#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:32:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180341 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/10/7201093.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_7201093
loop_
_publ_author_name
'Halder, Partha'
'Chakraborty, Biswarup'
'Banerjee, Priya Ranjan'
'Zangrando, Ennio'
'Paine, Tapan Kanti'
_publ_section_title
;
 Role of α-hydroxycarboxylic acids in the construction of
 supramolecular assemblies of nickel(ii) complexes with nitrogen donor
 coligands
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2650
_journal_paper_doi               10.1039/b904939h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety
'4(C29 H31 N4 Ni O3 1+), 4(B C24 H20 1-), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C53.13 H51.25 B Cl0.25 N4 Ni O3'
_chemical_formula_weight         872.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.07(2)
_cell_angle_beta                 95.62(2)
_cell_angle_gamma                107.28(2)
_cell_formula_units_Z            8
_cell_length_a                   18.582(2)
_cell_length_b                   20.431(3)
_cell_length_c                   25.719(3)
_cell_measurement_temperature    120(2)
_cell_volume                     8938(3)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS)'
_computing_data_reduction        'Bruker Apex II'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'w/ and f/ scan'
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            71126
_diffrn_reflns_theta_full        22.97
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.8670
_exptl_absorpt_correction_T_min  0.7536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker (2000) SADABS
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3674
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.159
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2275
_refine_ls_number_reflns         24697
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+6.6477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                16896
_reflns_number_total             24697
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b904939h.txt
_cod_data_source_block           ph156
_cod_original_cell_volume        8937.4(19)
_cod_database_code               7201093
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.66242(3) 0.83938(3) 0.32967(2) 0.02295(14) Uani 1 1 d . . .
O1 O 0.74938(15) 0.92227(14) 0.31350(11) 0.0233(7) Uani 1 1 d . . .
H1 H 0.734(2) 0.946(2) 0.2947(16) 0.028 Uiso 1 1 d . . .
O2 O 0.70642(14) 0.78394(14) 0.27352(10) 0.0236(6) Uani 1 1 d . . .
O3 O 0.80198(15) 0.78932(14) 0.22693(11) 0.0298(7) Uani 1 1 d . . .
N1 N 0.73907(19) 0.84304(18) 0.39928(13) 0.0277(8) Uani 1 1 d . . .
N2 N 0.6379(2) 0.91210(18) 0.38905(14) 0.0332(9) Uani 1 1 d . . .
N3 N 0.5761(2) 0.8619(2) 0.27937(15) 0.0335(9) Uani 1 1 d . . .
N4 N 0.56383(18) 0.76457(18) 0.34582(13) 0.0252(8) Uani 1 1 d . . .
C1 C 0.7775(2) 0.7982(2) 0.40775(18) 0.0326(11) Uani 1 1 d . . .
C2 C 0.8310(3) 0.8152(3) 0.4545(2) 0.0486(14) Uani 1 1 d . . .
H2 H 0.8584 0.7837 0.4589 0.058 Uiso 1 1 calc R . .
C3 C 0.8444(3) 0.8755(3) 0.4932(2) 0.0640(18) Uani 1 1 d . . .
H3 H 0.8813 0.8872 0.5251 0.077 Uiso 1 1 calc R . .
C4 C 0.8039(3) 0.9204(3) 0.4863(2) 0.0574(16) Uani 1 1 d . . .
H4 H 0.8111 0.9627 0.5139 0.069 Uiso 1 1 calc R . .
C5 C 0.7522(3) 0.9030(2) 0.43839(18) 0.0367(12) Uani 1 1 d . . .
C6 C 0.5556(3) 0.9147(3) 0.3103(2) 0.0404(13) Uani 1 1 d . . .
C7 C 0.4912(3) 0.9288(3) 0.2949(3) 0.0636(17) Uani 1 1 d . . .
H7 H 0.4787 0.9662 0.3173 0.076 Uiso 1 1 calc R . .
C8 C 0.4450(4) 0.8891(4) 0.2474(3) 0.083(2) Uani 1 1 d . . .
H8 H 0.3990 0.8976 0.2367 0.099 Uiso 1 1 calc R . .
C9 C 0.4644(3) 0.8364(3) 0.2144(2) 0.0592(17) Uani 1 1 d . . .
H9 H 0.4323 0.8088 0.1807 0.071 Uiso 1 1 calc R . .
C10 C 0.5324(3) 0.8237(3) 0.2310(2) 0.0390(12) Uani 1 1 d . . .
C11 C 0.5236(2) 0.6968(2) 0.31825(17) 0.0306(11) Uani 1 1 d . . .
C12 C 0.4478(2) 0.6653(3) 0.32345(18) 0.0366(12) Uani 1 1 d . . .
H12 H 0.4200 0.6177 0.3033 0.044 Uiso 1 1 calc R . .
C13 C 0.4137(3) 0.7037(3) 0.3579(2) 0.0457(14) Uani 1 1 d . . .
H13 H 0.3620 0.6831 0.3614 0.055 Uiso 1 1 calc R . .
C14 C 0.4556(3) 0.7724(3) 0.3872(2) 0.0421(13) Uani 1 1 d . . .
H14 H 0.4333 0.7997 0.4114 0.051 Uiso 1 1 calc R . .
C15 C 0.5298(2) 0.8005(2) 0.38076(17) 0.0313(11) Uani 1 1 d . . .
C16 C 0.7104(3) 0.9523(2) 0.42759(18) 0.0415(13) Uani 1 1 d . . .
H16A H 0.6994 0.9773 0.4620 0.050 Uiso 1 1 calc R . .
H16B H 0.7430 0.9885 0.4123 0.050 Uiso 1 1 calc R . .
C17 C 0.6100(3) 0.9580(2) 0.36211(19) 0.0394(12) Uani 1 1 d . . .
H17A H 0.6538 0.9934 0.3541 0.047 Uiso 1 1 calc R . .
H17B H 0.5837 0.9840 0.3865 0.047 Uiso 1 1 calc R . .
C18 C 0.5799(3) 0.8723(2) 0.41644(18) 0.0375(12) Uani 1 1 d . . .
H18A H 0.5472 0.9011 0.4285 0.045 Uiso 1 1 calc R . .
H18B H 0.6066 0.8657 0.4491 0.045 Uiso 1 1 calc R . .
C19 C 0.7607(3) 0.7288(2) 0.36583(19) 0.0437(13) Uani 1 1 d . . .
H19A H 0.7066 0.7114 0.3486 0.066 Uiso 1 1 calc R . .
H19B H 0.7715 0.6939 0.3832 0.066 Uiso 1 1 calc R . .
H19C H 0.7930 0.7358 0.3383 0.066 Uiso 1 1 calc R . .
C20 C 0.5614(3) 0.6540(2) 0.2826(2) 0.0464(13) Uani 1 1 d . . .
H20A H 0.6041 0.6860 0.2715 0.070 Uiso 1 1 calc R . .
H20B H 0.5242 0.6225 0.2505 0.070 Uiso 1 1 calc R . .
H20C H 0.5808 0.6254 0.3026 0.070 Uiso 1 1 calc R . .
C21 C 0.5564(3) 0.7694(3) 0.19582(19) 0.0595(16) Uani 1 1 d . . .
H21A H 0.6050 0.7684 0.2136 0.089 Uiso 1 1 calc R . .
H21B H 0.5630 0.7810 0.1613 0.089 Uiso 1 1 calc R . .
H21C H 0.5172 0.7227 0.1891 0.089 Uiso 1 1 calc R . .
C22 C 0.7685(2) 0.8175(2) 0.26063(16) 0.0252(10) Uani 1 1 d . . .
C23 C 0.8056(2) 0.8969(2) 0.28814(16) 0.0245(10) Uani 1 1 d . . .
H23 H 0.8210 0.9223 0.2600 0.029 Uiso 1 1 calc R . .
C24 C 0.8762(2) 0.9136(2) 0.33152(17) 0.0266(10) Uani 1 1 d . . .
C25 C 0.9217(2) 0.8698(2) 0.32943(19) 0.0363(12) Uani 1 1 d . . .
H25 H 0.9102 0.8286 0.2999 0.044 Uiso 1 1 calc R . .
C26 C 0.9836(3) 0.8867(3) 0.3705(2) 0.0483(14) Uani 1 1 d . . .
H26 H 1.0143 0.8567 0.3689 0.058 Uiso 1 1 calc R . .
C27 C 1.0015(3) 0.9461(3) 0.4136(2) 0.0429(13) Uani 1 1 d . . .
H27 H 1.0434 0.9565 0.4419 0.051 Uiso 1 1 calc R . .
C28 C 0.9579(3) 0.9901(2) 0.4153(2) 0.0425(13) Uani 1 1 d . . .
H28 H 0.9703 1.0317 0.4446 0.051 Uiso 1 1 calc R . .
C29 C 0.8958(2) 0.9738(2) 0.37424(19) 0.0369(12) Uani 1 1 d . . .
H29 H 0.8663 1.0048 0.3757 0.044 Uiso 1 1 calc R . .
Ni2 Ni 0.86082(3) 0.61113(3) 0.17505(2) 0.02210(14) Uani 1 1 d . . .
O4 O 0.77437(15) 0.65389(15) 0.19381(11) 0.0236(7) Uani 1 1 d . . .
H4B H 0.782(2) 0.700(2) 0.2062(16) 0.028 Uiso 1 1 d . . .
O5 O 0.81567(15) 0.55766(14) 0.22778(10) 0.0236(6) Uani 1 1 d . . .
O6 O 0.72134(15) 0.53575(15) 0.27555(11) 0.0291(7) Uani 1 1 d . . .
