#------------------------------------------------------------------------------
#$Date: 2022-04-12 01:11:16 +0200 (mar 12 de abr de 2022) $
#$Revision: 274459 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/99/7709975.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_7709975
loop_
_publ_author_name
'Wang, Zhen-Feng'
'Wei, Qiao-Chang'
'Li, Jin-Xian'
'Zhou, Zhen'
'Zhang, Shuhua'
_publ_section_title
;
 A new class of nickel(II) oxyquinoline-bipyridine complexes as potent
 anticancer agents induces apoptosis and autophagy in A549/DDP tumor cells
 through mitophagy pathways
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00669C
_journal_year                    2022
_chemical_formula_moiety         '4(C30 H16 Cl4 N4 Ni O2), 6(C H4 O)'
_chemical_formula_sum            'C126 H88 Cl16 N16 Ni4 O14'
_chemical_formula_weight         2852.16
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                98.674(3)
_cell_angle_beta                 92.536(2)
_cell_angle_gamma                95.017(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6484(8)
_cell_length_b                   20.5153(15)
_cell_length_c                   23.4843(17)
_cell_measurement_reflns_used    7933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.64
_cell_volume                     5990.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            130866
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         1.885
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0772 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.3913.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1597
_refine_ls_number_reflns         24472
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0702P)²+2.4281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16164
_reflns_number_total             24472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00669c2.cif
_cod_data_source_block           Ni16
_cod_database_code               7709975
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.834
_shelx_estimated_absorpt_t_min   0.704
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O13-C125
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C85) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C69(H69), C79(H79), C68(H68), C76(H76), C77(H77), C67(H67), C78(H78),
 C72(H72), C63(H63), C80(H80), C87(H87), C81(H81), C86(H86), C89(H89), C88(H88),
  C90(H90), C18(H18), C16(H16), C27(H27), C30(H30), C7(H7), C28(H28), C12(H12),
 C8(H8), C19(H19), C17(H17), C21(H21), C20(H20), C26(H26), C9(H9), C3(H3),
 C29(H29), C46(H46), C49(H49), C53(H53), C48(H48), C33(H33), C47(H47), C42(H42),
  C38(H38), C37(H37), C39(H39), C50(H50), C58(H58), C51(H51), C60(H60),
 C59(H59), C54(H54), C106(H106), C108(H108), C107(H107), C98(H98), C97(H97),
 C99(H99), C102(H102), C118(H118), C93(H93), C117(H117), C116(H116), C111(H111),
  C109(H109), C119(H119), C110(H110), C120(H120)
4.b Idealised Me refined as rotating group:
 C123(H12A,H12B,H12C), C124(H12E,H12F,H12G), C121(H12H,H12I,H12J), C126(H12K,
 H12L,H12M), C125(H12N,H12O,H12P), C122(H12Q,H12R,H12S)
4.c Idealised tetrahedral OH refined as rotating group:
 O11(H11), O12(H12D), O9(H9A), O14(H14), O13(H13), O10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ni3 Ni 0.28447(4) 0.38944(3) 0.25196(2) 0.03272(13) Uani 1 1 d . . . . .
Cl9 Cl -0.15577(9) 0.55960(6) 0.22337(5) 0.0429(3) Uani 1 1 d . . . . .
Cl10 Cl -0.09735(9) 0.32195(6) 0.28517(5) 0.0408(3) Uani 1 1 d . . . . .
Cl12 Cl 0.60987(10) 0.48413(7) 0.16399(6) 0.0544(3) Uani 1 1 d . . . . .
Cl11 Cl 0.41793(10) 0.34829(9) -0.03244(6) 0.0658(4) Uani 1 1 d . . . . .
O5 O 0.1314(2) 0.35946(14) 0.26810(12) 0.0341(6) Uani 1 1 d . . . . .
O6 O 0.4243(2) 0.42375(15) 0.22010(13) 0.0379(7) Uani 1 1 d . . . . .
N9 N 0.2126(3) 0.47169(17) 0.23463(15) 0.0323(8) Uani 1 1 d . . . . .
N11 N 0.3272(3) 0.4295(2) 0.33850(16) 0.0390(9) Uani 1 1 d . . . . .
N12 N 0.3427(3) 0.3080(2) 0.2818(2) 0.0464(10) Uani 1 1 d . . . . .
N10 N 0.2588(3) 0.34512(18) 0.16662(16) 0.0373(8) Uani 1 1 d . . . . .
C62 C -0.0428(3) 0.3946(2) 0.26339(17) 0.0317(9) Uani 1 1 d . . . . .
C64 C -0.0708(3) 0.4998(2) 0.23554(17) 0.0345(9) Uani 1 1 d . . . . .
C61 C 0.0666(3) 0.4023(2) 0.25814(17) 0.0302(9) Uani 1 1 d . . . . .
C69 C 0.0885(4) 0.5719(2) 0.21351(18) 0.0368(10) Uani 1 1 d . . . . .
H69 H 0.047070 0.606585 0.206247 0.044 Uiso 1 1 calc R . . . .
C65 C 0.0390(3) 0.5136(2) 0.22951(17) 0.0330(9) Uani 1 1 d . . . . .
C79 C 0.3185(4) 0.4904(3) 0.3665(2) 0.0507(13) Uani 1 1 d . . . . .
H79 H 0.294727 0.522604 0.345026 0.061 Uiso 1 1 calc R . . . .
C68 C 0.1957(4) 0.5786(2) 0.20847(19) 0.0383(10) Uani 1 1 d . . . . .
H68 H 0.229192 0.617897 0.197851 0.046 Uiso 1 1 calc R . . . .
C76 C 0.1776(4) 0.3050(2) 0.1412(2) 0.0424(11) Uani 1 1 d . . . . .
H76 H 0.122908 0.290740 0.164267 0.051 Uiso 1 1 calc R . . . .
C70 C 0.4233(3) 0.4091(2) 0.16426(19) 0.0368(10) Uani 1 1 d . . . . .
C71 C 0.5015(3) 0.4328(2) 0.1304(2) 0.0402(10) Uani 1 1 d . . . . .
C66 C 0.1055(3) 0.4643(2) 0.24050(17) 0.0324(9) Uani 1 1 d . . . . .
C77 C 0.1682(4) 0.2824(3) 0.0815(2) 0.0475(12) Uani 1 1 d . . . . .
H77 H 0.108333 0.253501 0.064820 0.057 Uiso 1 1 calc R . . . .
C67 C 0.2563(3) 0.5272(2) 0.21903(18) 0.0354(10) Uani 1 1 d . . . . .
H67 H 0.330870 0.532118 0.214925 0.042 Uiso 1 1 calc R . . . .
C74 C 0.3331(3) 0.3463(2) 0.0726(2) 0.0403(10) Uani 1 1 d . . . . .
C78 C 0.2457(4) 0.3022(2) 0.0477(2) 0.0444(11) Uani 1 1 d . . . . .
H78 H 0.240884 0.286359 0.007414 0.053 Uiso 1 1 calc R . . . .
C75 C 0.3370(3) 0.3661(2) 0.1326(2) 0.0377(10) Uani 1 1 d . . . . .
C73 C 0.4167(3) 0.3718(3) 0.0421(2) 0.0431(11) Uani 1 1 d . . . . .
C72 C 0.4976(4) 0.4144(3) 0.0709(2) 0.0463(12) Uani 1 1 d . . . . .
H72 H 0.552601 0.431802 0.049683 0.056 Uiso 1 1 calc R . . . .
C63 C -0.1114(3) 0.4420(2) 0.25157(17) 0.0352(10) Uani 1 1 d . . . . .
H63 H -0.185777 0.433620 0.254754 0.042 Uiso 1 1 calc R . . . .
C80 C 0.3426(5) 0.5093(3) 0.4257(2) 0.0644(17) Uani 1 1 d . . . . .
H80 H 0.335361 0.553359 0.443557 0.077 Uiso 1 1 calc R . . . .
C87 C 0.4184(5) 0.3475(5) 0.4592(3) 0.090(3) Uani 1 1 d . . . . .
H87 H 0.434052 0.356528 0.499731 0.108 Uiso 1 1 calc R . . . .
C81 C 0.3760(5) 0.4647(4) 0.4573(3) 0.072(2) Uani 1 1 d . . . . .
H81 H 0.392441 0.477086 0.497560 0.086 Uiso 1 1 calc R . . . .
C86 C 0.4274(5) 0.2869(5) 0.4319(4) 0.093(3) Uani 1 1 d . . . . .
H86 H 0.449395 0.254055 0.453103 0.111 Uiso 1 1 calc R . . . .
C82 C 0.3865(4) 0.3997(4) 0.4307(3) 0.0652(18) Uani 1 1 d . . . . .
C84 C 0.3700(4) 0.3193(3) 0.3396(3) 0.0525(14) Uani 1 1 d . . . . .
C89 C 0.3831(4) 0.1960(3) 0.2813(4) 0.0750(19) Uani 1 1 d . U . . .
H89 H 0.387803 0.153128 0.260223 0.090 Uiso 1 1 calc R . . . .
C83 C 0.3616(3) 0.3844(3) 0.3701(2) 0.0471(12) Uani 1 1 d . . . . .
C88 C 0.4088(5) 0.2089(4) 0.3391(4) 0.082(2) Uani 1 1 d . U . . .
H88 H 0.430632 0.174297 0.358211 0.098 Uiso 1 1 calc R . . . .
C85 C 0.4040(4) 0.2701(3) 0.3702(3) 0.0686(18) Uani 1 1 d . U . . .
C90 C 0.3489(4) 0.2482(3) 0.2529(3) 0.0620(16) Uani 1 1 d . . . . .
H90 H 0.330330 0.239624 0.212615 0.074 Uiso 1 1 calc R . . . .
Ni1 Ni 0.19652(4) 0.25800(3) 0.57768(2) 0.03321(13) Uani 1 1 d . . . . .
Cl4 Cl 0.53694(9) 0.35354(6) 0.81914(5) 0.0438(3) Uani 1 1 d . . . . .
Cl3 Cl 0.59379(9) 0.31560(7) 0.59110(5) 0.0532(3) Uani 1 1 d . . . . .
Cl1 Cl -0.17935(9) 0.17537(9) 0.60999(6) 0.0620(4) Uani 1 1 d . . . . .
Cl2 Cl -0.02144(14) -0.06148(7) 0.58000(7) 0.0750(5) Uani 1 1 d . . . . .
O1 O 0.0390(2) 0.22764(16) 0.58609(13) 0.0401(7) Uani 1 1 d . . . . .
N4 N 0.1692(3) 0.25527(17) 0.48914(15) 0.0328(8) Uani 1 1 d . . . . .
O2 O 0.3573(2) 0.28039(16) 0.57947(12) 0.0390(7) Uani 1 1 d . . . . .
N1 N 0.2061(3) 0.15709(18) 0.57144(15) 0.0357(8) Uani 1 1 d . . . . .
N2 N 0.2285(3) 0.27404(18) 0.66629(16) 0.0358(8) Uani 1 1 d . . . . .
N3 N 0.1671(3) 0.35587(18) 0.57534(15) 0.0367(8) Uani 1 1 d . . . . .
C18 C 0.3010(4) 0.3037(2) 0.78175(19) 0.0384(10) Uani 1 1 d . . . . .
H18 H 0.324338 0.314049 0.821362 0.046 Uiso 1 1 calc R . . . .
C15 C 0.3343(3) 0.2939(2) 0.68032(18) 0.0324(9) Uani 1 1 d . . . . .
