -5.5(7) . . . . ?
C10 N10 N12 Ni1 -17.1(4) . . . . ?
C10 N10 N12 C7 -178.5(3) . . . . ?
C10 N10 C9 C8 177.5(3) . . . . ?
C10 N1 N2 C11 1.0(5) . . . . ?
C9 N10 N12 Ni1 159.8(2) . . . . ?
C9 N10 N12 C7 -1.6(4) . . . . ?
C9 N10 C10 N3 -1.5(5) . . . . ?
C9 N10 C10 N1 179.2(3) . . . . ?
N8 N7 C30 N5 0.1(6) . . . . ?
N8 N7 C30 N14 -178.8(3) . . . . ?
C7 C6 C1 C2 176.3(4) . . . . ?
C7 C6 C5 C4 -175.7(4) . . . . ?
C8 C7 C6 C1 -155.3(4) . . . . ?
C8 C7 C6 C5 22.4(6) . . . . ?
C6 C7 C8 C9 173.2(4) . . . . ?
C6 C1 C2 C3 1.0(6) . . . . ?
C6 C5 C4 C3 -2.3(6) . . . . ?
C1 C6 C5 C4 2.0(6) . . . . ?
C25 C26 C21 C22 -1.9(7) . . . . ?
C25 C27 C28 C29 178.7(5) . . . . ?
C14 N11 N13 C11 -176.3(3) . . . . ?
C14 N11 N13 C12 1.4(5) . . . . ?
C14 C15 C16 C17 173.8(5) . . . . ?
C30 N14 C29 C28 -176.2(4) . . . . ?
C30 N7 N8 C31 5.1(6) . . . . ?
C5 C6 C1 C2 -1.4(6) . . . . ?
C26 C25 C27 N9 -42.4(6) . . . . ?
C26 C25 C27 C28 138.0(5) . . . . ?
C26 C25 C24 C23 3.1(7) . . . . ?
C26 C21 C22 C23 3.3(7) . . . . ?
C27 N9 N14 C30 176.3(4) . . . . ?
C27 N9 N14 C29 1.7(5) . . . . ?
C27 C25 C26 C21 177.1(4) . . . . ?
C27 C25 C24 C23 -175.3(5) . . . . ?
C31 N6 N5 Ni1 -167.7(3) . . . . ?
C31 N6 N5 C30 5.3(5) . . . . ?
C20 C15 C16 C17 -0.6(8) . . . . ?
C20 C19 C18 C17 -0.9(9) . . . . ?
C15 C14 C13 C12 -175.6(5) . . . . ?
C15 C20 C19 C18 0.8(8) . . . . ?
C15 C16 C17 C18 0.5(10) . . . . ?
C4 C3 C2 C1 -1.2(6) . . . . ?
C21 C22 C23 C24 -1.4(8) . . . . ?
C2 C3 C4 C5 1.9(7) . . . . ?
C12 N13 C11 N4 166.8(4) . . . . ?
C12 N13 C11 N2 -13.3(6) . . . . ?
C22 C23 C24 C25 -1.8(8) . . . . ?
C29 N14 C30 N5 165.4(4) . . . . ?
C29 N14 C30 N7 -15.5(7) . . . . ?
C13 C14 C15 C20 140.3(5) . . . . ?
C13 C14 C15 C16 -33.9(8) . . . . ?
C24 C25 C26 C21 -1.2(7) . . . . ?
C24 C25 C27 N9 135.9(5) . . . . ?
C24 C25 C27 C28 -43.7(7) . . . . ?
C19 C20 C15 C14 -174.4(4) . . . . ?
C19 C20 C15 C16 -0.1(7) . . . . ?
C19 C18 C17 C16 0.3(10) . . . . ?