N5 N 0.78385(18) 0.54392(18) 0.10149(13) 0.0256(8) Uani 1 1 d . . .
N6 N 0.89155(18) 0.67214(18) 0.12193(13) 0.0266(8) Uani 1 1 d . . .
N7 N 0.95251(19) 0.70462(18) 0.23080(14) 0.0268(8) Uani 1 1 d . . .
N8 N 0.95577(18) 0.57711(17) 0.15682(13) 0.0246(8) Uani 1 1 d . . .
C31 C 0.7435(2) 0.4737(2) 0.08725(17) 0.0290(10) Uani 1 1 d . . .
C32 C 0.6920(3) 0.4415(3) 0.03837(18) 0.0371(12) Uani 1 1 d . . .
H32 H 0.6628 0.3923 0.0295 0.045 Uiso 1 1 calc R . .
C33 C 0.6840(3) 0.4811(3) 0.00323(19) 0.0464(13) Uani 1 1 d . . .
H33 H 0.6490 0.4597 -0.0301 0.056 Uiso 1 1 calc R . .
C34 C 0.7270(3) 0.5525(3) 0.01649(19) 0.0425(13) Uani 1 1 d . . .
H34 H 0.7235 0.5804 -0.0080 0.051 Uiso 1 1 calc R . .
C35 C 0.7750(2) 0.5823(2) 0.06622(17) 0.0296(11) Uani 1 1 d . . .
C36 C 0.9788(2) 0.7541(2) 0.20368(17) 0.0298(11) Uani 1 1 d . . .
C37 C 1.0480(3) 0.8086(2) 0.22162(19) 0.0411(13) Uani 1 1 d . . .
H37 H 1.0645 0.8423 0.2015 0.049 Uiso 1 1 calc R . .
C38 C 1.0925(3) 0.8132(3) 0.2690(2) 0.0552(15) Uani 1 1 d . . .
H38 H 1.1407 0.8498 0.2819 0.066 Uiso 1 1 calc R . .
C39 C 1.0665(3) 0.7644(3) 0.29714(19) 0.0421(13) Uani 1 1 d . . .
H39 H 1.0968 0.7673 0.3301 0.050 Uiso 1 1 calc R . .
C40 C 0.9966(2) 0.7109(2) 0.27829(17) 0.0301(11) Uani 1 1 d . . .
C41 C 0.9935(2) 0.5426(2) 0.18173(16) 0.0272(10) Uani 1 1 d . . .
C42 C 1.0698(2) 0.5502(2) 0.17865(17) 0.0308(11) Uani 1 1 d . . .
H42 H 1.0955 0.5263 0.1976 0.037 Uiso 1 1 calc R . .
C43 C 1.1081(2) 0.5919(2) 0.14859(18) 0.0349(11) Uani 1 1 d . . .
H43 H 1.1604 0.5979 0.1468 0.042 Uiso 1 1 calc R . .
C44 C 1.0688(2) 0.6250(2) 0.12104(18) 0.0333(11) Uani 1 1 d . . .
H44 H 1.0935 0.6536 0.0993 0.040 Uiso 1 1 calc R . .
C45 C 0.9932(2) 0.6162(2) 0.12531(16) 0.0257(10) Uani 1 1 d . . .
C46 C 0.8209(2) 0.6597(2) 0.08404(17) 0.0319(11) Uani 1 1 d . . .
H46A H 0.8343 0.6767 0.0520 0.038 Uiso 1 1 calc R . .
H46B H 0.7900 0.6869 0.1021 0.038 Uiso 1 1 calc R . .
C47 C 0.9261(2) 0.7475(2) 0.15335(17) 0.0324(11) Uani 1 1 d . . .
H47A H 0.8851 0.7671 0.1634 0.039 Uiso 1 1 calc R . .
H47B H 0.9550 0.7754 0.1308 0.039 Uiso 1 1 calc R . .
C48 C 0.9472(2) 0.6462(2) 0.09241(17) 0.0301(11) Uani 1 1 d . . .
H48A H 0.9823 0.6861 0.0820 0.036 Uiso 1 1 calc R . .
H48B H 0.9189 0.6091 0.0587 0.036 Uiso 1 1 calc R . .
C49 C 0.7560(3) 0.4308(2) 0.12486(18) 0.0405(12) Uani 1 1 d . . .
H49A H 0.7995 0.4598 0.1539 0.061 Uiso 1 1 calc R . .
H49B H 0.7668 0.3889 0.1048 0.061 Uiso 1 1 calc R . .
H49C H 0.7099 0.4154 0.1406 0.061 Uiso 1 1 calc R . .
C50 C 0.9680(3) 0.6587(3) 0.30965(19) 0.0452(13) Uani 1 1 d . . .
H50A H 0.9180 0.6247 0.2904 0.068 Uiso 1 1 calc R . .
H50B H 0.9627 0.6838 0.3456 0.068 Uiso 1 1 calc R . .
H50C H 1.0044 0.6331 0.3137 0.068 Uiso 1 1 calc R . .
C51 C 0.9515(3) 0.4927(2) 0.21199(18) 0.0386(12) Uani 1 1 d . . .
H51A H 0.9099 0.5082 0.2252 0.058 Uiso 1 1 calc R . .
H51B H 0.9870 0.4929 0.2428 0.058 Uiso 1 1 calc R . .
H51C H 0.9301 0.4445 0.1877 0.058 Uiso 1 1 calc R . .
C52 C 0.7546(2) 0.5646(2) 0.24256(16) 0.0212(9) Uani 1 1 d . . .
C53 C 0.7189(2) 0.6114(2) 0.21789(17) 0.0241(10) Uani 1 1 d . . .
H53 H 0.7053 0.6438 0.2477 0.029 Uiso 1 1 calc R . .
C54 C 0.6461(2) 0.5682(2) 0.17594(16) 0.0248(10) Uani 1 1 d . . .
C55 C 0.5972(3) 0.5036(2) 0.17880(19) 0.0412(12) Uani 1 1 d . . .
H55 H 0.6081 0.4845 0.2079 0.049 Uiso 1 1 calc R . .
C56 C 0.5326(3) 0.4666(3) 0.1395(2) 0.0555(15) Uani 1 1 d . . .
H56 H 0.4992 0.4229 0.1425 0.067 Uiso 1 1 calc R . .
C57 C 0.5157(3) 0.4915(3) 0.0963(2) 0.0444(13) Uani 1 1 d . . .
H57 H 0.4716 0.4651 0.0693 0.053 Uiso 1 1 calc R . .
C58 C 0.5635(3) 0.5553(3) 0.0928(2) 0.0415(12) Uani 1 1 d . . .
H58 H 0.5527 0.5736 0.0632 0.050 Uiso 1 1 calc R . .
C59 C 0.6277(3) 0.5931(2) 0.13257(19) 0.0371(12) Uani 1 1 d . . .
H59 H 0.6601 0.6375 0.1299 0.044 Uiso 1 1 calc R . .
Ni3 Ni 0.64785(3) 0.34946(3) 0.32180(2) 0.02071(14) Uani 1 1 d . . .
O7 O 0.73356(15) 0.42119(15) 0.29650(11) 0.0227(7) Uani 1 1 d . . .
H7B H 0.728(2) 0.455(2) 0.2889(17) 0.027 Uiso 1 1 d . . .
O8 O 0.68161(15) 0.28319(14) 0.26600(10) 0.0236(6) Uani 1 1 d . . .
O9 O 0.76506(15) 0.27400(14) 0.21072(11) 0.0283(7) Uani 1 1 d . . .
N9 N 0.73199(18) 0.35900(17) 0.38951(13) 0.0222(8) Uani 1 1 d . . .
N10 N 0.63335(17) 0.42895(17) 0.38116(12) 0.0213(8) Uani 1 1 d . . .
N11 N 0.55937(18) 0.37256(17) 0.27414(13) 0.0230(8) Uani 1 1 d . . .
N12 N 0.55584(18) 0.28126(17) 0.34662(13) 0.0238(8) Uani 1 1 d . . .
C61 C 0.7684(2) 0.3134(2) 0.39866(16) 0.0279(10) Uani 1 1 d . . .
C62 C 0.8322(2) 0.3356(2) 0.43910(17) 0.0322(11) Uani 1 1 d . . .
H62 H 0.8577 0.3032 0.4449 0.039 Uiso 1 1 calc R . .
C63 C 0.8585(2) 0.4049(2) 0.47094(17) 0.0326(11) Uani 1 1 d . . .
H63 H 0.9034 0.4210 0.4978 0.039 Uiso 1 1 calc R . .
C64 C 0.8189(2) 0.4506(2) 0.46347(16) 0.0285(10) Uani 1 1 d . . .
H64 H 0.8348 0.4980 0.4859 0.034 Uiso 1 1 calc R . .
C65 C 0.7561(2) 0.4257(2) 0.42276(16) 0.0222(10) Uani 1 1 d . . .
C66 C 0.5376(2) 0.4231(2) 0.30597(16) 0.0260(10) Uani 1 1 d . . .
C67 C 0.4685(2) 0.4327(2) 0.29361(18) 0.0338(11) Uani 1 1 d . . .
H67 H 0.4547 0.4682 0.3173 0.041 Uiso 1 1 calc R . .
C68 C 0.4192(3) 0.3901(3) 0.24607(19) 0.0405(12) Uani 1 1 d . . .
H68 H 0.3705 0.3947 0.2369 0.049 Uiso 1 1 calc R . .
C69 C 0.4427(2) 0.3414(2) 0.21282(18) 0.0343(11) Uani 1 1 d . . .
H69 H 0.4103 0.3125 0.1795 0.041 Uiso 1 1 calc R . .