C16 C 0.1629(3) 0.2686(2) 0.70780(19) 0.0376(10) Uani 1 1 d . . . . .
H16 H 0.090075 0.254504 0.697685 0.045 Uiso 1 1 calc R . . . .
C24 C 0.1432(3) 0.3137(2) 0.47462(18) 0.0342(9) Uani 1 1 d . . . . .
C6 C 0.1103(3) 0.1234(2) 0.57605(18) 0.0375(10) Uani 1 1 d . . . . .
C27 C 0.1021(3) 0.4395(2) 0.45048(19) 0.0395(10) Uani 1 1 d . . . . .
H27 H 0.088592 0.481936 0.442071 0.047 Uiso 1 1 calc R . . . .
C14 C 0.3741(3) 0.3101(2) 0.73874(18) 0.0345(9) Uani 1 1 d . . . . .
C10 C 0.3990(3) 0.2959(2) 0.63131(18) 0.0342(9) Uani 1 1 d . . . . .
C1 C 0.0234(3) 0.1635(2) 0.58499(18) 0.0373(10) Uani 1 1 d . . . . .
C30 C 0.1697(3) 0.2043(2) 0.44664(19) 0.0391(10) Uani 1 1 d . . . . .
H30 H 0.188224 0.163108 0.455916 0.047 Uiso 1 1 calc R . . . .
C11 C 0.5066(3) 0.3154(2) 0.64679(19) 0.0358(10) Uani 1 1 d . . . . .
C22 C 0.1271(4) 0.4314(2) 0.5090(2) 0.0402(10) Uani 1 1 d . . . . .
C2 C -0.0728(4) 0.1292(3) 0.59360(19) 0.0485(13) Uani 1 1 d . . . . .
C13 C 0.4834(4) 0.3310(2) 0.74873(18) 0.0373(10) Uani 1 1 d . . . . .
C7 C 0.2915(4) 0.1245(2) 0.5654(2) 0.0432(11) Uani 1 1 d . . . . .
H7 H 0.358226 0.148599 0.562666 0.052 Uiso 1 1 calc R . . . .
C28 C 0.1186(3) 0.2678(2) 0.37411(19) 0.0398(10) Uani 1 1 d . . . . .
H28 H 0.100926 0.271580 0.335075 0.048 Uiso 1 1 calc R . . . .
C12 C 0.5476(4) 0.3326(2) 0.70334(19) 0.0389(10) Uani 1 1 d . . . . .
H12 H 0.621366 0.345864 0.710765 0.047 Uiso 1 1 calc R . . . .
C8 C 0.2871(4) 0.0554(2) 0.5629(2) 0.0496(12) Uani 1 1 d . . . . .
H8 H 0.349897 0.033287 0.558771 0.060 Uiso 1 1 calc R . . . .
C19 C 0.1712(4) 0.4064(2) 0.6185(2) 0.0462(12) Uani 1 1 d . . . . .
H19 H 0.185186 0.398241 0.656781 0.055 Uiso 1 1 calc R . . . .
C17 C 0.1971(4) 0.2828(2) 0.7665(2) 0.0407(10) Uani 1 1 d . . . . .
H17 H 0.147994 0.277939 0.795315 0.049 Uiso 1 1 calc R . . . .
C21 C 0.1334(4) 0.4838(2) 0.5554(2) 0.0448(11) Uani 1 1 d . . . . .
H21 H 0.122164 0.527371 0.549000 0.054 Uiso 1 1 calc R . . . .
C23 C 0.1455(3) 0.3684(2) 0.52087(18) 0.0345(9) Uani 1 1 d . . . . .
C5 C 0.0995(4) 0.0536(2) 0.57399(19) 0.0441(11) Uani 1 1 d . . . . .
C20 C 0.1558(4) 0.4711(3) 0.6099(2) 0.0520(13) Uani 1 1 d . . . . .
H20 H 0.161024 0.505931 0.641738 0.062 Uiso 1 1 calc R . . . .
C26 C 0.0974(4) 0.3878(2) 0.40714(19) 0.0416(11) Uani 1 1 d . . . . .
H26 H 0.079769 0.394504 0.368833 0.050 Uiso 1 1 calc R . . . .
C25 C 0.1187(3) 0.3231(2) 0.41785(19) 0.0367(10) Uani 1 1 d . . . . .
C4 C -0.0027(4) 0.0238(3) 0.5809(2) 0.0498(13) Uani 1 1 d . . . . .
C9 C 0.1913(5) 0.0206(3) 0.5665(2) 0.0527(13) Uani 1 1 d . . . . .
H9 H 0.186882 -0.026183 0.563990 0.063 Uiso 1 1 calc R . . . .
C3 C -0.0865(4) 0.0606(3) 0.5907(2) 0.0543(15) Uani 1 1 d . . . . .
H3 H -0.154618 0.039408 0.595510 0.065 Uiso 1 1 calc R . . . .
C29 C 0.1440(3) 0.2091(2) 0.38843(19) 0.0381(10) Uani 1 1 d . . . . .
H29 H 0.144368 0.171475 0.359406 0.046 Uiso 1 1 calc R . . . .
Ni2 Ni 0.71428(4) 0.09915(3) 0.25883(2) 0.03370(13) Uani 1 1 d . . . . .
Cl8 Cl 1.15180(9) -0.07818(6) 0.26469(5) 0.0419(3) Uani 1 1 d . . . . .
Cl7 Cl 1.09732(9) 0.17112(6) 0.23014(5) 0.0416(3) Uani 1 1 d . . . . .
Cl6 Cl 0.37417(9) 0.00392(7) 0.33456(6) 0.0504(3) Uani 1 1 d . . . . .
Cl5 Cl 0.56704(10) 0.11401(9) 0.53945(6) 0.0649(4) Uani 1 1 d . . . . .
O4 O 0.8676(2) 0.13135(14) 0.24509(12) 0.0346(7) Uani 1 1 d . . . . .
O3 O 0.5720(2) 0.06111(15) 0.28560(13) 0.0384(7) Uani 1 1 d . . . . .
N8 N 0.6593(3) 0.18847(19) 0.24542(17) 0.0405(9) Uani 1 1 d . . . . .
N6 N 0.7850(3) 0.01346(18) 0.26517(15) 0.0341(8) Uani 1 1 d . . . . .
N7 N 0.6689(3) 0.0759(2) 0.17090(16) 0.0410(9) Uani 1 1 d . . . . .
C43 C 1.0680(3) -0.0158(2) 0.25973(18) 0.0355(9) Uani 1 1 d . . . . .
C41 C 1.0417(3) 0.0948(2) 0.24428(17) 0.0333(9) Uani 1 1 d . . . . .
N5 N 0.7401(3) 0.12971(19) 0.34672(16) 0.0389(9) Uani 1 1 d . . . . .
C40 C 0.9323(3) 0.0865(2) 0.24986(17) 0.0323(9) Uani 1 1 d . . . . .
C44 C 0.9578(3) -0.0299(2) 0.26555(17) 0.0333(9) Uani 1 1 d . . . . .
C46 C 0.7415(4) -0.0443(2) 0.27518(18) 0.0371(10) Uani 1 1 d . . . . .
H46 H 0.666871 -0.049563 0.278927 0.044 Uiso 1 1 calc R . . . .
C32 C 0.4844(3) 0.0493(2) 0.3722(2) 0.0389(10) Uani 1 1 d . . . . .
C49 C 0.6715(4) 0.0208(3) 0.1348(2) 0.0529(13) Uani 1 1 d . . . . .
H49 H 0.692266 -0.017106 0.149640 0.063 Uiso 1 1 calc R . . . .
C53 C 0.5814(4) 0.1897(3) 0.0711(3) 0.0633(17) Uani 1 1 d . . . . .
H53 H 0.566426 0.190585 0.031208 0.076 Uiso 1 1 calc R . . . .
C48 C 0.9066(4) -0.0909(2) 0.27594(18) 0.0368(10) Uani 1 1 d . . . . .
H48 H 0.947407 -0.126859 0.279712 0.044 Uiso 1 1 calc R . . . .
C33 C 0.4838(4) 0.0632(3) 0.4325(2) 0.0435(11) Uani 1 1 d . . . . .
H33 H 0.424579 0.046755 0.451367 0.052 Uiso 1 1 calc R . . . .
C47 C 0.7999(4) -0.0983(2) 0.28055(19) 0.0392(10) Uani 1 1 d . . . . .
H47 H 0.765489 -0.139266 0.287284 0.047 Uiso 1 1 calc R . . . .
C31 C 0.5686(3) 0.0713(2) 0.34167(19) 0.0376(10) Uani 1 1 d . . . . .
C42 C 1.1091(3) 0.0451(2) 0.24953(17) 0.0349(9) Uani 1 1 d . . . . .
H42 H 1.183334 0.053710 0.246018 0.042 Uiso 1 1 calc R . . . .
C45 C 0.8922(3) 0.0217(2) 0.25985(17) 0.0326(9) Uani 1 1 d . . . . .
C34 C 0.5674(4) 0.1000(3) 0.4645(2) 0.0468(12) Uani 1 1 d . . . . .
C56 C 0.6321(3) 0.1894(2) 0.1897(2) 0.0422(11) Uani 1 1 d . . . . .
C36 C 0.6563(3) 0.1094(2) 0.37689(19) 0.0365(10) Uani 1 1 d . . . . .
C38 C 0.8287(4) 0.1837(3) 0.4354(2) 0.0552(14) Uani 1 1 d . . . . .
H38 H 0.889798 0.209214 0.454628 0.066 Uiso 1 1 calc R . . . .
C37 C 0.8231(4) 0.1655(2) 0.3752(2) 0.0456(12) Uani 1 1 d . . . . .
H37 H 0.881224 0.179370 0.354238 0.055 Uiso 1 1 calc R . . . .
C35 C 0.6562(4) 0.1249(3) 0.4369(2) 0.0430(11) Uani 1 1 d . . . . .
C39 C 0.7461(4) 0.1647(3) 0.4658(2) 0.0537(14) Uani 1 1 d . . . . .
H39 H 0.748245 0.177873 0.506433 0.064 Uiso 1 1 calc R . . . .
C50 C 0.6449(4) 0.0147(3) 0.0749(2) 0.0654(17) Uani 1 1 d . . . . .
H50 H 0.647169 -0.026200 0.050092 0.078 Uiso 1 1 calc R . . . .
C58 C 0.6547(4) 0.2429(2) 0.2836(2) 0.0455(11) Uani 1 1 d . . . . .
H58 H 0.672841 0.241614 0.323023 0.055 Uiso 1 1 calc R . . . .
C51 C 0.6156(4) 0.0702(3) 0.0536(2) 0.0630(16) Uani 1 1 d . . . . .
H51 H 0.598943 0.067798 0.013454 0.076 Uiso 1 1 calc R . . . .
C55 C 0.6003(4) 0.2476(3) 0.1698(2) 0.0512(13) Uani 1 1 d . . . . .
C57 C 0.6366(3) 0.1303(3) 0.1493(2) 0.0467(12) Uani 1 1 d . . . . .
C60 C 0.5981(4) 0.3037(3) 0.2117(3) 0.0553(14) Uani 1 1 d . . . . .
H60 H 0.577954 0.343687 0.200610 0.066 Uiso 1 1 calc R . . . .
C59 C 0.6245(4) 0.3015(3) 0.2682(3) 0.0539(13) Uani 1 1 d . . . . .
H59 H 0.622298 0.339503 0.296638 0.065 Uiso 1 1 calc R . . . .
C52 C 0.6102(4) 0.1293(3) 0.0904(2) 0.0519(13) Uani 1 1 d . . . . .