C70 C 0.5126(2) 0.3332(2) 0.22651(16) 0.0257(10) Uani 1 1 d . . .
C71 C 0.5131(2) 0.2121(2) 0.32422(17) 0.0282(10) Uani 1 1 d . . .
C72 C 0.4465(2) 0.1815(2) 0.34284(17) 0.0295(11) Uani 1 1 d . . .
H72 H 0.4172 0.1329 0.3268 0.035 Uiso 1 1 calc R . .
C73 C 0.4229(2) 0.2209(2) 0.38405(18) 0.0317(11) Uani 1 1 d . . .
H73 H 0.3777 0.2000 0.3969 0.038 Uiso 1 1 calc R . .
C74 C 0.4663(2) 0.2919(2) 0.40656(17) 0.0276(10) Uani 1 1 d . . .
H74 H 0.4505 0.3210 0.4343 0.033 Uiso 1 1 calc R . .
C75 C 0.5324(2) 0.3194(2) 0.38810(16) 0.0237(10) Uani 1 1 d . . .
C76 C 0.7111(2) 0.4726(2) 0.41215(16) 0.0244(10) Uani 1 1 d . . .
H76A H 0.7068 0.5025 0.4470 0.029 Uiso 1 1 calc R . .
H76B H 0.7380 0.5045 0.3913 0.029 Uiso 1 1 calc R . .
C77 C 0.5965(2) 0.4707(2) 0.35462(15) 0.0227(10) Uani 1 1 d . . .
H77A H 0.6359 0.5066 0.3432 0.027 Uiso 1 1 calc R . .
H77B H 0.5718 0.4963 0.3808 0.027 Uiso 1 1 calc R . .
C78 C 0.5858(2) 0.3937(2) 0.41645(15) 0.0233(10) Uani 1 1 d . . .
H78A H 0.5550 0.4232 0.4312 0.028 Uiso 1 1 calc R . .
H78B H 0.6201 0.3913 0.4475 0.028 Uiso 1 1 calc R . .
C79 C 0.7377(3) 0.2380(2) 0.36491(17) 0.0361(11) Uani 1 1 d . . .
H79A H 0.6888 0.2302 0.3421 0.054 Uiso 1 1 calc R . .
H79B H 0.7296 0.2061 0.3886 0.054 Uiso 1 1 calc R . .
H79C H 0.7743 0.2283 0.3419 0.054 Uiso 1 1 calc R . .
C80 C 0.5400(3) 0.2828(2) 0.18817(17) 0.0389(12) Uani 1 1 d . . .
H80A H 0.5684 0.2606 0.2088 0.058 Uiso 1 1 calc R . .
H80B H 0.5737 0.3090 0.1673 0.058 Uiso 1 1 calc R . .
H80C H 0.4960 0.2459 0.1633 0.058 Uiso 1 1 calc R . .
C81 C 0.5373(3) 0.1675(2) 0.27942(19) 0.0457(13) Uani 1 1 d . . .
H81A H 0.5863 0.1956 0.2724 0.069 Uiso 1 1 calc R . .
H81B H 0.4984 0.1518 0.2465 0.069 Uiso 1 1 calc R . .
H81C H 0.5430 0.1259 0.2899 0.069 Uiso 1 1 calc R . .
C82 C 0.7388(2) 0.3091(2) 0.24593(16) 0.0223(10) Uani 1 1 d . . .
C83 C 0.7811(2) 0.3893(2) 0.26641(16) 0.0219(9) Uani 1 1 d . . .
H83 H 0.7888 0.4090 0.2344 0.026 Uiso 1 1 calc R . .
C84 C 0.8590(2) 0.4082(2) 0.30184(16) 0.0239(10) Uani 1 1 d . . .
C85 C 0.8974(3) 0.3601(2) 0.30245(19) 0.0404(12) Uani 1 1 d . . .
H85 H 0.8748 0.3124 0.2807 0.048 Uiso 1 1 calc R . .
C86 C 0.9692(3) 0.3811(3) 0.3346(2) 0.0489(14) Uani 1 1 d . . .
H86 H 0.9946 0.3472 0.3354 0.059 Uiso 1 1 calc R . .
C87 C 1.0036(3) 0.4498(2) 0.36526(19) 0.0366(12) Uani 1 1 d . . .
H87 H 1.0533 0.4642 0.3864 0.044 Uiso 1 1 calc R . .
C88 C 0.9651(3) 0.4977(2) 0.36498(19) 0.0398(12) Uani 1 1 d . . .
H88 H 0.9881 0.5457 0.3861 0.048 Uiso 1 1 calc R . .
C89 C 0.8931(2) 0.4765(2) 0.33413(18) 0.0349(11) Uani 1 1 d . . .
H89 H 0.8665 0.5099 0.3352 0.042 Uiso 1 1 calc R . .
Ni4 Ni 0.83885(3) 0.10007(3) 0.17338(2) 0.02034(13) Uani 1 1 d . . .
O10 O 0.75530(15) 0.14174(15) 0.19902(11) 0.0250(7) Uani 1 1 d . . .
H10 H 0.755(2) 0.183(2) 0.2035(16) 0.030 Uiso 1 1 d . . .
O11 O 0.80243(14) 0.04773(14) 0.22922(10) 0.0225(6) Uani 1 1 d . . .
O12 O 0.70653(15) 0.01427(15) 0.27344(11) 0.0298(7) Uani 1 1 d . . .
N13 N 0.75731(18) 0.02210(18) 0.10668(13) 0.0223(8) Uani 1 1 d . . .
N14 N 0.85081(17) 0.15125(17) 0.11284(13) 0.0214(8) Uani 1 1 d . . .
N15 N 0.92842(18) 0.19962(17) 0.21874(13) 0.0221(8) Uani 1 1 d . . .
N16 N 0.93461(18) 0.07193(17) 0.15061(13) 0.0220(8) Uani 1 1 d . . .
C91 C 0.7250(2) -0.0488(2) 0.09762(16) 0.0260(10) Uani 1 1 d . . .
C92 C 0.6614(2) -0.0868(2) 0.05745(17) 0.0310(11) Uani 1 1 d . . .
H92 H 0.6398 -0.1369 0.0510 0.037 Uiso 1 1 calc R . .
C93 C 0.6295(3) -0.0520(2) 0.02691(18) 0.0374(12) Uani 1 1 d . . .
H93 H 0.5845 -0.0773 0.0005 0.045 Uiso 1 1 calc R . .
C94 C 0.6637(2) 0.0200(2) 0.03506(18) 0.0357(11) Uani 1 1 d . . .
H94 H 0.6429 0.0452 0.0143 0.043 Uiso 1 1 calc R . .
C95 C 0.7292(2) 0.0553(2) 0.07425(16) 0.0256(10) Uani 1 1 d . . .
C96 C 0.9489(2) 0.2414(2) 0.18475(16) 0.0251(10) Uani 1 1 d . . .
C97 C 1.0202(2) 0.2909(2) 0.19281(18) 0.0360(12) Uani 1 1 d . . .
H97 H 1.0325 0.3200 0.1687 0.043 Uiso 1 1 calc R . .
C98 C 1.0737(3) 0.2977(3) 0.23644(19) 0.0457(13) Uani 1 1 d . . .
H98 H 1.1244 0.3295 0.2414 0.055 Uiso 1 1 calc R . .
C99 C 1.0537(2) 0.2586(2) 0.27259(18) 0.0385(12) Uani 1 1 d . . .
H99 H 1.0900 0.2638 0.3032 0.046 Uiso 1 1 calc R . .
C100 C 0.9792(2) 0.2110(2) 0.26390(16) 0.0277(10) Uani 1 1 d . . .
C101 C 0.9836(2) 0.0496(2) 0.17828(16) 0.0253(10) Uani 1 1 d . . .
C102 C 1.0585(2) 0.0617(2) 0.16909(17) 0.0299(11) Uani 1 1 d . . .
H102 H 1.0926 0.0461 0.1892 0.036 Uiso 1 1 calc R . .
C103 C 1.0830(2) 0.0964(2) 0.13078(18) 0.0332(11) Uani 1 1 d . . .
H103 H 1.1344 0.1061 0.1250 0.040 Uiso 1 1 calc R . .
C104 C 1.0322(2) 0.1168(2) 0.10098(17) 0.0286(10) Uani 1 1 d . . .
H104 H 1.0477 0.1398 0.0738 0.034 Uiso 1 1 calc R . .
C105 C 0.9585(2) 0.1035(2) 0.11116(16) 0.0222(10) Uani 1 1 d . . .
C106 C 0.7724(2) 0.1328(2) 0.08214(16) 0.0263(10) Uani 1 1 d . . .
H10A H 0.7753 0.1429 0.0464 0.032 Uiso 1 1 calc R . .
H10B H 0.7450 0.1622 0.1023 0.032 Uiso 1 1 calc R . .
C107 C 0.8873(2) 0.2286(2) 0.13777(16) 0.0248(10) Uani 1 1 d . . .
H10C H 0.8483 0.2496 0.1504 0.030 Uiso 1 1 calc R . .
H10D H 0.9096 0.2519 0.1105 0.030 Uiso 1 1 calc R . .
C108 C 0.8996(2) 0.1218(2) 0.07862(16) 0.0248(10) Uani 1 1 d . . .
H10E H 0.9257 0.1571 0.0600 0.030 Uiso 1 1 calc R . .
H10F H 0.8669 0.0785 0.0505 0.030 Uiso 1 1 calc R . .
C109 C 0.7616(3) -0.0850(2) 0.13131(17) 0.0353(11) Uani 1 1 d . . .
H10G H 0.7973 -0.0493 0.1625 0.053 Uiso 1 1 calc R . .
H10H H 0.7894 -0.1114 0.1094 0.053 Uiso 1 1 calc R . .
H10I H 0.7219 -0.1181 0.1441 0.053 Uiso 1 1 calc R . .
C110 C 0.9518(3) 0.1730(2) 0.30533(17) 0.0368(12) Uani 1 1 d . . .
H11A H 0.9002 0.1389 0.2908 0.055 Uiso 1 1 calc R . .
H11B H 0.9508 0.2076 0.3383 0.055 Uiso 1 1 calc R . .
H11C H 0.9866 0.1475 0.3139 0.055 Uiso 1 1 calc R . .
C111 C 0.9563(2) 0.0095(2) 0.21918(18) 0.0358(12) Uani 1 1 d . . .
H11D H 0.9121 0.0209 0.2314 0.054 Uiso 1 1 calc R . .
H11E H 0.9976 0.0233 0.2503 0.054 Uiso 1 1 calc R . .
H11F H 0.9415 -0.0418 0.2024 0.054 Uiso 1 1 calc R . .
C112 C 0.7394(2) 0.0495(2) 0.24396(16) 0.0227(10) Uani 1 1 d . . .
C113 C 0.7020(2) 0.0994(2) 0.22475(16) 0.0232(10) Uani 1 1 d . . .
H113 H 0.6939 0.1318 0.2574 0.028 Uiso 1 1 calc R . .
C114 C 0.6254(2) 0.0628(2) 0.18634(16) 0.0235(10) Uani 1 1 d . . .
C115 C 0.5830(3) -0.0080(3) 0.1769(2) 0.0464(13) Uani 1 1 d . . .
H115 H 0.6010 -0.0372 0.1951 0.056 Uiso 1 1 calc R . .
C116 C 0.5141(3) -0.0365(3) 0.1410(2) 0.0657(18) Uani 1 1 d . . .
H116 H 0.4860 -0.0857 0.1343 0.079 Uiso 1 1 calc R . .
C117 C 0.4857(3) 0.0042(3) 0.1150(2) 0.0522(14) Uani 1 1 d . . .
H117 H 0.4380 -0.0162 0.0908 0.063 Uiso 1 1 calc R . .
C118 C 0.5268(3) 0.0748(3) 0.12425(19) 0.0418(13) Uani 1 1 d . . .
H118 H 0.5077 0.1038 0.1065 0.050 Uiso 1 1 calc R . .
C119 C 0.5965(2) 0.1038(2) 0.15961(18) 0.0359(12) Uani 1 1 d . . .
H119 H 0.6249 0.1527 0.1656 0.043 Uiso 1 1 calc R . .
B1 B 0.2334(3) 0.7544(3) 0.05562(19) 0.0267(12) Uani 1 1 d . . .
C120 C 0.3017(2) 0.7634(2) 0.01875(16) 0.0247(10) Uani 1 1 d . . .
C121 C 0.3789(2) 0.7942(2) 0.04344(18) 0.0314(11) Uani 1 1 d . . .
H121 H 0.3915 0.8069 0.0819 0.038 Uiso 1 1 calc R . .
C122 C 0.4372(2) 0.8068(2) 0.01400(19) 0.0374(12) Uani 1 1 d . . .
H122 H 0.4888 0.8281 0.0325 0.045 Uiso 1 1 calc R . .
C123 C 0.4218(3) 0.7890(2) -0.04202(19) 0.0346(11) Uani 1 1 d . . .
H123 H 0.4622 0.7972 -0.0623 0.042 Uiso 1 1 calc R . .
C124 C 0.3463(2) 0.7591(2) -0.06776(18) 0.0311(11) Uani 1 1 d . . .
H124 H 0.3342 0.7473 -0.1062 0.037 Uiso 1 1 calc R . .
C125 C 0.2876(2) 0.7460(2) -0.03751(17) 0.0271(10) Uani 1 1 d . . .
H125 H 0.2361 0.7245 -0.0561 0.032 Uiso 1 1 calc R . .
C126 C 0.2179(2) 0.8307(2) 0.07393(16) 0.0255(10) Uani 1 1 d . . .
C127 C 0.2644(3) 0.8937(2) 0.06567(18) 0.0373(12) Uani 1 1 d . . .
H127 H 0.3088 0.8929 0.0505 0.045 Uiso 1 1 calc R . .
C128 C 0.2493(3) 0.9571(3) 0.0783(2) 0.0578(16) Uani 1 1 d . . .
H128 H 0.2820 0.9979 0.0706 0.069 Uiso 1 1 calc R . .
C129 C 0.1870(3) 0.9614(3) 0.1022(2) 0.0590(16) Uani 1 1 d . . .
H129 H 0.1767 1.0051 0.1113 0.071 Uiso 1 1 calc R . .
C130 C 0.1396(3) 0.9012(3) 0.1125(2) 0.0456(13) Uani 1 1 d . . .
H130 H 0.0967 0.9032 0.1292 0.055 Uiso 1 1 calc R . .
C131 C 0.1551(2) 0.8378(2) 0.09830(17) 0.0309(11) Uani 1 1 d . . .
H131 H 0.1214 0.7970 0.1054 0.037 Uiso 1 1 calc R . .
C132 C 0.1544(2) 0.6931(2) 0.01772(16) 0.0265(10) Uani 1 1 d . . .
C133 C 0.0931(2) 0.7086(2) -0.00632(16) 0.0315(11) Uani 1 1 d . . .
H133 H 0.0968 0.7571 -0.0008 0.038 Uiso 1 1 calc R . .
C134 C 0.0268(3) 0.6568(3) -0.03795(17) 0.0374(12) Uani 1 1 d . . .
H134 H -0.0131 0.6705 -0.0533 0.045 Uiso 1 1 calc R . .
C135 C 0.0191(3) 0.5861(3) -0.04692(18) 0.0427(13) Uani 1 1 d . . .
H135 H -0.0264 0.5503 -0.0676 0.051 Uiso 1 1 calc R . .
C136 C 0.0794(3) 0.5682(3) -0.02507(19) 0.0463(13) Uani 1 1 d . . .
H136 H 0.0757 0.5196 -0.0317 0.056 Uiso 1 1 calc R . .
C137 C 0.1449(3) 0.6202(2) 0.00625(17) 0.0342(11) Uani 1 1 d . . .
H137 H 0.1851 0.6059 0.0206 0.041 Uiso 1 1 calc R . .
C138 C 0.2615(2) 0.7309(2) 0.10922(16) 0.0255(10) Uani 1 1 d . . .
C139 C 0.2992(2) 0.6805(2) 0.10527(17) 0.0326(11) Uani 1 1 d . . .
H139 H 0.3082 0.6597 0.0706 0.039 Uiso 1 1 calc R . .
C140 C 0.3244(2) 0.6593(2) 0.14953(19) 0.0371(12) Uani 1 1 d . . .
H140 H 0.3497 0.6247 0.1446 0.045 Uiso 1 1 calc R . .
C141 C 0.3124(3) 0.6884(2) 0.20039(19) 0.0391(12) Uani 1 1 d . . .
H141 H 0.3293 0.6742 0.2308 0.047 Uiso 1 1 calc R . .
C142 C 0.2757(3) 0.7384(3) 0.20660(18) 0.0387(12) Uani 1 1 d . . .
H142 H 0.2671 0.7589 0.2415 0.046 Uiso 1 1 calc R . .
C143 C 0.2512(2) 0.7590(2) 0.16183(16) 0.0295(11) Uani 1 1 d . . .
H143 H 0.2262 0.7937 0.1672 0.035 Uiso 1 1 calc R . .
B2 B 0.2521(3) 0.8300(3) 0.4452(2) 0.0283(12) Uani 1 1 d . . .
C144 C 0.2572(2) 0.8897(2) 0.41109(17) 0.0312(11) Uani 1 1 d . . .
C145 C 0.3159(3) 0.9089(3) 0.3814(2) 0.0453(13) Uani 1 1 d . . .
H145 H 0.3532 0.8857 0.3805 0.054 Uiso 1 1 calc R . .
C146 C 0.3218(3) 0.9597(3) 0.3536(3) 0.071(2) Uani 1 1 d . . .
H146 H 0.3628 0.9708 0.3343 0.086 Uiso 1 1 calc R . .
C147 C 0.2688(3) 0.9949(3) 0.3533(2) 0.0697(19) Uani 1 1 d . . .
H147 H 0.2734 1.0306 0.3345 0.084 Uiso 1 1 calc R . .
C148 C 0.2090(3) 0.9773(3) 0.3810(2) 0.0586(16) Uani 1 1 d . . .
H148 H 0.1713 1.0001 0.3810 0.070 Uiso 1 1 calc R . .
C149 C 0.2044(3) 0.9259(2) 0.40881(18) 0.0376(12) Uani 1 1 d . . .
H149 H 0.1627 0.9145 0.4275 0.045 Uiso 1 1 calc R . .
C150 C 0.1917(2) 0.8351(2) 0.48785(16) 0.0243(10) Uani 1 1 d . . .
C151 C 0.2141(2) 0.8636(2) 0.54377(17) 0.0278(10) Uani 1 1 d . . .
H151 H 0.2672 0.8808 0.5587 0.033 Uiso 1 1 calc R . .
C152 C 0.1619(3) 0.8678(2) 0.57888(17) 0.0301(11) Uani 1 1 d . . .
H152 H 0.1796 0.8872 0.6168 0.036 Uiso 1 1 calc R . .
C153 C 0.0841(3) 0.8439(2) 0.55835(19) 0.0332(11) Uani 1 1 d . . .