C54 C 0.5762(4) 0.2450(3) 0.1105(3) 0.0645(16) Uani 1 1 d . . . . .
H54 H 0.555178 0.283708 0.097310 0.077 Uiso 1 1 calc R . . . .
Ni4 Ni 0.18767(4) 0.74777(3) 0.06109(2) 0.03275(13) Uani 1 1 d . . . . .
Cl15 Cl 0.52493(9) 0.84458(6) 0.30353(5) 0.0415(3) Uani 1 1 d . . . . .
Cl14 Cl -0.17779(9) 0.63406(7) 0.08354(6) 0.0522(3) Uani 1 1 d . . . . .
Cl13 Cl 0.04048(11) 0.42093(6) 0.08150(6) 0.0533(3) Uani 1 1 d . . . . .
Cl16 Cl 0.57662(10) 0.83497(7) 0.07616(5) 0.0548(3) Uani 1 1 d . . . . .
O7 O 0.0349(2) 0.70542(15) 0.06742(13) 0.0364(7) Uani 1 1 d . . . . .
O8 O 0.3461(2) 0.78149(16) 0.06292(12) 0.0385(7) Uani 1 1 d . . . . .
N13 N 0.2166(3) 0.64962(18) 0.05485(15) 0.0332(8) Uani 1 1 d . . . . .
N16 N 0.1613(3) 0.74815(19) -0.02670(15) 0.0350(8) Uani 1 1 d . . . . .
N14 N 0.2210(3) 0.76100(17) 0.14892(15) 0.0325(8) Uani 1 1 d . . . . .
C106 C 0.1581(3) 0.7487(2) 0.18981(19) 0.0357(10) Uani 1 1 d . . . . .
H106 H 0.086427 0.731817 0.179217 0.043 Uiso 1 1 calc R . . . .
N15 N 0.1481(3) 0.84444(19) 0.06228(15) 0.0358(8) Uani 1 1 d . . . . .
C91 C 0.0325(3) 0.6421(2) 0.06924(17) 0.0321(9) Uani 1 1 d . . . . .
C92 C -0.0571(3) 0.6010(2) 0.07727(18) 0.0370(10) Uani 1 1 d . . . . .
C108 C 0.2940(3) 0.7851(2) 0.26413(19) 0.0365(10) Uani 1 1 d . . . . .
H108 H 0.317742 0.793303 0.303724 0.044 Uiso 1 1 calc R . . . .
C104 C 0.3647(3) 0.7995(2) 0.22160(19) 0.0340(9) Uani 1 1 d . . . . .
C105 C 0.3242(3) 0.7857(2) 0.16343(18) 0.0326(9) Uani 1 1 d . . . . .
C94 C 0.0378(4) 0.5045(2) 0.07478(18) 0.0371(10) Uani 1 1 d . . . . .
C114 C 0.1377(3) 0.8076(2) -0.03922(18) 0.0358(10) Uani 1 1 d . . . . .
C96 C 0.1283(3) 0.6093(2) 0.06283(17) 0.0329(9) Uani 1 1 d . . . . .
C107 C 0.1919(3) 0.7595(2) 0.24845(18) 0.0371(10) Uani 1 1 d . . . . .
H107 H 0.144537 0.749205 0.276773 0.045 Uiso 1 1 calc R . . . .
C98 C 0.3203(4) 0.5578(2) 0.0525(2) 0.0437(11) Uani 1 1 d . . . . .
H98 H 0.388373 0.541736 0.049539 0.052 Uiso 1 1 calc R . . . .
C95 C 0.1332(3) 0.5411(2) 0.06519(18) 0.0360(10) Uani 1 1 d . . . . .
C97 C 0.3089(3) 0.6246(2) 0.05004(19) 0.0395(10) Uani 1 1 d . . . . .
H97 H 0.369880 0.652987 0.044694 0.047 Uiso 1 1 calc R . . . .
C103 C 0.4722(3) 0.8250(2) 0.23271(19) 0.0369(10) Uani 1 1 d . . . . .
C100 C 0.3875(3) 0.7958(2) 0.11503(18) 0.0358(10) Uani 1 1 d . . . . .
C99 C 0.2338(4) 0.5160(2) 0.05921(19) 0.0426(11) Uani 1 1 d . . . . .
H99 H 0.240744 0.470424 0.059876 0.051 Uiso 1 1 calc R . . . .
C102 C 0.5350(3) 0.8338(2) 0.18746(19) 0.0392(10) Uani 1 1 d . . . . .
H102 H 0.607934 0.849377 0.195121 0.047 Uiso 1 1 calc R . . . .
C118 C 0.1221(4) 0.7669(3) -0.1409(2) 0.0462(12) Uani 1 1 d . . . . .
H118 H 0.108902 0.772843 -0.179861 0.055 Uiso 1 1 calc R . . . .
C112 C 0.1163(4) 0.9239(2) -0.0022(2) 0.0422(11) Uani 1 1 d . . . . .
C93 C -0.0540(4) 0.5331(2) 0.08049(18) 0.0394(11) Uani 1 1 d . . . . .
H93 H -0.117272 0.507241 0.086749 0.047 Uiso 1 1 calc R . . . .
C113 C 0.1337(3) 0.8603(2) 0.00805(18) 0.0368(10) Uani 1 1 d . . . . .
C117 C 0.1002(4) 0.9354(3) -0.0605(2) 0.0486(12) Uani 1 1 d . . . . .
H117 H 0.090173 0.978750 -0.067829 0.058 Uiso 1 1 calc R . . . .
C116 C 0.0992(4) 0.8857(3) -0.1048(2) 0.0466(12) Uani 1 1 d . . . . .
H116 H 0.085127 0.894210 -0.142951 0.056 Uiso 1 1 calc R . . . .
C111 C 0.1154(4) 0.9737(3) 0.0461(2) 0.0476(12) Uani 1 1 d . . . . .
H111 H 0.106065 1.018046 0.041207 0.057 Uiso 1 1 calc R . . . .
C109 C 0.1439(4) 0.8922(2) 0.1066(2) 0.0451(11) Uani 1 1 d . . . . .
H109 H 0.152067 0.881784 0.144497 0.054 Uiso 1 1 calc R . . . .
C101 C 0.4930(3) 0.8203(2) 0.13088(19) 0.0387(10) Uani 1 1 d . . . . .
C119 C 0.1442(4) 0.7072(3) -0.1285(2) 0.0469(12) Uani 1 1 d . . . . .
H119 H 0.145341 0.670747 -0.158553 0.056 Uiso 1 1 calc R . . . .
C110 C 0.1280(4) 0.9574(3) 0.1000(2) 0.0518(13) Uani 1 1 d . . . . .
H110 H 0.126031 0.990220 0.132993 0.062 Uiso 1 1 calc R . . . .
C120 C 0.1660(4) 0.6991(2) -0.0697(2) 0.0421(11) Uani 1 1 d . . . . .
H120 H 0.184300 0.657426 -0.061508 0.050 Uiso 1 1 calc R . . . .
C115 C 0.1188(4) 0.8202(3) -0.09610(19) 0.0435(11) Uani 1 1 d . . . . .
O11 O 0.5821(3) 0.45335(18) 0.30845(18) 0.0610(10) Uani 1 1 d . . . . .
H11 H 0.537167 0.439804 0.280881 0.092 Uiso 1 1 calc GR . . . .
C123 C 0.5796(4) 0.5224(3) 0.3252(3) 0.0618(15) Uani 1 1 d . . . . .
H12A H 0.626192 0.546267 0.301438 0.093 Uiso 1 1 calc GR . . . .
H12B H 0.604041 0.534687 0.365901 0.093 Uiso 1 1 calc GR . . . .
H12C H 0.506646 0.534026 0.319871 0.093 Uiso 1 1 calc GR . . . .
O12 O 0.4132(3) 0.0500(2) 0.19827(18) 0.0650(11) Uani 1 1 d . . . . .
H12D H 0.453516 0.052956 0.228112 0.097 Uiso 1 1 calc GR . . . .
C124 C 0.3992(5) -0.0162(3) 0.1708(3) 0.0712(18) Uani 1 1 d . . . . .
H12E H 0.363393 -0.018473 0.132551 0.107 Uiso 1 1 calc GR . . . .
H12F H 0.355683 -0.042797 0.193984 0.107 Uiso 1 1 calc GR . . . .
H12G H 0.468650 -0.033567 0.166621 0.107 Uiso 1 1 calc GR . . . .
O9 O 0.7935(6) 0.3813(3) 0.4938(2) 0.1094(19) Uani 1 1 d . . . . .
H9A H 0.831203 0.355354 0.507991 0.164 Uiso 1 1 calc GR . . . .
C121 C 0.7379(7) 0.3479(4) 0.4441(4) 0.106(3) Uani 1 1 d . . . . .
H12H H 0.788200 0.332211 0.415773 0.159 Uiso 1 1 calc GR . . . .
H12I H 0.692827 0.377852 0.427949 0.159 Uiso 1 1 calc GR . . . .
H12J H 0.693299 0.309905 0.453616 0.159 Uiso 1 1 calc GR . . . .
O14 O 0.8950(3) 0.8002(2) 0.05699(17) 0.0598(10) Uani 1 1 d . . . . .
H14 H 0.932075 0.768152 0.057159 0.090 Uiso 1 1 calc GR . . . .
C126 C 0.8742(5) 0.8259(3) 0.1144(3) 0.0698(17) Uani 1 1 d . . . . .
H12K H 0.871931 0.873965 0.117984 0.105 Uiso 1 1 calc GR . . . .
H12L H 0.930571 0.816058 0.140850 0.105 Uiso 1 1 calc GR . . . .
H12M H 0.805619 0.805471 0.123942 0.105 Uiso 1 1 calc GR . . . .
O13 O 0.2029(6) 0.1099(3) 0.0038(3) 0.120(2) Uani 1 1 d D . . . .
H13 H 0.177074 0.143695 -0.004921 0.180 Uiso 1 1 calc GR . . . .
C125 C 0.2743(7) 0.1289(4) 0.0563(5) 0.119(3) Uani 1 1 d D . . . .
H12N H 0.323541 0.167119 0.051744 0.179 Uiso 1 1 calc GR . . . .
H12O H 0.314732 0.091644 0.062371 0.179 Uiso 1 1 calc GR . . . .
H12P H 0.231985 0.140508 0.089697 0.179 Uiso 1 1 calc GR . . . .
O10 O 0.0911(4) 0.6772(3) 0.4308(2) 0.0856(15) Uani 1 1 d . . . . .
H10 H 0.046538 0.704888 0.428283 0.128 Uiso 1 1 calc GR . . . .
C122 C 0.1061(5) 0.6426(4) 0.3743(3) 0.083(2) Uani 1 1 d . . . . .
H12Q H 0.045550 0.647051 0.348137 0.125 Uiso 1 1 calc GR . . . .
H12R H 0.111410 0.595665 0.376387 0.125 Uiso 1 1 calc GR . . . .
H12S H 0.171629 0.661550 0.359895 0.125 Uiso 1 1 calc GR . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Ni3 O6 168.17(12) . . ?
O5 Ni3 N9 81.15(12) . . ?
O5 Ni3 N11 94.08(13) . . ?
O5 Ni3 N12 92.23(13) . . ?
O5 Ni3 N10 90.57(12) . . ?
O6 Ni3 N9 91.15(13) . . ?
O6 Ni3 N11 95.45(13) . . ?
O6 Ni3 N12 96.42(13) . . ?
O6 Ni3 N10 80.53(13) . . ?