H153 H 0.0483 0.8475 0.5819 0.040 Uiso 1 1 calc R . .
C154 C 0.0595(3) 0.8149(2) 0.50354(19) 0.0367(12) Uani 1 1 d . . .
H154 H 0.0063 0.7979 0.4890 0.044 Uiso 1 1 calc R . .
C155 C 0.1120(2) 0.8103(2) 0.46911(18) 0.0338(11) Uani 1 1 d . . .
H155 H 0.0934 0.7896 0.4314 0.041 Uiso 1 1 calc R . .
C156 C 0.2206(2) 0.7494(2) 0.40356(16) 0.0251(10) Uani 1 1 d . . .
C157 C 0.1865(2) 0.6900(2) 0.42208(18) 0.0335(11) Uani 1 1 d . . .
H157 H 0.1818 0.6976 0.4592 0.040 Uiso 1 1 calc R . .
C158 C 0.1594(3) 0.6213(2) 0.38914(19) 0.0395(12) Uani 1 1 d . . .
H158 H 0.1375 0.5830 0.4041 0.047 Uiso 1 1 calc R . .
C159 C 0.1636(2) 0.6075(3) 0.33498(19) 0.0369(12) Uani 1 1 d . . .
H159 H 0.1441 0.5603 0.3120 0.044 Uiso 1 1 calc R . .
C160 C 0.1969(3) 0.6643(3) 0.31490(19) 0.0396(12) Uani 1 1 d . . .
H160 H 0.2002 0.6562 0.2775 0.048 Uiso 1 1 calc R . .
C161 C 0.2257(2) 0.7331(2) 0.34874(17) 0.0319(11) Uani 1 1 d . . .
H161 H 0.2500 0.7707 0.3338 0.038 Uiso 1 1 calc R . .
C162 C 0.3368(2) 0.8446(2) 0.48026(16) 0.0291(11) Uani 1 1 d . . .
C163 C 0.3564(3) 0.7915(3) 0.49773(18) 0.0402(12) Uani 1 1 d . . .
H163 H 0.3203 0.7448 0.4877 0.048 Uiso 1 1 calc R . .
C164 C 0.4268(3) 0.8042(3) 0.5292(2) 0.0533(15) Uani 1 1 d . . .
H164 H 0.4376 0.7663 0.5404 0.064 Uiso 1 1 calc R . .
C165 C 0.4807(3) 0.8707(3) 0.54440(19) 0.0468(14) Uani 1 1 d . . .
H165 H 0.5292 0.8789 0.5652 0.056 Uiso 1 1 calc R . .
C166 C 0.4638(3) 0.9253(3) 0.52922(18) 0.0381(12) Uani 1 1 d . . .
H166 H 0.5001 0.9720 0.5400 0.046 Uiso 1 1 calc R . .
C167 C 0.3928(2) 0.9120(2) 0.49778(18) 0.0349(11) Uani 1 1 d . . .
H167 H 0.3820 0.9505 0.4878 0.042 Uiso 1 1 calc R . .
B3 B 0.2539(3) 0.2569(3) 0.0667(2) 0.0259(12) Uani 1 1 d . . .
C168 C 0.1731(2) 0.2011(2) 0.02822(16) 0.0255(10) Uani 1 1 d . . .
C169 C 0.1623(2) 0.1278(2) 0.01278(17) 0.0334(11) Uani 1 1 d . . .
H169 H 0.2010 0.1113 0.0265 0.040 Uiso 1 1 calc R . .
C170 C 0.0972(3) 0.0788(3) -0.02167(18) 0.0416(13) Uani 1 1 d . . .
H170 H 0.0930 0.0300 -0.0320 0.050 Uiso 1 1 calc R . .
C171 C 0.0384(3) 0.1000(3) -0.04130(18) 0.0408(12) Uani 1 1 d . . .
H171 H -0.0070 0.0662 -0.0639 0.049 Uiso 1 1 calc R . .
C172 C 0.0472(2) 0.1715(3) -0.02724(17) 0.0350(11) Uani 1 1 d . . .
H172 H 0.0079 0.1873 -0.0409 0.042 Uiso 1 1 calc R . .
C173 C 0.1134(2) 0.2211(2) 0.00686(16) 0.0281(10) Uani 1 1 d . . .
H173 H 0.1180 0.2701 0.0158 0.034 Uiso 1 1 calc R . .
C174 C 0.3197(2) 0.2683(2) 0.02738(16) 0.0241(10) Uani 1 1 d . . .
C175 C 0.3003(2) 0.2583(2) -0.02855(17) 0.0272(10) Uani 1 1 d . . .
H175 H 0.2477 0.2425 -0.0445 0.033 Uiso 1 1 calc R . .
C176 C 0.3551(3) 0.2706(2) -0.06163(18) 0.0325(11) Uani 1 1 d . . .
H176 H 0.3396 0.2629 -0.0994 0.039 Uiso 1 1 calc R . .
C177 C 0.4323(3) 0.2941(2) -0.0395(2) 0.0378(12) Uani 1 1 d . . .
H177 H 0.4699 0.3028 -0.0619 0.045 Uiso 1 1 calc R . .
C178 C 0.4538(3) 0.3047(2) 0.01527(19) 0.0366(12) Uani 1 1 d . . .
H178 H 0.5065 0.3212 0.0311 0.044 Uiso 1 1 calc R . .
C179 C 0.3980(2) 0.2913(2) 0.04733(18) 0.0319(11) Uani 1 1 d . . .
H179 H 0.4141 0.2981 0.0849 0.038 Uiso 1 1 calc R . .
C180 C 0.2779(2) 0.2228(2) 0.11514(16) 0.0256(10) Uani 1 1 d . . .
C181 C 0.3205(2) 0.1761(2) 0.10861(17) 0.0299(11) Uani 1 1 d . . .
H181 H 0.3372 0.1644 0.0750 0.036 Uiso 1 1 calc R . .
C182 C 0.3394(3) 0.1461(2) 0.14959(19) 0.0375(12) Uani 1 1 d . . .
H182 H 0.3680 0.1143 0.1435 0.045 Uiso 1 1 calc R . .
C183 C 0.3162(3) 0.1628(3) 0.19902(19) 0.0433(13) Uani 1 1 d . . .
H183 H 0.3299 0.1439 0.2275 0.052 Uiso 1 1 calc R . .
C184 C 0.2735(3) 0.2067(3) 0.20611(19) 0.0411(12) Uani 1 1 d . . .
H184 H 0.2559 0.2171 0.2395 0.049 Uiso 1 1 calc R . .
C185 C 0.2552(2) 0.2367(2) 0.16548(17) 0.0327(11) Uani 1 1 d . . .
H185 H 0.2261 0.2680 0.1722 0.039 Uiso 1 1 calc R . .
C186 C 0.2483(2) 0.3356(2) 0.09641(16) 0.0251(10) Uani 1 1 d . . .
C187 C 0.3113(2) 0.3975(2) 0.10962(17) 0.0300(11) Uani 1 1 d . . .
H187 H 0.3572 0.3946 0.0975 0.036 Uiso 1 1 calc R . .
C188 C 0.3114(3) 0.4633(2) 0.13943(18) 0.0343(11) Uani 1 1 d . . .
H188 H 0.3565 0.5037 0.1475 0.041 Uiso 1 1 calc R . .
C189 C 0.2452(3) 0.4698(2) 0.15728(19) 0.0395(12) Uani 1 1 d . . .
H189 H 0.2442 0.5146 0.1775 0.047 Uiso 1 1 calc R . .
C190 C 0.1810(3) 0.4101(2) 0.14518(19) 0.0383(12) Uani 1 1 d . . .
H190 H 0.1351 0.4137 0.1570 0.046 Uiso 1 1 calc R . .
C191 C 0.1830(2) 0.3451(2) 0.11599(17) 0.0328(11) Uani 1 1 d . . .
H191 H 0.1381 0.3048 0.1088 0.039 Uiso 1 1 calc R . .
B4 B 0.2407(3) 0.3421(3) 0.43164(19) 0.0238(11) Uani 1 1 d . . .
C192 C 0.2062(2) 0.2583(2) 0.39485(16) 0.0244(10) Uani 1 1 d . . .
C193 C 0.1375(2) 0.2092(2) 0.39866(17) 0.0284(10) Uani 1 1 d . . .
H193 H 0.1069 0.2252 0.4228 0.034 Uiso 1 1 calc R . .
C194 C 0.1117(2) 0.1385(2) 0.36907(18) 0.0320(11) Uani 1 1 d . . .
H194 H 0.0646 0.1074 0.3733 0.038 Uiso 1 1 calc R . .
C195 C 0.1543(3) 0.1131(2) 0.33329(18) 0.0352(12) Uani 1 1 d . . .
H195 H 0.1368 0.0646 0.3127 0.042 Uiso 1 1 calc R . .
C196 C 0.2227(3) 0.1595(2) 0.32808(18) 0.0340(11) Uani 1 1 d . . .
H196 H 0.2527 0.1430 0.3037 0.041 Uiso 1 1 calc R . .
C197 C 0.2477(2) 0.2300(2) 0.35825(16) 0.0270(10) Uani 1 1 d . . .
H197 H 0.2951 0.2606 0.3540 0.032 Uiso 1 1 calc R . .
C198 C 0.2563(2) 0.3985(2) 0.39387(17) 0.0250(10) Uani 1 1 d . . .
C199 C 0.2524(2) 0.3807(2) 0.33763(16) 0.0264(10) Uani 1 1 d . . .
H199 H 0.2408 0.3320 0.3189 0.032 Uiso 1 1 calc R . .