N9 Ni3 N11 94.22(15) . . ?
N9 Ni3 N12 170.41(15) . . ?
N9 Ni3 N10 91.07(14) . . ?
N12 Ni3 N11 79.25(17) . . ?
N10 Ni3 N11 173.43(15) . . ?
N10 Ni3 N12 95.96(17) . . ?
C61 O5 Ni3 111.8(2) . . ?
C70 O6 Ni3 112.0(2) . . ?
C66 N9 Ni3 111.7(3) . . ?
C67 N9 Ni3 129.0(3) . . ?
C67 N9 C66 119.3(4) . . ?
C79 N11 Ni3 129.4(3) . . ?
C79 N11 C83 117.2(4) . . ?
C83 N11 Ni3 113.2(3) . . ?
C84 N12 Ni3 113.1(3) . . ?
C90 N12 Ni3 128.1(4) . . ?
C90 N12 C84 118.7(5) . . ?
C76 N10 Ni3 129.7(3) . . ?
C76 N10 C75 118.1(4) . . ?
C75 N10 Ni3 112.1(3) . . ?
C61 C62 Cl10 118.0(3) . . ?
C61 C62 C63 123.5(4) . . ?
C63 C62 Cl10 118.5(3) . . ?
C65 C64 Cl9 118.6(3) . . ?
C63 C64 Cl9 119.6(3) . . ?
C63 C64 C65 121.7(4) . . ?
O5 C61 C62 124.9(4) . . ?
O5 C61 C66 120.6(4) . . ?
C62 C61 C66 114.4(4) . . ?
C65 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C65 120.0(4) . . ?
C64 C65 C69 126.0(4) . . ?
C64 C65 C66 116.9(4) . . ?
C69 C65 C66 117.1(4) . . ?
N11 C79 H79 118.2 . . ?
N11 C79 C80 123.6(6) . . ?
C80 C79 H79 118.2 . . ?
C69 C68 H68 120.1 . . ?
C69 C68 C67 119.7(4) . . ?
C67 C68 H68 120.1 . . ?
N10 C76 H76 118.5 . . ?
N10 C76 C77 122.9(4) . . ?
C77 C76 H76 118.5 . . ?
O6 C70 C71 124.5(4) . . ?
O6 C70 C75 120.4(4) . . ?
C71 C70 C75 115.0(4) . . ?
C70 C71 Cl12 119.0(4) . . ?
C72 C71 Cl12 118.9(3) . . ?
C72 C71 C70 122.1(4) . . ?
N9 C66 C61 114.6(4) . . ?
N9 C66 C65 121.9(4) . . ?
C65 C66 C61 123.5(4) . . ?
C76 C77 H77 120.3 . . ?
C78 C77 C76 119.4(4) . . ?
C78 C77 H77 120.3 . . ?
N9 C67 C68 121.9(4) . . ?
N9 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C75 C74 C78 117.1(4) . . ?
C75 C74 C73 117.5(4) . . ?
C73 C74 C78 125.3(4) . . ?
C77 C78 C74 119.9(4) . . ?
C77 C78 H78 120.0 . . ?
C74 C78 H78 120.0 . . ?
N10 C75 C70 114.2(4) . . ?
N10 C75 C74 122.5(4) . . ?
C74 C75 C70 123.3(4) . . ?
C74 C73 Cl11 120.0(4) . . ?
C72 C73 Cl11 119.9(3) . . ?
C72 C73 C74 120.1(4) . . ?
C71 C72 H72 119.1 . . ?
C73 C72 C71 121.8(4) . . ?
C73 C72 H72 119.1 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 H63 120.1 . . ?
C79 C80 H80 120.3 . . ?
C81 C80 C79 119.5(6) . . ?
C81 C80 H80 120.3 . . ?
C86 C87 H87 118.5 . . ?
C86 C87 C82 123.1(7) . . ?
C82 C87 H87 118.5 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.0(6) . . ?
C82 C81 H81 120.0 . . ?
C87 C86 H86 119.5 . . ?
C87 C86 C85 121.0(6) . . ?
C85 C86 H86 119.5 . . ?
C87 C82 C83 117.2(7) . . ?
C81 C82 C87 125.5(7) . . ?
C81 C82 C83 117.3(6) . . ?
N12 C84 C83 117.5(4) . . ?
N12 C84 C85 123.3(6) . . ?
C85 C84 C83 119.2(6) . . ?
C88 C89 H89 120.6 . . ?
C88 C89 C90 118.8(6) . . ?
C90 C89 H89 120.6 . . ?
N11 C83 C82 122.5(6) . . ?
N11 C83 C84 116.6(4) . . ?
C82 C83 C84 120.9(5) . . ?
C89 C88 H88 119.1 . . ?
C89 C88 C85 121.8(7) . . ?
C85 C88 H88 119.1 . . ?
C84 C85 C86 118.7(7) . . ?
C88 C85 C86 124.8(7) . . ?
C88 C85 C84 116.5(7) . . ?
N12 C90 C89 120.9(7) . . ?
N12 C90 H90 119.5 . . ?
C89 C90 H90 119.5 . . ?
O1 Ni1 N4 91.21(13) . . ?
O1 Ni1 N1 80.56(13) . . ?
O1 Ni1 N2 92.09(13) . . ?
O1 Ni1 N3 93.43(14) . . ?
O2 Ni1 O1 171.27(12) . . ?
O2 Ni1 N4 96.19(12) . . ?
O2 Ni1 N1 94.23(14) . . ?
O2 Ni1 N2 81.12(12) . . ?
O2 Ni1 N3 92.46(14) . . ?
N1 Ni1 N4 94.32(14) . . ?
N1 Ni1 N2 92.93(14) . . ?
N1 Ni1 N3 171.42(14) . . ?
N2 Ni1 N4 172.44(14) . . ?
N2 Ni1 N3 93.41(14) . . ?
N3 Ni1 N4 79.60(14) . . ?
C1 O1 Ni1 111.8(3) . . ?
C24 N4 Ni1 113.5(3) . . ?
C30 N4 Ni1 129.0(3) . . ?
C30 N4 C24 117.4(4) . . ?
C10 O2 Ni1 112.2(3) . . ?
C6 N1 Ni1 112.3(3) . . ?
C7 N1 Ni1 128.1(3) . . ?
C7 N1 C6 119.5(4) . . ?
C15 N2 Ni1 111.3(3) . . ?
C16 N2 Ni1 129.2(3) . . ?
C16 N2 C15 119.5(4) . . ?
C19 N3 Ni1 129.1(3) . . ?
C19 N3 C23 117.8(4) . . ?
C23 N3 Ni1 113.0(3) . . ?
C14 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C14 120.0(4) . . ?
N2 C15 C14 121.3(4) . . ?
N2 C15 C10 114.5(4) . . ?
C14 C15 C10 124.2(4) . . ?
N2 C16 H16 118.9 . . ?
N2 C16 C17 122.2(4) . . ?
C17 C16 H16 118.9 . . ?
N4 C24 C23 116.5(4) . . ?
N4 C24 C25 123.6(4) . . ?
C25 C24 C23 119.8(4) . . ?
N1 C6 C1 115.3(4) . . ?
N1 C6 C5 121.5(4) . . ?
C5 C6 C1 123.2(4) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C22 121.2(4) . . ?
C18 C14 C15 117.3(4) . . ?
C13 C14 C18 125.6(4) . . ?
C13 C14 C15 117.1(4) . . ?
O2 C10 C15 120.7(4) . . ?
O2 C10 C11 125.9(4) . . ?
C11 C10 C15 113.3(4) . . ?
O1 C1 C6 120.0(4) . . ?
O1 C1 C2 125.0(5) . . ?
C2 C1 C6 114.9(5) . . ?
N4 C30 H30 118.7 . . ?
N4 C30 C29 122.7(4) . . ?
C29 C30 H30 118.7 . . ?
C10 C11 Cl3 117.4(3) . . ?
C12 C11 Cl3 118.7(3) . . ?
C12 C11 C10 123.8(4) . . ?
C21 C22 C27 123.1(5) . . ?
C23 C22 C27 118.8(4) . . ?
C23 C22 C21 118.1(4) . . ?
C1 C2 Cl1 117.4(4) . . ?
C1 C2 C3 123.2(5) . . ?
C3 C2 Cl1 119.4(4) . . ?
C14 C13 Cl4 119.6(3) . . ?
C12 C13 Cl4 120.1(3) . . ?
C12 C13 C14 120.4(4) . . ?
N1 C7 H7 118.8 . . ?
N1 C7 C8 122.3(4) . . ?
C8 C7 H7 118.8 . . ?
C25 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C29 C28 C25 119.3(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.9(5) . . ?
C9 C8 H8 120.5 . . ?
N3 C19 H19 118.7 . . ?
N3 C19 C20 122.7(5) . . ?
C20 C19 H19 118.7 . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.9(5) . . ?
C20 C21 H21 120.6 . . ?
N3 C23 C24 117.2(4) . . ?
N3 C23 C22 122.7(4) . . ?
C22 C23 C24 120.1(4) . . ?
C4 C5 C6 117.0(5) . . ?
C9 C5 C6 117.4(4) . . ?
C9 C5 C4 125.6(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C27 C26 H26 119.4 . . ?
C27 C26 C25 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C24 C25 C28 117.4(4) . . ?
C24 C25 C26 118.9(4) . . ?
C28 C25 C26 123.7(4) . . ?
C5 C4 Cl2 119.4(5) . . ?
C3 C4 Cl2 119.2(4) . . ?
C3 C4 C5 121.3(5) . . ?
C8 C9 C5 120.3(5) . . ?
C8 C9 H9 119.9 . . ?
C5 C9 H9 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.6(4) . . ?
C28 C29 H29 120.2 . . ?
O4 Ni2 O3 169.65(12) . . ?
O4 Ni2 N8 92.28(13) . . ?
O4 Ni2 N6 80.85(13) . . ?
O4 Ni2 N7 93.97(13) . . ?
O4 Ni2 N5 91.24(13) . . ?
O3 Ni2 N8 94.71(13) . . ?
O3 Ni2 N6 92.56(13) . . ?
O3 Ni2 N7 94.70(13) . . ?
O3 Ni2 N5 80.81(13) . . ?
N8 Ni2 N7 80.51(16) . . ?
N6 Ni2 N8 172.33(14) . . ?
N6 Ni2 N7 96.46(15) . . ?
N6 Ni2 N5 90.71(15) . . ?
N5 Ni2 N8 92.87(16) . . ?
N5 Ni2 N7 171.72(16) . . ?
C40 O4 Ni2 112.1(2) . . ?
C31 O3 Ni2 112.1(3) . . ?
C56 N8 Ni2 112.3(3) . . ?
C58 N8 Ni2 128.4(3) . . ?
C58 N8 C56 119.2(4) . . ?
C46 N6 Ni2 129.1(3) . . ?
C46 N6 C45 119.0(4) . . ?
C45 N6 Ni2 111.9(3) . . ?
C49 N7 Ni2 130.6(4) . . ?
C49 N7 C57 118.0(4) . . ?
C57 N7 Ni2 111.4(3) . . ?
C44 C43 Cl8 118.8(3) . . ?
C42 C43 Cl8 119.9(3) . . ?
C42 C43 C44 121.3(4) . . ?
C40 C41 Cl7 118.1(3) . . ?
C40 C41 C42 123.5(4) . . ?
C42 C41 Cl7 118.4(3) . . ?
C36 N5 Ni2 112.3(3) . . ?
C37 N5 Ni2 128.7(3) . . ?
C37 N5 C36 118.9(4) . . ?
O4 C40 C41 125.1(4) . . ?
O4 C40 C45 120.2(4) . . ?
C41 C40 C45 114.7(4) . . ?
C43 C44 C48 126.2(4) . . ?
C43 C44 C45 116.9(4) . . ?
C48 C44 C45 116.9(4) . . ?
N6 C46 H46 118.4 . . ?
N6 C46 C47 123.3(4) . . ?
C47 C46 H46 118.4 . . ?
C33 C32 Cl6 118.2(3) . . ?
C31 C32 Cl6 119.1(4) . . ?
C31 C32 C33 122.7(4) . . ?
N7 C49 H49 118.3 . . ?
N7 C49 C50 123.4(6) . . ?
C50 C49 H49 118.3 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C54 C53 C52 119.4(5) . . ?
C44 C48 H48 119.7 . . ?
C47 C48 C44 120.6(4) . . ?
C47 C48 H48 119.7 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33 119.5 . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.6(4) . . ?
C48 C47 H47 120.7 . . ?
O3 C31 C32 125.1(4) . . ?
O3 C31 C36 120.0(4) . . ?
C32 C31 C36 114.9(4) . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
N6 C45 C40 114.8(4) . . ?
N6 C45 C44 121.6(4) . . ?
C44 C45 C40 123.6(4) . . ?
C33 C34 Cl5 120.1(4) . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 Cl5 119.7(4) . . ?
N8 C56 C55 122.0(5) . . ?
N8 C56 C57 118.5(4) . . ?
C55 C56 C57 119.5(5) . . ?
N5 C36 C31 114.7(4) . . ?
N5 C36 C35 122.1(4) . . ?
C35 C36 C31 123.2(4) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C39 C38 C37 119.4(4) . . ?
N5 C37 C38 122.4(4) . . ?
N5 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C34 C35 C39 124.8(4) . . ?
C36 C35 C34 118.1(4) . . ?
C36 C35 C39 117.1(4) . . ?
C38 C39 C35 119.9(5) . . ?
C38 C39 H39 120.0 . . ?
C35 C39 H39 120.0 . . ?
C49 C50 H50 121.0 . . ?
C51 C50 C49 118.0(6) . . ?
C51 C50 H50 121.0 . . ?
N8 C58 H58 118.6 . . ?
N8 C58 C59 122.8(5) . . ?
C59 C58 H58 118.6 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.5(5) . . ?
C52 C51 H51 119.7 . . ?
C60 C55 C56 116.5(5) . . ?
C60 C55 C54 125.1(6) . . ?
C54 C55 C56 118.4(6) . . ?
N7 C57 C56 116.9(4) . . ?
N7 C57 C52 122.6(5) . . ?
C52 C57 C56 120.5(5) . . ?
C55 C60 H60 119.6 . . ?
C59 C60 C55 120.7(5) . . ?
C59 C60 H60 119.6 . . ?
C58 C59 H59 120.6 . . ?
C60 C59 C58 118.9(5) . . ?
C60 C59 H59 120.6 . . ?
C51 C52 C53 123.6(5) . . ?
C51 C52 C57 117.5(5) . . ?
C57 C52 C53 118.9(6) . . ?
C53 C54 C55 123.2(6) . . ?
C53 C54 H54 118.4 . . ?
C55 C54 H54 118.4 . . ?
O7 Ni4 N16 91.83(12) . . ?
O7 Ni4 N15 96.50(13) . . ?
O8 Ni4 O7 171.94(12) . . ?
O8 Ni4 N13 93.99(13) . . ?
O8 Ni4 N16 94.48(12) . . ?
O8 Ni4 N14 81.23(12) . . ?
O8 Ni4 N15 89.54(13) . . ?
N13 Ni4 O7 80.29(13) . . ?
N13 Ni4 N16 96.57(14) . . ?
N13 Ni4 N15 175.24(14) . . ?
N16 Ni4 N15 79.95(15) . . ?
N14 Ni4 O7 93.06(12) . . ?
N14 Ni4 N13 90.37(14) . . ?
N14 Ni4 N16 172.10(14) . . ?
N14 Ni4 N15 93.33(14) . . ?
C91 O7 Ni4 112.0(3) . . ?
C100 O8 Ni4 111.7(2) . . ?
C96 N13 Ni4 112.7(3) . . ?
C97 N13 Ni4 127.7(3) . . ?
C97 N13 C96 119.3(4) . . ?
C114 N16 Ni4 113.1(3) . . ?
C120 N16 Ni4 128.5(3) . . ?
C120 N16 C114 118.5(4) . . ?
C106 N14 Ni4 128.9(3) . . ?
C106 N14 C105 119.3(4) . . ?
C105 N14 Ni4 111.7(3) . . ?
N14 C106 H106 118.5 . . ?
N14 C106 C107 122.9(4) . . ?
C107 C106 H106 118.5 . . ?
C113 N15 Ni4 112.6(3) . . ?
C109 N15 Ni4 129.6(3) . . ?
C109 N15 C113 117.5(4) . . ?
O7 C91 C92 125.5(4) . . ?
O7 C91 C96 120.1(4) . . ?
C92 C91 C96 114.4(4) . . ?
C91 C92 Cl14 118.8(4) . . ?
C91 C92 C93 122.9(4) . . ?
C93 C92 Cl14 118.3(3) . . ?
C104 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C107 C108 C104 120.2(4) . . ?
C105 C104 C108 116.9(4) . . ?
C103 C104 C108 125.1(4) . . ?
C103 C104 C105 117.9(4) . . ?
N14 C105 C104 121.7(4) . . ?
N14 C105 C100 114.9(4) . . ?
C104 C105 C100 123.5(4) . . ?
C95 C94 Cl13 118.8(4) . . ?
C93 C94 Cl13 119.8(3) . . ?
C93 C94 C95 121.4(4) . . ?
N16 C114 C113 117.6(4) . . ?
N16 C114 C115 123.2(4) . . ?
C115 C114 C113 119.1(4) . . ?
N13 C96 C91 114.6(4) . . ?
N13 C96 C95 121.6(4) . . ?
C95 C96 C91 123.7(4) . . ?
C106 C107 H107 120.5 . . ?
C108 C107 C106 118.9(4) . . ?
C108 C107 H107 120.5 . . ?
C97 C98 H98 120.1 . . ?
C99 C98 H98 120.1 . . ?
C99 C98 C97 119.8(4) . . ?
C94 C95 C96 116.8(4) . . ?
C94 C95 C99 125.9(4) . . ?
C96 C95 C99 117.3(4) . . ?
N13 C97 C98 122.5(4) . . ?
N13 C97 H97 118.8 . . ?
C98 C97 H97 118.8 . . ?
C104 C103 Cl15 119.7(3) . . ?
C102 C103 Cl15 120.3(3) . . ?
C102 C103 C104 119.9(4) . . ?
O8 C100 C105 120.4(4) . . ?
O8 C100 C101 125.7(4) . . ?
C101 C100 C105 113.8(4) . . ?
C98 C99 C95 119.5(5) . . ?
C98 C99 H99 120.2 . . ?
C95 C99 H99 120.2 . . ?
C103 C102 H102 119.6 . . ?
C103 C102 C101 120.9(4) . . ?
C101 C102 H102 119.6 . . ?
C119 C118 H118 120.1 . . ?
C119 C118 C115 119.7(4) . . ?
C115 C118 H118 120.1 . . ?
C113 C112 C117 119.1(5) . . ?
C113 C112 C111 117.5(4) . . ?
C111 C112 C117 123.4(5) . . ?
C92 C93 H93 119.7 . . ?
C94 C93 C92 120.7(4) . . ?
C94 C93 H93 119.7 . . ?
N15 C113 C114 116.5(4) . . ?
N15 C113 C112 123.2(4) . . ?
C112 C113 C114 120.3(4) . . ?
C112 C117 H117 119.5 . . ?
C116 C117 C112 120.9(5) . . ?
C116 C117 H117 119.5 . . ?
C117 C116 H116 119.2 . . ?
C117 C116 C115 121.6(4) . . ?
C115 C116 H116 119.2 . . ?
C112 C111 H111 120.5 . . ?
C110 C111 C112 119.0(5) . . ?
C110 C111 H111 120.5 . . ?
N15 C109 H109 118.6 . . ?
N15 C109 C110 122.8(5) . . ?
C110 C109 H109 118.6 . . ?
C100 C101 Cl16 117.9(3) . . ?
C102 C101 Cl16 118.2(3) . . ?
C102 C101 C100 123.9(4) . . ?
C118 C119 H119 120.1 . . ?
C118 C119 C120 119.7(5) . . ?
C120 C119 H119 120.1 . . ?
C111 C110 C109 119.9(5) . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
N16 C120 C119 121.6(5) . . ?
N16 C120 H120 119.2 . . ?
C119 C120 H120 119.2 . . ?
C114 C115 C116 118.8(4) . . ?
C118 C115 C114 117.1(5) . . ?
C118 C115 C116 124.0(4) . . ?
C123 O11 H11 109.5 . . ?
O11 C123 H12A 109.5 . . ?
O11 C123 H12B 109.5 . . ?
O11 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C124 O12 H12D 109.5 . . ?
O12 C124 H12E 109.5 . . ?
O12 C124 H12F 109.5 . . ?
O12 C124 H12G 109.5 . . ?
H12E C124 H12F 109.5 . . ?
H12E C124 H12G 109.5 . . ?
H12F C124 H12G 109.5 . . ?
C121 O9 H9A 109.5 . . ?
O9 C121 H12H 109.5 . . ?
O9 C121 H12I 109.5 . . ?
O9 C121 H12J 109.5 . . ?
H12H C121 H12I 109.5 . . ?
H12H C121 H12J 109.5 . . ?
H12I C121 H12J 109.5 . . ?
C126 O14 H14 109.5 . . ?
O14 C126 H12K 109.5 . . ?
O14 C126 H12L 109.5 . . ?
O14 C126 H12M 109.5 . . ?
H12K C126 H12L 109.5 . . ?
H12K C126 H12M 109.5 . . ?
H12L C126 H12M 109.5 . . ?
C125 O13 H13 109.5 . . ?
O13 C125 H12N 109.5 . . ?
O13 C125 H12O 109.5 . . ?
O13 C125 H12P 109.5 . . ?
H12N C125 H12O 109.5 . . ?
H12N C125 H12P 109.5 . . ?
H12O C125 H12P 109.5 . . ?
C122 O10 H10 109.5 . . ?
O10 C122 H12Q 109.5 . . ?
O10 C122 H12R 109.5 . . ?
O10 C122 H12S 109.5 . . ?
H12Q C122 H12R 109.5 . . ?
H12Q C122 H12S 109.5 . . ?
H12R C122 H12S 109.5 . . ?
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
Ni3 O5 2.049(3) . ?
Ni3 O6 2.059(3) . ?
Ni3 N9 2.069(4) . ?
Ni3 N11 2.102(4) . ?
Ni3 N12 2.086(4) . ?
Ni3 N10 2.071(4) . ?
Cl9 C64 1.746(5) . ?
Cl10 C62 1.744(4) . ?
Cl12 C71 1.735(4) . ?
Cl11 C73 1.745(5) . ?
O5 C61 1.292(5) . ?
O6 C70 1.300(5) . ?
N9 C66 1.365(5) . ?
N9 C67 1.331(5) . ?
N11 C79 1.338(6) . ?
N11 C83 1.359(6) . ?
N12 C84 1.365(7) . ?
N12 C90 1.321(7) . ?
N10 C76 1.319(5) . ?
N10 C75 1.378(5) . ?