C200 C 0.2646(2) 0.4309(2) 0.30765(18) 0.0318(11) Uani 1 1 d . . .
H200 H 0.2602 0.4159 0.2694 0.038 Uiso 1 1 calc R . .
C201 C 0.2829(2) 0.5018(2) 0.33342(19) 0.0349(11) Uani 1 1 d . . .
H201 H 0.2923 0.5363 0.3134 0.042 Uiso 1 1 calc R . .
C202 C 0.2874(2) 0.5224(2) 0.38923(19) 0.0365(12) Uani 1 1 d . . .
H202 H 0.2993 0.5712 0.4077 0.044 Uiso 1 1 calc R . .
C203 C 0.2743(2) 0.4714(2) 0.41775(18) 0.0291(10) Uani 1 1 d . . .
H203 H 0.2777 0.4868 0.4559 0.035 Uiso 1 1 calc R . .
C204 C 0.3198(2) 0.3517(2) 0.47232(16) 0.0238(10) Uani 1 1 d . . .
C205 C 0.3249(2) 0.2975(2) 0.49598(17) 0.0324(11) Uani 1 1 d . . .
H205 H 0.2830 0.2542 0.4862 0.039 Uiso 1 1 calc R . .
C206 C 0.3876(3) 0.3035(3) 0.53284(18) 0.0397(12) Uani 1 1 d . . .
H206 H 0.3874 0.2654 0.5483 0.048 Uiso 1 1 calc R . .
C207 C 0.4506(2) 0.3653(3) 0.54724(17) 0.0359(12) Uani 1 1 d . . .
H207 H 0.4941 0.3698 0.5722 0.043 Uiso 1 1 calc R . .
C208 C 0.4489(2) 0.4201(2) 0.52449(16) 0.0297(11) Uani 1 1 d . . .
H208 H 0.4916 0.4627 0.5339 0.036 Uiso 1 1 calc R . .
C209 C 0.3851(2) 0.4133(2) 0.48784(16) 0.0257(10) Uani 1 1 d . . .
H209 H 0.3856 0.4517 0.4727 0.031 Uiso 1 1 calc R . .
C210 C 0.1758(2) 0.3566(2) 0.46777(16) 0.0242(10) Uani 1 1 d . . .
C211 C 0.1779(2) 0.3573(2) 0.52202(16) 0.0263(10) Uani 1 1 d . . .
H211 H 0.2226 0.3550 0.5418 0.032 Uiso 1 1 calc R . .
C212 C 0.1168(3) 0.3613(2) 0.54862(18) 0.0343(11) Uani 1 1 d . . .
H212 H 0.1208 0.3623 0.5859 0.041 Uiso 1 1 calc R . .
C213 C 0.0505(3) 0.3636(2) 0.52092(19) 0.0395(12) Uani 1 1 d . . .
H213 H 0.0080 0.3645 0.5385 0.047 Uiso 1 1 calc R . .
C214 C 0.0470(2) 0.3648(2) 0.46703(18) 0.0356(11) Uani 1 1 d . . .
H214 H 0.0029 0.3689 0.4478 0.043 Uiso 1 1 calc R . .
C215 C 0.10899(12) 0.36004(11) 0.44102(8) 0.0298(11) Uani 1 1 d . . .
H215 H 0.1050 0.3591 0.4037 0.036 Uiso 1 1 calc R . .
C30 C 0.27557(12) 0.95085(11) 0.21653(8) 0.078(4) Uani 0.50 1 d PRD . .
H30A H 0.2750 0.9147 0.2366 0.093 Uiso 0.50 1 calc PR . .
H30B H 0.2611 0.9263 0.1773 0.093 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.20349(12) 0.99617(11) 0.23781(8) 0.0996(12) Uani 0.50 1 d PRD . .
Cl2 Cl 0.36736(12) 1.01271(11) 0.22971(8) 0.0679(9) Uani 0.50 1 d PRD . .
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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'
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
O2 Ni1 N2 168.56(13) . . ?
O2 Ni1 O1 78.60(10) . . ?
N2 Ni1 O1 90.58(12) . . ?
O2 Ni1 N1 96.67(12) . . ?
N2 Ni1 N1 79.37(14) . . ?
O1 Ni1 N1 89.66(12) . . ?
O2 Ni1 N4 107.35(12) . . ?
N2 Ni1 N4 83.79(13) . . ?
O1 Ni1 N4 171.77(11) . . ?
N1 Ni1 N4 95.18(12) . . ?
O2 Ni1 N3 102.05(12) . . ?
N2 Ni1 N3 81.49(14) . . ?
O1 Ni1 N3 90.12(12) . . ?
N1 Ni1 N3 160.86(14) . . ?
N4 Ni1 N3 83.13(12) . . ?
C23 O1 Ni1 112.1(2) . . ?
C22 O2 Ni1 117.7(3) . . ?
C5 N1 C1 117.9(4) . . ?
C5 N1 Ni1 110.8(3) . . ?
C1 N1 Ni1 131.2(3) . . ?
C17 N2 C16 111.8(4) . . ?
C17 N2 C18 112.5(3) . . ?
C16 N2 C18 110.5(3) . . ?
C17 N2 Ni1 107.0(3) . . ?
C16 N2 Ni1 106.4(3) . . ?
C18 N2 Ni1 108.3(3) . . ?
C10 N3 C6 119.0(4) . . ?
C10 N3 Ni1 130.3(3) . . ?
C6 N3 Ni1 108.7(3) . . ?
C11 N4 C15 118.0(4) . . ?
C11 N4 Ni1 130.5(3) . . ?
C15 N4 Ni1 109.0(3) . . ?
N1 C1 C2 121.2(5) . . ?
N1 C1 C19 118.9(4) . . ?
C2 C1 C19 119.8(4) . . ?
C3 C2 C1 120.6(5) . . ?
C2 C3 C4 119.0(5) . . ?
C3 C4 C5 119.1(5) . . ?
N1 C5 C4 122.2(5) . . ?
N1 C5 C16 116.9(4) . . ?
C4 C5 C16 121.0(4) . . ?
C7 C6 N3 122.4(5) . . ?
C7 C6 C17 121.7(5) . . ?
N3 C6 C17 115.8(4) . . ?
C8 C7 C6 119.3(6) . . ?
C7 C8 C9 120.2(6) . . ?
C8 C9 C10 119.3(5) . . ?
N3 C10 C9 119.6(5) . . ?
N3 C10 C21 119.6(4) . . ?
C9 C10 C21 120.8(5) . . ?
N4 C11 C12 121.2(4) . . ?
N4 C11 C20 119.4(4) . . ?
C12 C11 C20 119.4(4) . . ?
C13 C12 C11 119.6(5) . . ?
C12 C13 C14 119.1(4) . . ?
C15 C14 C13 118.9(4) . . ?
N4 C15 C14 123.1(4) . . ?
N4 C15 C18 116.4(4) . . ?
C14 C15 C18 120.4(4) . . ?
N2 C16 C5 110.3(4) . . ?
N2 C17 C6 110.6(4) . . ?
N2 C18 C15 113.4(3) . . ?
O3 C22 O2 124.1(4) . . ?
O3 C22 C23 117.3(4) . . ?
O2 C22 C23 118.6(3) . . ?
O1 C23 C22 108.1(3) . . ?
O1 C23 C24 108.7(3) . . ?
C22 C23 C24 113.0(3) . . ?
C29 C24 C25 118.3(4) . . ?
C29 C24 C23 119.3(4) . . ?
C25 C24 C23 122.4(4) . . ?
C26 C25 C24 119.8(4) . . ?
C27 C26 C25 121.3(4) . . ?
C28 C27 C26 119.2(5) . . ?
C27 C28 C29 120.0(4) . . ?
C24 C29 C28 121.4(4) . . ?
O5 Ni2 N6 170.31(12) . . ?
O5 Ni2 O4 78.42(10) . . ?
N6 Ni2 O4 91.98(12) . . ?
O5 Ni2 N8 105.22(11) . . ?
N6 Ni2 N8 84.45(13) . . ?
O4 Ni2 N8 174.80(12) . . ?
O5 Ni2 N5 99.04(12) . . ?
N6 Ni2 N5 79.06(13) . . ?
O4 Ni2 N5 87.52(12) . . ?
N8 Ni2 N5 95.49(12) . . ?
O5 Ni2 N7 101.30(12) . . ?
N6 Ni2 N7 80.30(13) . . ?
O4 Ni2 N7 93.13(11) . . ?
N8 Ni2 N7 82.56(12) . . ?
N5 Ni2 N7 159.35(13) . . ?
C53 O4 Ni2 113.1(2) . . ?
C52 O5 Ni2 118.2(2) . . ?
C31 N5 C35 118.2(4) . . ?
C31 N5 Ni2 130.9(3) . . ?
C35 N5 Ni2 110.8(3) . . ?
C46 N6 C47 112.1(3) . . ?
C46 N6 C48 110.5(3) . . ?
C47 N6 C48 111.6(3) . . ?
C46 N6 Ni2 106.6(2) . . ?
C47 N6 Ni2 108.6(2) . . ?
C48 N6 Ni2 107.1(2) . . ?
C36 N7 C40 117.4(4) . . ?
C36 N7 Ni2 109.2(3) . . ?
C40 N7 Ni2 130.7(3) . . ?
C41 N8 C45 117.6(3) . . ?
C41 N8 Ni2 131.1(3) . . ?
C45 N8 Ni2 108.2(3) . . ?
N5 C31 C32 121.4(4) . . ?
N5 C31 C49 118.3(4) . . ?
C32 C31 C49 120.3(4) . . ?