C62 C61 1.392(6) . ?
C62 C63 1.407(6) . ?
C64 C65 1.410(6) . ?
C64 C63 1.364(6) . ?
C61 C66 1.449(6) . ?
C69 H69 0.9500 . ?
C69 C65 1.411(6) . ?
C69 C68 1.363(6) . ?
C65 C66 1.416(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.399(7) . ?
C68 H68 0.9500 . ?
C68 C67 1.402(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.406(7) . ?
C70 C71 1.396(6) . ?
C70 C75 1.444(6) . ?
C71 C72 1.388(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.360(7) . ?
C67 H67 0.9500 . ?
C74 C78 1.411(6) . ?
C74 C75 1.406(6) . ?
C74 C73 1.410(6) . ?
C78 H78 0.9500 . ?
C73 C72 1.369(7) . ?
C72 H72 0.9500 . ?
C63 H63 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.347(9) . ?
C87 H87 0.9500 . ?
C87 C86 1.327(11) . ?
C87 C82 1.423(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.404(10) . ?
C86 H86 0.9500 . ?
C86 C85 1.448(11) . ?
C82 C83 1.426(7) . ?
C84 C83 1.431(8) . ?
C84 C85 1.410(7) . ?
C89 H89 0.9500 . ?
C89 C88 1.362(10) . ?
C89 C90 1.431(9) . ?
C88 H88 0.9500 . ?
C88 C85 1.362(10) . ?
C90 H90 0.9500 . ?
Ni1 O1 2.062(3) . ?
Ni1 N4 2.084(3) . ?
Ni1 O2 2.043(3) . ?
Ni1 N1 2.068(4) . ?
Ni1 N2 2.073(4) . ?
Ni1 N3 2.082(4) . ?
Cl4 C13 1.739(4) . ?
Cl3 C11 1.747(4) . ?
Cl1 C2 1.739(6) . ?
Cl2 C4 1.742(5) . ?
O1 C1 1.310(6) . ?
N4 C24 1.357(6) . ?
N4 C30 1.332(6) . ?
O2 C10 1.288(5) . ?
N1 C6 1.358(5) . ?
N1 C7 1.321(6) . ?
N2 C15 1.374(5) . ?
N2 C16 1.319(5) . ?
N3 C19 1.332(6) . ?
N3 C23 1.363(5) . ?
C18 H18 0.9500 . ?
C18 C14 1.412(6) . ?
C18 C17 1.361(6) . ?
C15 C14 1.421(6) . ?
C15 C10 1.445(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(6) . ?
C24 C23 1.436(6) . ?
C24 C25 1.401(6) . ?
C6 C1 1.433(7) . ?
C6 C5 1.419(7) . ?
C27 H27 0.9500 . ?
C27 C22 1.434(6) . ?
C27 C26 1.349(6) . ?
C14 C13 1.409(6) . ?
C10 C11 1.401(6) . ?
C1 C2 1.390(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.411(6) . ?
C11 C12 1.387(6) . ?
C22 C21 1.405(6) . ?
C22 C23 1.400(6) . ?
C2 C3 1.393(8) . ?
C13 C12 1.371(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(7) . ?
C28 H28 0.9500 . ?
C28 C25 1.410(6) . ?
C28 C29 1.359(7) . ?
C12 H12 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.364(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(7) . ?
C17 H17 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.366(7) . ?
C5 C4 1.407(7) . ?
C5 C9 1.399(8) . ?
C20 H20 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.435(7) . ?
C4 C3 1.362(8) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C29 H29 0.9500 . ?
Ni2 O4 2.049(3) . ?
Ni2 O3 2.061(3) . ?
Ni2 N8 2.078(4) . ?
Ni2 N6 2.063(4) . ?
Ni2 N7 2.091(4) . ?
Ni2 N5 2.067(4) . ?
Cl8 C43 1.745(5) . ?
Cl7 C41 1.745(4) . ?
Cl6 C32 1.735(4) . ?
Cl5 C34 1.741(5) . ?
O4 C40 1.297(5) . ?
O3 C31 1.305(5) . ?
N8 C56 1.341(6) . ?
N8 C58 1.330(6) . ?
N6 C46 1.321(5) . ?
N6 C45 1.365(5) . ?
N7 C49 1.311(7) . ?
N7 C57 1.379(6) . ?
C43 C44 1.415(6) . ?
C43 C42 1.371(6) . ?
C41 C40 1.394(6) . ?
C41 C42 1.399(6) . ?
N5 C36 1.370(5) . ?
N5 C37 1.321(5) . ?
C40 C45 1.438(6) . ?
C44 C48 1.417(6) . ?
C44 C45 1.418(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.402(6) . ?
C32 C33 1.401(7) . ?
C32 C31 1.391(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.417(7) . ?
C53 H53 0.9500 . ?
C53 C52 1.453(8) . ?
C53 C54 1.361(9) . ?
C48 H48 0.9500 . ?
C48 C47 1.355(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(7) . ?
C47 H47 0.9500 . ?
C31 C36 1.448(6) . ?
C42 H42 0.9500 . ?
C34 C35 1.416(6) . ?
C56 C55 1.429(7) . ?
C56 C57 1.429(7) . ?
C36 C35 1.397(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.403(7) . ?
C38 C39 1.353(7) . ?
C37 H37 0.9500 . ?
C35 C39 1.422(6) . ?
C39 H39 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.382(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(8) . ?
C55 C60 1.399(8) . ?
C55 C54 1.405(8) . ?
C57 C52 1.404(7) . ?
C60 H60 0.9500 . ?
C60 C59 1.363(8) . ?
C59 H59 0.9500 . ?
C54 H54 0.9500 . ?
Ni4 O7 2.069(3) . ?
Ni4 O8 2.059(3) . ?
Ni4 N13 2.062(4) . ?
Ni4 N16 2.075(3) . ?
Ni4 N14 2.059(3) . ?
Ni4 N15 2.084(4) . ?
Cl15 C103 1.740(4) . ?
Cl14 C92 1.728(5) . ?
Cl13 C94 1.748(5) . ?
Cl16 C101 1.744(4) . ?
O7 C91 1.303(5) . ?
O8 C100 1.291(5) . ?
N13 C96 1.366(5) . ?
N13 C97 1.318(6) . ?
N16 C114 1.352(6) . ?
N16 C120 1.322(6) . ?
N14 C106 1.313(5) . ?
N14 C105 1.368(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.403(6) . ?
N15 C113 1.369(5) . ?
N15 C109 1.323(6) . ?
C91 C92 1.391(6) . ?
C91 C96 1.439(6) . ?
C92 C93 1.410(7) . ?
C108 H108 0.9500 . ?
C108 C104 1.417(6) . ?
C108 C107 1.363(6) . ?
C104 C105 1.416(6) . ?
C104 C103 1.412(6) . ?
C105 C100 1.448(6) . ?
C94 C95 1.410(6) . ?
C94 C93 1.350(7) . ?
C114 C113 1.433(6) . ?
C114 C115 1.412(6) . ?
C96 C95 1.417(6) . ?
C107 H107 0.9500 . ?
C98 H98 0.9500 . ?
C98 C97 1.400(7) . ?
C98 C99 1.359(7) . ?
C95 C99 1.418(6) . ?
C97 H97 0.9500 . ?
C103 C102 1.378(6) . ?
C100 C101 1.399(6) . ?
C99 H99 0.9500 . ?
C102 H102 0.9500 . ?
C102 C101 1.387(6) . ?
C118 H118 0.9500 . ?
C118 C119 1.351(7) . ?
C118 C115 1.403(7) . ?
C112 C113 1.397(7) . ?
C112 C117 1.431(7) . ?
C112 C111 1.410(7) . ?
C93 H93 0.9500 . ?
C117 H117 0.9500 . ?
C117 C116 1.342(7) . ?
C116 H116 0.9500 . ?
C116 C115 1.430(7) . ?
C111 H111 0.9500 . ?
C111 C110 1.363(7) . ?
C109 H109 0.9500 . ?
C109 C110 1.401(7) . ?
C119 H119 0.9500 . ?
C119 C120 1.431(7) . ?
C110 H110 0.9500 . ?
C120 H120 0.9500 . ?
O11 H11 0.8400 . ?
O11 C123 1.415(6) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
O12 H12D 0.8400 . ?
O12 C124 1.406(7) . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
O9 H9A 0.8400 . ?
O9 C121 1.388(9) . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
C121 H12J 0.9800 . ?
O14 H14 0.8400 . ?
O14 C126 1.416(7) . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C126 H12M 0.9800 . ?
O13 H13 0.8400 . ?
O13 C125 1.477(10) . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C125 H12P 0.9800 . ?
O10 H10 0.8400 . ?
O10 C122 1.435(8) . ?
C122 H12Q 0.9800 . ?
C122 H12R 0.9800 . ?
C122 H12S 0.9800 . ?
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
Ni3 O5 C61 C62 177.8(3) . . . . ?
Ni3 O5 C61 C66 -2.8(4) . . . . ?
Ni3 O6 C70 C71 171.8(4) . . . . ?
Ni3 O6 C70 C75 -7.5(5) . . . . ?
Ni3 N9 C66 C61 1.0(4) . . . . ?
Ni3 N9 C66 C65 -178.5(3) . . . . ?
Ni3 N9 C67 C68 179.6(3) . . . . ?
Ni3 N11 C79 C80 174.8(4) . . . . ?
Ni3 N11 C83 C82 -175.0(3) . . . . ?
Ni3 N11 C83 C84 4.0(5) . . . . ?
Ni3 N12 C84 C83 -3.6(5) . . . . ?
Ni3 N12 C84 C85 175.3(4) . . . . ?
Ni3 N12 C90 C89 -174.8(4) . . . . ?
Ni3 N10 C76 C77 175.4(4) . . . . ?
Ni3 N10 C75 C70 5.2(5) . . . . ?
Ni3 N10 C75 C74 -175.8(4) . . . . ?
Cl9 C64 C65 C69 -0.9(6) . . . . ?
Cl9 C64 C65 C66 179.2(3) . . . . ?
Cl9 C64 C63 C62 -177.8(3) . . . . ?
Cl10 C62 C61 O5 0.1(6) . . . . ?
Cl10 C62 C61 C66 -179.3(3) . . . . ?
Cl10 C62 C63 C64 178.7(3) . . . . ?
Cl12 C71 C72 C73 177.1(4) . . . . ?
Cl11 C73 C72 C71 -178.1(4) . . . . ?
O5 C61 C66 N9 1.3(5) . . . . ?
O5 C61 C66 C65 -179.3(4) . . . . ?
O6 C70 C71 Cl12 1.5(7) . . . . ?
O6 C70 C71 C72 178.6(4) . . . . ?
O6 C70 C75 N10 1.6(6) . . . . ?
O6 C70 C75 C74 -177.5(4) . . . . ?
N11 C79 C80 C81 -0.3(8) . . . . ?
N12 C84 C83 N11 -0.3(6) . . . . ?
N12 C84 C83 C82 178.7(4) . . . . ?
N12 C84 C85 C86 -177.7(5) . . . . ?
N12 C84 C85 C88 0.0(8) . . . . ?
N10 C76 C77 C78 0.1(8) . . . . ?
C62 C61 C66 N9 -179.3(3) . . . . ?
C62 C61 C66 C65 0.2(6) . . . . ?
C64 C65 C66 N9 178.4(4) . . . . ?
C64 C65 C66 C61 -1.0(6) . . . . ?
C61 C62 C63 C64 -1.9(6) . . . . ?
C69 C65 C66 N9 -1.6(6) . . . . ?
C69 C65 C66 C61 179.0(4) . . . . ?
C69 C68 C67 N9 -0.8(7) . . . . ?
C65 C64 C63 C62 1.0(6) . . . . ?
C65 C69 C68 C67 0.2(6) . . . . ?
C79 N11 C83 C82 0.8(6) . . . . ?
C79 N11 C83 C84 179.7(4) . . . . ?
C79 C80 C81 C82 0.1(8) . . . . ?
C68 C69 C65 C64 -179.1(4) . . . . ?
C68 C69 C65 C66 0.9(6) . . . . ?
C76 N10 C75 C70 -179.2(4) . . . . ?
C76 N10 C75 C74 -0.2(7) . . . . ?
C76 C77 C78 C74 -1.4(8) . . . . ?
C70 C71 C72 C73 0.0(8) . . . . ?
C71 C70 C75 N10 -177.8(4) . . . . ?
C71 C70 C75 C74 3.2(7) . . . . ?
C66 N9 C67 C68 0.1(6) . . . . ?
C67 N9 C66 C61 -179.5(4) . . . . ?
C67 N9 C66 C65 1.1(6) . . . . ?
C74 C73 C72 C71 1.2(8) . . . . ?
C78 C74 C75 N10 -1.2(7) . . . . ?
C78 C74 C75 C70 177.8(4) . . . . ?
C78 C74 C73 Cl11 -0.7(7) . . . . ?
C78 C74 C73 C72 179.9(5) . . . . ?
C75 N10 C76 C77 0.7(7) . . . . ?
C75 C70 C71 Cl12 -179.2(3) . . . . ?
C75 C70 C71 C72 -2.1(7) . . . . ?
C75 C74 C78 C77 1.9(7) . . . . ?
C75 C74 C73 Cl11 179.1(4) . . . . ?
C75 C74 C73 C72 -0.2(7) . . . . ?
C73 C74 C78 C77 -178.2(5) . . . . ?
C73 C74 C75 N10 179.0(4) . . . . ?
C73 C74 C75 C70 -2.1(7) . . . . ?
C63 C62 C61 O5 -179.3(4) . . . . ?
C63 C62 C61 C66 1.3(6) . . . . ?
C63 C64 C65 C69 -179.6(4) . . . . ?
C63 C64 C65 C66 0.4(6) . . . . ?
C80 C81 C82 C87 -178.4(5) . . . . ?
C80 C81 C82 C83 0.6(8) . . . . ?
C87 C86 C85 C84 -0.9(9) . . . . ?
C87 C86 C85 C88 -178.4(6) . . . . ?
C87 C82 C83 N11 178.0(5) . . . . ?
C87 C82 C83 C84 -0.9(7) . . . . ?
C81 C82 C83 N11 -1.0(7) . . . . ?
C81 C82 C83 C84 -179.9(5) . . . . ?
C86 C87 C82 C81 -179.8(6) . . . . ?
C86 C87 C82 C83 1.2(9) . . . . ?
C82 C87 C86 C85 -0.4(10) . . . . ?
C84 N12 C90 C89 0.3(7) . . . . ?
C89 C88 C85 C86 178.3(6) . . . . ?
C89 C88 C85 C84 0.6(8) . . . . ?
C83 N11 C79 C80 -0.1(7) . . . . ?
C83 C84 C85 C86 1.1(7) . . . . ?
C83 C84 C85 C88 178.9(5) . . . . ?
C88 C89 C90 N12 0.4(8) . . . . ?
C85 C84 C83 N11 -179.2(4) . . . . ?
C85 C84 C83 C82 -0.3(7) . . . . ?
C90 N12 C84 C83 -179.4(4) . . . . ?
C90 N12 C84 C85 -0.5(7) . . . . ?
C90 C89 C88 C85 -0.8(9) . . . . ?
Ni1 O1 C1 C6 -2.7(5) . . . . ?
Ni1 O1 C1 C2 175.4(3) . . . . ?
Ni1 N4 C24 C23 4.1(5) . . . . ?
Ni1 N4 C24 C25 -178.3(3) . . . . ?
Ni1 N4 C30 C29 176.4(3) . . . . ?
Ni1 O2 C10 C15 2.3(5) . . . . ?
Ni1 O2 C10 C11 -178.2(4) . . . . ?
Ni1 N1 C6 C1 -0.9(5) . . . . ?
Ni1 N1 C6 C5 -178.8(3) . . . . ?
Ni1 N1 C7 C8 178.6(3) . . . . ?
Ni1 N2 C15 C14 177.7(3) . . . . ?
Ni1 N2 C15 C10 -2.9(5) . . . . ?
Ni1 N2 C16 C17 -178.5(3) . . . . ?
Ni1 N3 C19 C20 175.8(4) . . . . ?
Ni1 N3 C23 C24 1.7(5) . . . . ?
Ni1 N3 C23 C22 -177.7(3) . . . . ?
Cl4 C13 C12 C11 -179.5(4) . . . . ?
Cl3 C11 C12 C13 -177.6(4) . . . . ?
Cl1 C2 C3 C4 -176.5(4) . . . . ?
Cl2 C4 C3 C2 177.8(4) . . . . ?
O1 C1 C2 Cl1 -2.8(6) . . . . ?
O1 C1 C2 C3 178.4(4) . . . . ?
N4 C24 C23 N3 -3.9(6) . . . . ?
N4 C24 C23 C22 175.5(4) . . . . ?
N4 C24 C25 C28 1.8(6) . . . . ?
N4 C24 C25 C26 -176.9(4) . . . . ?
N4 C30 C29 C28 0.8(7) . . . . ?
O2 C10 C11 Cl3 -2.7(6) . . . . ?
O2 C10 C11 C12 178.9(4) . . . . ?
N1 C6 C1 O1 2.5(6) . . . . ?
N1 C6 C1 C2 -175.8(4) . . . . ?
N1 C6 C5 C4 178.1(4) . . . . ?
N1 C6 C5 C9 -0.5(6) . . . . ?
N1 C7 C8 C9 0.3(8) . . . . ?
N2 C15 C14 C18 1.2(6) . . . . ?
N2 C15 C14 C13 -179.0(4) . . . . ?
N2 C15 C10 O2 0.5(6) . . . . ?
N2 C15 C10 C11 -179.1(4) . . . . ?
N2 C16 C17 C18 0.7(7) . . . . ?
N3 C19 C20 C21 1.4(8) . . . . ?
C18 C14 C13 Cl4 -1.7(6) . . . . ?
C18 C14 C13 C12 177.3(4) . . . . ?
C15 N2 C16 C17 0.4(7) . . . . ?
C15 C14 C13 Cl4 178.4(3) . . . . ?
C15 C14 C13 C12 -2.5(6) . . . . ?
C15 C10 C11 Cl3 176.9(3) . . . . ?
C15 C10 C11 C12 -1.5(6) . . . . ?
C16 N2 C15 C14 -1.4(6) . . . . ?
C16 N2 C15 C10 178.0(4) . . . . ?
C24 N4 C30 C29 -0.4(6) . . . . ?
C6 N1 C7 C8 0.7(7) . . . . ?
C6 C1 C2 Cl1 175.4(3) . . . . ?
C6 C1 C2 C3 -3.4(6) . . . . ?
C6 C5 C4 Cl2 -179.0(3) . . . . ?
C6 C5 C4 C3 -1.7(7) . . . . ?
C6 C5 C9 C8 1.6(7) . . . . ?
C27 C22 C21 C20 178.9(5) . . . . ?
C27 C22 C23 N3 -178.3(4) . . . . ?
C27 C22 C23 C24 2.3(6) . . . . ?
C27 C26 C25 C24 0.9(7) . . . . ?
C27 C26 C25 C28 -177.8(4) . . . . ?
C14 C18 C17 C16 -0.9(7) . . . . ?
C14 C15 C10 O2 179.8(4) . . . . ?
C14 C15 C10 C11 0.2(6) . . . . ?
C14 C13 C12 C11 1.4(7) . . . . ?
C10 C15 C14 C18 -178.1(4) . . . . ?
C10 C15 C14 C13 1.7(6) . . . . ?
C10 C11 C12 C13 0.7(7) . . . . ?
C1 C6 C5 C4 0.3(6) . . . . ?
C1 C6 C5 C9 -178.3(4) . . . . ?
C1 C2 C3 C4 2.3(7) . . . . ?
C30 N4 C24 C23 -178.6(4) . . . . ?
C30 N4 C24 C25 -0.9(6) . . . . ?
C22 C27 C26 C25 -0.8(7) . . . . ?
C22 C21 C20 C19 -0.5(8) . . . . ?
C7 N1 C6 C1 177.4(4) . . . . ?
C7 N1 C6 C5 -0.6(6) . . . . ?
C7 C8 C9 C5 -1.5(8) . . . . ?
C19 N3 C23 C24 178.9(4) . . . . ?
C19 N3 C23 C22 -0.5(6) . . . . ?
C17 C18 C14 C15 0.0(7) . . . . ?
C17 C18 C14 C13 -179.9(4) . . . . ?
C21 C22 C23 N3 1.3(7) . . . . ?
C21 C22 C23 C24 -178.1(4) . . . . ?
C23 N3 C19 C20 -0.9(7) . . . . ?
C23 C24 C25 C28 179.4(4) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
C23 C22 C21 C20 -0.8(7) . . . . ?
C5 C6 C1 O1 -179.6(4) . . . . ?
C5 C6 C1 C2 2.1(6) . . . . ?
C5 C4 C3 C2 0.5(7) . . . . ?
C26 C27 C22 C21 179.6(4) . . . . ?
C26 C27 C22 C23 -0.7(7) . . . . ?
C25 C24 C23 N3 178.3(4) . . . . ?
C25 C24 C23 C22 -2.3(6) . . . . ?
C25 C28 C29 C30 0.1(6) . . . . ?
C4 C5 C9 C8 -176.9(5) . . . . ?
C9 C5 C4 Cl2 -0.5(7) . . . . ?
C9 C5 C4 C3 176.8(5) . . . . ?
C29 C28 C25 C24 -1.3(6) . . . . ?
C29 C28 C25 C26 177.3(4) . . . . ?
Ni2 O4 C40 C41 -178.3(3) . . . . ?
Ni2 O4 C40 C45 3.8(5) . . . . ?
Ni2 O3 C31 C32 -177.6(4) . . . . ?
Ni2 O3 C31 C36 3.7(5) . . . . ?
Ni2 N8 C56 C55 -174.9(3) . . . . ?
Ni2 N8 C56 C57 4.4(5) . . . . ?
Ni2 N8 C58 C59 174.4(3) . . . . ?
Ni2 N6 C46 C47 -177.6(3) . . . . ?
Ni2 N6 C45 C40 -1.3(4) . . . . ?
Ni2 N6 C45 C44 177.0(3) . . . . ?
Ni2 N7 C49 C50 -175.0(4) . . . . ?
Ni2 N7 C57 C56 -4.4(5) . . . . ?
Ni2 N7 C57 C52 174.8(3) . . . . ?
Ni2 N5 C36 C31 0.2(5) . . . . ?
Ni2 N5 C36 C35 -179.6(4) . . . . ?
Ni2 N5 C37 C38 178.6(4) . . . . ?
Cl8 C43 C44 C48 0.8(6) . . . . ?
Cl8 C43 C44 C45 -178.5(3) . . . . ?
Cl8 C43 C42 C41 178.6(3) . . . . ?
Cl7 C41 C40 O4 0.3(6) . . . . ?
Cl7 C41 C40 C45 178.3(3) . . . . ?