C33 C32 C31 119.4(4) . . ?
C32 C33 C34 119.8(4) . . ?
C35 C34 C33 118.3(4) . . ?
N5 C35 C34 122.8(4) . . ?
N5 C35 C46 116.1(4) . . ?
C34 C35 C46 121.2(4) . . ?
N7 C36 C37 123.0(4) . . ?
N7 C36 C47 115.4(4) . . ?
C37 C36 C47 121.6(4) . . ?
C38 C37 C36 118.8(5) . . ?
C39 C38 C37 119.0(5) . . ?
C38 C39 C40 120.7(5) . . ?
N7 C40 C39 121.1(4) . . ?
N7 C40 C50 118.5(4) . . ?
C39 C40 C50 120.4(4) . . ?
N8 C41 C42 121.5(4) . . ?
N8 C41 C51 119.2(4) . . ?
C42 C41 C51 119.2(4) . . ?
C43 C42 C41 120.5(4) . . ?
C42 C43 C44 118.2(4) . . ?
C43 C44 C45 119.4(4) . . ?
N8 C45 C44 122.6(4) . . ?
N8 C45 C48 116.6(3) . . ?
C44 C45 C48 120.7(4) . . ?
N6 C46 C35 110.5(3) . . ?
N6 C47 C36 110.4(3) . . ?
N6 C48 C45 112.8(3) . . ?
O6 C52 O5 125.0(4) . . ?
O6 C52 C53 117.6(3) . . ?
O5 C52 C53 117.4(3) . . ?
O4 C53 C52 108.7(3) . . ?
O4 C53 C54 110.3(3) . . ?
C52 C53 C54 112.7(3) . . ?
C59 C54 C55 117.3(4) . . ?
C59 C54 C53 119.8(4) . . ?
C55 C54 C53 122.9(4) . . ?
C56 C55 C54 120.3(4) . . ?
C57 C56 C55 121.6(5) . . ?
C58 C57 C56 118.8(5) . . ?
C57 C58 C59 119.8(4) . . ?
C54 C59 C58 122.1(4) . . ?
O8 Ni3 N10 169.77(12) . . ?
O8 Ni3 O7 78.29(11) . . ?
N10 Ni3 O7 92.87(12) . . ?
O8 Ni3 N12 104.44(12) . . ?
N10 Ni3 N12 84.68(13) . . ?
O7 Ni3 N12 175.83(12) . . ?
O8 Ni3 N9 96.32(11) . . ?
N10 Ni3 N9 78.06(12) . . ?
O7 Ni3 N9 88.10(11) . . ?
N12 Ni3 N9 94.68(12) . . ?
O8 Ni3 N11 103.62(11) . . ?
N10 Ni3 N11 81.45(12) . . ?
O7 Ni3 N11 90.94(11) . . ?
N12 Ni3 N11 85.36(12) . . ?
N9 Ni3 N11 159.41(12) . . ?
C83 O7 Ni3 114.0(2) . . ?
C82 O8 Ni3 118.6(3) . . ?
C61 N9 C65 118.6(3) . . ?
C61 N9 Ni3 130.4(3) . . ?
C65 N9 Ni3 110.4(2) . . ?
C77 N10 C78 112.5(3) . . ?
C77 N10 C76 112.0(3) . . ?
C78 N10 C76 110.3(3) . . ?
C77 N10 Ni3 108.5(2) . . ?
C78 N10 Ni3 107.0(2) . . ?
C76 N10 Ni3 106.2(2) . . ?
C66 N11 C70 117.9(3) . . ?
C66 N11 Ni3 109.6(3) . . ?
C70 N11 Ni3 129.7(3) . . ?
C71 N12 C75 118.1(3) . . ?
C71 N12 Ni3 131.3(3) . . ?
C75 N12 Ni3 110.0(3) . . ?
N9 C61 C62 120.9(4) . . ?
N9 C61 C79 118.6(4) . . ?
C62 C61 C79 120.5(4) . . ?
C63 C62 C61 119.8(4) . . ?
C62 C63 C64 119.4(4) . . ?
C65 C64 C63 118.2(4) . . ?
N9 C65 C64 122.9(4) . . ?
N9 C65 C76 116.0(3) . . ?
C64 C65 C76 121.0(4) . . ?
N11 C66 C67 122.9(4) . . ?
N11 C66 C77 114.9(3) . . ?
C67 C66 C77 122.1(4) . . ?
C66 C67 C68 119.1(4) . . ?
C69 C68 C67 118.0(4) . . ?
C68 C69 C70 121.4(4) . . ?
N11 C70 C69 120.7(4) . . ?
N11 C70 C80 118.4(4) . . ?
C69 C70 C80 120.9(4) . . ?
N12 C71 C72 120.7(4) . . ?
N12 C71 C81 120.2(4) . . ?
C72 C71 C81 119.2(4) . . ?
C73 C72 C71 120.7(4) . . ?
C72 C73 C74 118.6(4) . . ?
C75 C74 C73 118.9(4) . . ?
N12 C75 C74 123.1(4) . . ?
N12 C75 C78 116.8(3) . . ?
C74 C75 C78 120.0(4) . . ?
N10 C76 C65 110.4(3) . . ?
N10 C77 C66 110.7(3) . . ?
N10 C78 C75 114.1(3) . . ?
O8 C82 O9 124.9(4) . . ?
O8 C82 C83 118.0(4) . . ?
O9 C82 C83 117.0(3) . . ?
O7 C83 C84 109.6(3) . . ?
O7 C83 C82 108.1(3) . . ?
C84 C83 C82 113.4(3) . . ?
C89 C84 C85 118.3(4) . . ?
C89 C84 C83 118.7(4) . . ?
C85 C84 C83 123.0(4) . . ?
C84 C85 C86 120.3(4) . . ?
C87 C86 C85 120.9(4) . . ?
C86 C87 C88 118.8(4) . . ?
C87 C88 C89 120.3(4) . . ?
C84 C89 C88 121.3(4) . . ?
O11 Ni4 N14 167.37(11) . . ?
O11 Ni4 O10 77.52(11) . . ?
N14 Ni4 O10 92.19(12) . . ?
O11 Ni4 N16 106.52(11) . . ?
N14 Ni4 N16 84.58(12) . . ?
O10 Ni4 N16 172.20(12) . . ?
O11 Ni4 N13 94.41(11) . . ?
N14 Ni4 N13 78.29(12) . . ?
O10 Ni4 N13 91.05(11) . . ?
N16 Ni4 N13 95.23(12) . . ?
O11 Ni4 N15 105.96(11) . . ?
N14 Ni4 N15 81.10(12) . . ?
O10 Ni4 N15 90.31(11) . . ?
N16 Ni4 N15 82.19(12) . . ?
N13 Ni4 N15 159.38(12) . . ?
C113 O10 Ni4 115.1(2) . . ?
C112 O11 Ni4 117.7(2) . . ?
C95 N13 C91 118.9(3) . . ?
C95 N13 Ni4 109.3(3) . . ?
C91 N13 Ni4 131.1(3) . . ?
C107 N14 C108 111.5(3) . . ?
C107 N14 C106 112.7(3) . . ?
C108 N14 C106 111.2(3) . . ?
C107 N14 Ni4 108.9(2) . . ?
C108 N14 Ni4 106.2(2) . . ?
C106 N14 Ni4 105.9(2) . . ?
C100 N15 C96 118.1(3) . . ?
C100 N15 Ni4 127.9(3) . . ?
C96 N15 Ni4 109.1(3) . . ?
C101 N16 C105 118.5(3) . . ?
C101 N16 Ni4 129.7(3) . . ?
C105 N16 Ni4 108.3(2) . . ?
N13 C91 C92 121.0(4) . . ?
N13 C91 C109 117.6(4) . . ?
C92 C91 C109 121.4(4) . . ?
C93 C92 C91 120.0(4) . . ?
C92 C93 C94 119.1(4) . . ?
C93 C94 C95 118.8(4) . . ?
N13 C95 C94 122.0(4) . . ?
N13 C95 C106 116.9(4) . . ?
C94 C95 C106 121.2(4) . . ?
N15 C96 C97 122.5(4) . . ?
N15 C96 C107 114.6(3) . . ?
C97 C96 C107 122.9(4) . . ?
C96 C97 C98 118.8(4) . . ?
C99 C98 C97 119.9(4) . . ?
C98 C99 C100 119.1(4) . . ?
N15 C100 C99 121.2(4) . . ?
N15 C100 C110 117.6(4) . . ?
C99 C100 C110 121.2(4) . . ?
N16 C101 C102 121.0(4) . . ?
N16 C101 C111 119.3(3) . . ?
C102 C101 C111 119.7(4) . . ?
C103 C102 C101 119.8(4) . . ?
C104 C103 C102 119.2(4) . . ?
C103 C104 C105 119.1(4) . . ?
N16 C105 C104 122.2(4) . . ?
N16 C105 C108 116.2(3) . . ?
C104 C105 C108 121.7(4) . . ?
N14 C106 C95 109.9(3) . . ?
N14 C107 C96 109.8(3) . . ?
N14 C108 C105 112.1(3) . . ?
O12 C112 O11 124.6(4) . . ?
O12 C112 C113 117.6(3) . . ?
O11 C112 C113 117.8(3) . . ?
O10 C113 C114 109.7(3) . . ?
O10 C113 C112 107.3(3) . . ?
C114 C113 C112 115.3(3) . . ?
C115 C114 C119 118.1(4) . . ?
C115 C114 C113 124.4(4) . . ?
C119 C114 C113 117.5(4) . . ?
C114 C115 C116 120.1(5) . . ?