Cl7 C41 C42 C43 -179.0(3) . . . . ?
Cl6 C32 C33 C34 -178.5(4) . . . . ?
Cl6 C32 C31 O3 0.6(7) . . . . ?
Cl6 C32 C31 C36 179.3(3) . . . . ?
Cl5 C34 C35 C36 176.4(4) . . . . ?
Cl5 C34 C35 C39 -3.6(8) . . . . ?
O4 C40 C45 N6 -1.7(6) . . . . ?
O4 C40 C45 C44 180.0(4) . . . . ?
O3 C31 C36 N5 -2.7(6) . . . . ?
O3 C31 C36 C35 177.1(4) . . . . ?
N8 C56 C55 C60 -0.5(7) . . . . ?
N8 C56 C55 C54 178.1(4) . . . . ?
N8 C56 C57 N7 0.0(6) . . . . ?
N8 C56 C57 C52 -179.1(4) . . . . ?
N8 C58 C59 C60 0.2(7) . . . . ?
N6 C46 C47 C48 0.8(7) . . . . ?
N7 C49 C50 C51 0.5(8) . . . . ?
N7 C57 C52 C53 -177.3(4) . . . . ?
N7 C57 C52 C51 1.3(7) . . . . ?
C43 C44 C48 C47 -179.8(4) . . . . ?
C43 C44 C45 N6 -179.5(4) . . . . ?
C43 C44 C45 C40 -1.3(6) . . . . ?
C41 C40 C45 N6 -179.8(4) . . . . ?
C41 C40 C45 C44 1.9(6) . . . . ?
N5 C36 C35 C34 -178.1(5) . . . . ?
N5 C36 C35 C39 1.9(7) . . . . ?
C40 C41 C42 C43 1.2(6) . . . . ?
C44 C43 C42 C41 -0.4(6) . . . . ?
C44 C48 C47 C46 -0.4(6) . . . . ?
C46 N6 C45 C40 -179.1(4) . . . . ?
C46 N6 C45 C44 -0.8(6) . . . . ?
C32 C33 C34 Cl5 -177.6(4) . . . . ?
C32 C33 C34 C35 0.1(8) . . . . ?
C32 C31 C36 N5 178.5(4) . . . . ?
C32 C31 C36 C35 -1.7(7) . . . . ?
C49 N7 C57 C56 178.6(4) . . . . ?
C49 N7 C57 C52 -2.2(7) . . . . ?
C49 C50 C51 C52 -1.5(8) . . . . ?
C48 C44 C45 N6 1.2(6) . . . . ?
C48 C44 C45 C40 179.3(4) . . . . ?
C33 C32 C31 O3 -178.3(4) . . . . ?
C33 C32 C31 C36 0.4(7) . . . . ?
C33 C34 C35 C36 -1.3(8) . . . . ?
C33 C34 C35 C39 178.7(5) . . . . ?
C31 C32 C33 C34 0.4(8) . . . . ?
C31 C36 C35 C34 2.2(7) . . . . ?
C31 C36 C35 C39 -177.8(5) . . . . ?
C42 C43 C44 C48 179.8(4) . . . . ?
C42 C43 C44 C45 0.5(6) . . . . ?
C42 C41 C40 O4 -179.8(4) . . . . ?
C42 C41 C40 C45 -1.8(6) . . . . ?
C45 N6 C46 C47 -0.2(6) . . . . ?
C45 C44 C48 C47 -0.5(6) . . . . ?
C34 C35 C39 C38 177.5(6) . . . . ?
C56 N8 C58 C59 -1.1(7) . . . . ?
C56 C55 C60 C59 -0.4(7) . . . . ?
C56 C55 C54 C53 0.1(8) . . . . ?
C56 C57 C52 C53 1.8(7) . . . . ?
C56 C57 C52 C51 -179.6(4) . . . . ?
C36 N5 C37 C38 -0.2(8) . . . . ?
C36 C35 C39 C38 -2.5(8) . . . . ?
C37 N5 C36 C31 179.2(4) . . . . ?
C37 N5 C36 C35 -0.6(7) . . . . ?
C37 C38 C39 C35 1.8(9) . . . . ?
C39 C38 C37 N5 -0.5(9) . . . . ?
C50 C51 C52 C53 179.1(5) . . . . ?
C50 C51 C52 C57 0.6(8) . . . . ?
C58 N8 C56 C55 1.3(6) . . . . ?
C58 N8 C56 C57 -179.4(4) . . . . ?
C55 C56 C57 N7 179.3(4) . . . . ?
C55 C56 C57 C52 0.2(7) . . . . ?
C55 C60 C59 C58 0.6(7) . . . . ?
C57 N7 C49 C50 1.3(7) . . . . ?
C57 C56 C55 C60 -179.8(4) . . . . ?
C57 C56 C55 C54 -1.1(7) . . . . ?
C60 C55 C54 C53 178.6(5) . . . . ?
C52 C53 C54 C55 1.9(8) . . . . ?
C54 C53 C52 C51 178.7(5) . . . . ?
C54 C53 C52 C57 -2.8(7) . . . . ?
C54 C55 C60 C59 -179.0(5) . . . . ?
Ni4 O7 C91 C92 175.5(3) . . . . ?
Ni4 O7 C91 C96 -4.3(4) . . . . ?
Ni4 O8 C100 C105 1.7(5) . . . . ?
Ni4 O8 C100 C101 -179.5(4) . . . . ?
Ni4 N13 C96 C91 4.7(4) . . . . ?
Ni4 N13 C96 C95 -174.5(3) . . . . ?
Ni4 N13 C97 C98 172.8(3) . . . . ?
Ni4 N16 C114 C113 -0.3(5) . . . . ?
Ni4 N16 C114 C115 178.7(3) . . . . ?
Ni4 N16 C120 C119 179.2(3) . . . . ?
Ni4 N14 C106 C107 179.3(3) . . . . ?
Ni4 N14 C105 C104 179.2(3) . . . . ?
Ni4 N14 C105 C100 -1.2(5) . . . . ?
Ni4 N15 C113 C114 5.8(5) . . . . ?
Ni4 N15 C113 C112 -174.0(3) . . . . ?
Ni4 N15 C109 C110 172.2(4) . . . . ?
Cl15 C103 C102 C101 -178.1(4) . . . . ?
Cl14 C92 C93 C94 178.8(3) . . . . ?
Cl13 C94 C95 C96 -177.0(3) . . . . ?
Cl13 C94 C95 C99 1.2(6) . . . . ?
Cl13 C94 C93 C92 177.7(3) . . . . ?
O7 C91 C92 Cl14 1.9(6) . . . . ?
O7 C91 C92 C93 -178.1(4) . . . . ?
O7 C91 C96 N13 -0.2(5) . . . . ?
O7 C91 C96 C95 178.9(4) . . . . ?
O8 C100 C101 Cl16 1.6(7) . . . . ?
O8 C100 C101 C102 -178.7(5) . . . . ?
N13 C96 C95 C94 178.7(4) . . . . ?
N13 C96 C95 C99 0.3(6) . . . . ?
N16 C114 C113 N15 -3.7(6) . . . . ?
N16 C114 C113 C112 176.0(4) . . . . ?
N16 C114 C115 C118 1.9(6) . . . . ?
N16 C114 C115 C116 -177.2(4) . . . . ?
N14 C106 C107 C108 1.3(7) . . . . ?
N14 C105 C100 O8 -0.4(6) . . . . ?
N14 C105 C100 C101 -179.3(4) . . . . ?
C106 N14 C105 C104 -1.2(6) . . . . ?
C106 N14 C105 C100 178.5(4) . . . . ?
N15 C109 C110 C111 0.4(8) . . . . ?
C91 C92 C93 C94 -1.2(7) . . . . ?
C91 C96 C95 C94 -0.4(6) . . . . ?
C91 C96 C95 C99 -178.8(4) . . . . ?
C92 C91 C96 N13 179.9(4) . . . . ?
C92 C91 C96 C95 -0.9(6) . . . . ?
C108 C104 C105 N14 1.5(6) . . . . ?
C108 C104 C105 C100 -178.1(4) . . . . ?
C108 C104 C103 Cl15 -2.9(6) . . . . ?
C108 C104 C103 C102 176.6(4) . . . . ?
C104 C108 C107 C106 -0.9(7) . . . . ?
C104 C105 C100 O8 179.2(4) . . . . ?
C104 C105 C100 C101 0.3(6) . . . . ?
C104 C103 C102 C101 2.5(7) . . . . ?
C105 N14 C106 C107 -0.3(7) . . . . ?
C105 C104 C103 Cl15 178.6(3) . . . . ?
C105 C104 C103 C102 -1.9(7) . . . . ?
C105 C100 C101 Cl16 -179.6(3) . . . . ?
C105 C100 C101 C102 0.2(7) . . . . ?
C94 C95 C99 C98 -177.2(4) . . . . ?
C114 N16 C120 C119 -1.6(6) . . . . ?
C96 N13 C97 C98 0.3(6) . . . . ?
C96 C91 C92 Cl14 -178.3(3) . . . . ?
C96 C91 C92 C93 1.7(6) . . . . ?
C96 C95 C99 C98 1.0(6) . . . . ?
C107 C108 C104 C105 -0.4(6) . . . . ?
C107 C108 C104 C103 -178.9(4) . . . . ?
C95 C94 C93 C92 -0.3(7) . . . . ?
C97 N13 C96 C91 178.2(4) . . . . ?
C97 N13 C96 C95 -1.0(6) . . . . ?
C97 C98 C99 C95 -1.7(7) . . . . ?
C103 C104 C105 N14 -179.9(4) . . . . ?
C103 C104 C105 C100 0.5(7) . . . . ?
C103 C102 C101 Cl16 178.2(4) . . . . ?
C103 C102 C101 C100 -1.6(8) . . . . ?
C99 C98 C97 N13 1.1(7) . . . . ?
C118 C119 C120 N16 2.5(7) . . . . ?
C112 C117 C116 C115 -2.9(7) . . . . ?
C112 C111 C110 C109 1.4(8) . . . . ?
C93 C94 C95 C96 1.0(6) . . . . ?
C93 C94 C95 C99 179.3(4) . . . . ?
C113 N15 C109 C110 -1.5(7) . . . . ?
C113 C114 C115 C118 -179.1(4) . . . . ?
C113 C114 C115 C116 1.8(6) . . . . ?
C113 C112 C117 C116 1.6(7) . . . . ?
C113 C112 C111 C110 -2.0(7) . . . . ?
C117 C112 C113 N15 -178.9(4) . . . . ?
C117 C112 C113 C114 1.4(7) . . . . ?
C117 C112 C111 C110 177.9(5) . . . . ?
C117 C116 C115 C114 1.2(7) . . . . ?
C117 C116 C115 C118 -177.8(5) . . . . ?
C111 C112 C113 N15 1.0(7) . . . . ?
C111 C112 C113 C114 -178.7(4) . . . . ?
C111 C112 C117 C116 -178.3(5) . . . . ?
C109 N15 C113 C114 -179.5(4) . . . . ?
C109 N15 C113 C112 0.7(6) . . . . ?
C119 C118 C115 C114 -0.9(7) . . . . ?
C119 C118 C115 C116 178.1(5) . . . . ?
C120 N16 C114 C113 -179.6(4) . . . . ?
C120 N16 C114 C115 -0.7(6) . . . . ?
C115 C114 C113 N15 177.3(4) . . . . ?
C115 C114 C113 C112 -3.0(6) . . . . ?
C115 C118 C119 C120 -1.2(7) . . . . ?