C117 C116 C115 121.6(5) . . ?
C116 C117 C118 119.1(5) . . ?
C117 C118 C119 119.8(4) . . ?
C114 C119 C118 121.3(4) . . ?
C126 B1 C138 110.6(3) . . ?
C126 B1 C120 108.7(3) . . ?
C138 B1 C120 108.5(3) . . ?
C126 B1 C132 109.3(3) . . ?
C138 B1 C132 111.3(3) . . ?
C120 B1 C132 108.3(3) . . ?
C125 C120 C121 115.7(4) . . ?
C125 C120 B1 123.4(4) . . ?
C121 C120 B1 120.7(4) . . ?
C122 C121 C120 122.4(4) . . ?
C121 C122 C123 121.0(4) . . ?
C124 C123 C122 118.3(4) . . ?
C123 C124 C125 120.3(4) . . ?
C120 C125 C124 122.4(4) . . ?
C127 C126 C131 114.0(4) . . ?
C127 C126 B1 123.4(4) . . ?
C131 C126 B1 122.6(4) . . ?
C128 C127 C126 123.6(4) . . ?
C129 C128 C127 120.3(5) . . ?
C128 C129 C130 118.9(5) . . ?
C129 C130 C131 119.6(4) . . ?
C130 C131 C126 123.6(4) . . ?
C133 C132 C137 114.3(4) . . ?
C133 C132 B1 123.9(4) . . ?
C137 C132 B1 121.8(4) . . ?
C134 C133 C132 123.6(4) . . ?
C135 C134 C133 120.1(4) . . ?
C134 C135 C136 118.3(4) . . ?
C137 C136 C135 121.0(5) . . ?
C136 C137 C132 122.7(4) . . ?
C139 C138 C143 114.3(4) . . ?
C139 C138 B1 121.4(4) . . ?
C143 C138 B1 124.2(4) . . ?
C140 C139 C138 123.4(4) . . ?
C141 C140 C139 119.9(4) . . ?
C140 C141 C142 119.1(4) . . ?
C141 C142 C143 120.1(4) . . ?
C142 C143 C138 123.2(4) . . ?
C144 B2 C162 109.9(4) . . ?
C144 B2 C156 110.2(3) . . ?
C162 B2 C156 110.1(3) . . ?
C144 B2 C150 109.9(3) . . ?
C162 B2 C150 108.5(3) . . ?
C156 B2 C150 108.1(3) . . ?
C149 C144 C145 113.9(4) . . ?
C149 C144 B2 123.7(4) . . ?
C145 C144 B2 122.4(4) . . ?
C146 C145 C144 123.1(4) . . ?
C145 C146 C147 120.9(5) . . ?
C148 C147 C146 118.6(5) . . ?
C147 C148 C149 119.4(5) . . ?
C148 C149 C144 124.1(4) . . ?
C151 C150 C155 115.0(4) . . ?
C151 C150 B2 123.9(4) . . ?
C155 C150 B2 121.0(4) . . ?
C150 C151 C152 122.8(4) . . ?
C153 C152 C151 120.0(4) . . ?
C154 C153 C152 119.1(4) . . ?
C153 C154 C155 120.4(4) . . ?
C154 C155 C150 122.7(4) . . ?
C161 C156 C157 114.2(4) . . ?
C161 C156 B2 125.0(4) . . ?
C157 C156 B2 120.8(4) . . ?
C158 C157 C156 123.4(4) . . ?
C159 C158 C157 120.7(4) . . ?
C158 C159 C160 118.0(4) . . ?
C159 C160 C161 120.8(4) . . ?
C160 C161 C156 122.9(4) . . ?
C163 C162 C167 114.8(4) . . ?
C163 C162 B2 122.3(4) . . ?
C167 C162 B2 122.8(4) . . ?
C164 C163 C162 122.5(5) . . ?
C165 C164 C163 120.6(5) . . ?
C166 C165 C164 119.3(5) . . ?
C165 C166 C167 119.6(5) . . ?
C166 C167 C162 123.2(4) . . ?
C180 B3 C168 108.9(3) . . ?
C180 B3 C186 107.2(3) . . ?
C168 B3 C186 113.6(3) . . ?
C180 B3 C174 111.2(3) . . ?
C168 B3 C174 107.5(3) . . ?
C186 B3 C174 108.6(3) . . ?
C173 C168 C169 115.5(4) . . ?
C173 C168 B3 124.7(4) . . ?
C169 C168 B3 119.8(4) . . ?
C170 C169 C168 122.3(4) . . ?
C171 C170 C169 120.9(4) . . ?
C172 C171 C170 118.3(4) . . ?
C171 C172 C173 120.8(4) . . ?
C168 C173 C172 122.2(4) . . ?
C179 C174 C175 114.9(4) . . ?
C179 C174 B3 123.0(4) . . ?
C175 C174 B3 122.0(4) . . ?
C176 C175 C174 122.5(4) . . ?
C177 C176 C175 120.2(4) . . ?
C178 C177 C176 119.1(4) . . ?
C177 C178 C179 119.7(4) . . ?
C178 C179 C174 123.6(4) . . ?
C185 C180 C181 115.1(4) . . ?
C185 C180 B3 122.0(4) . . ?
C181 C180 B3 122.9(4) . . ?
C182 C181 C180 122.6(4) . . ?
C183 C182 C181 119.6(4) . . ?
C184 C183 C182 119.0(4) . . ?
C183 C184 C185 121.2(4) . . ?
C184 C185 C180 122.5(4) . . ?
C187 C186 C191 113.8(4) . . ?
C187 C186 B3 122.2(4) . . ?
C191 C186 B3 123.6(4) . . ?
C188 C187 C186 124.2(4) . . ?
C189 C188 C187 119.5(4) . . ?
C190 C189 C188 118.7(4) . . ?
C189 C190 C191 120.4(4) . . ?
C190 C191 C186 123.3(4) . . ?
C210 B4 C198 108.0(3) . . ?
C210 B4 C204 109.8(3) . . ?
C198 B4 C204 111.6(3) . . ?
C210 B4 C192 107.2(3) . . ?
C198 B4 C192 112.4(3) . . ?
C204 B4 C192 107.7(3) . . ?
C193 C192 C197 114.4(4) . . ?
C193 C192 B4 124.6(4) . . ?
C197 C192 B4 120.9(4) . . ?
C194 C193 C192 123.4(4) . . ?
C193 C194 C195 120.2(4) . . ?
C196 C195 C194 118.6(4) . . ?
C195 C196 C197 120.3(4) . . ?
C196 C197 C192 123.1(4) . . ?
C199 C198 C203 114.1(4) . . ?
C199 C198 B4 125.8(4) . . ?
C203 C198 B4 120.1(4) . . ?
C200 C199 C198 123.2(4) . . ?
C201 C200 C199 120.1(4) . . ?
C200 C201 C202 119.1(4) . . ?
C203 C202 C201 119.5(4) . . ?
C202 C203 C198 124.0(4) . . ?
C205 C204 C209 114.6(4) . . ?
C205 C204 B4 120.5(4) . . ?
C209 C204 B4 124.9(4) . . ?
C206 C205 C204 123.6(4) . . ?
C205 C206 C207 120.0(4) . . ?
C208 C207 C206 118.7(4) . . ?
C207 C208 C209 120.5(4) . . ?
C208 C209 C204 122.6(4) . . ?
C215 C210 C211 116.1(3) . . ?
C215 C210 B4 118.1(3) . . ?
C211 C210 B4 125.3(4) . . ?
C210 C211 C212 122.5(4) . . ?
C213 C212 C211 120.2(4) . . ?
C212 C213 C214 118.9(4) . . ?
C213 C214 C215 119.7(4) . . ?
C210 C215 C214 122.4(3) . . ?
Cl2 C30 Cl1 110.7 . . ?
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 O2 2.019(3) . ?
Ni1 N2 2.064(3) . ?
Ni1 O1 2.116(3) . ?
Ni1 N1 2.149(3) . ?
Ni1 N4 2.153(3) . ?
Ni1 N3 2.181(4) . ?
O1 C23 1.444(4) . ?
O2 C22 1.272(5) . ?
O3 C22 1.250(4) . ?
N1 C5 1.337(5) . ?
N1 C1 1.357(5) . ?
N2 C17 1.463(5) . ?
N2 C16 1.478(6) . ?
N2 C18 1.485(5) . ?
N3 C10 1.342(6) . ?
N3 C6 1.364(6) . ?
N4 C11 1.348(5) . ?
N4 C15 1.355(5) . ?
C1 C2 1.388(6) . ?
C1 C19 1.500(6) . ?
C2 C3 1.336(7) . ?
C3 C4 1.379(7) . ?
C4 C5 1.390(6) . ?
C5 C16 1.499(6) . ?
C6 C7 1.354(6) . ?
C6 C17 1.500(7) . ?
C7 C8 1.350(8) . ?
C8 C9 1.372(8) . ?
C9 C10 1.410(7) . ?
C10 C21 1.473(7) . ?
C11 C12 1.398(6) . ?
C11 C20 1.491(6) . ?
C12 C13 1.374(6) . ?
C13 C14 1.379(7) . ?
C14 C15 1.369(6) . ?
C15 C18 1.508(6) . ?
C22 C23 1.526(6) . ?
C23 C24 1.536(6) . ?
C24 C29 1.376(6) . ?
C24 C25 1.400(6) . ?
C25 C26 1.385(6) . ?
C26 C27 1.375(6) . ?
C27 C28 1.374(6) . ?
C28 C29 1.390(6) . ?
Ni2 O5 2.021(3) . ?
Ni2 N6 2.061(3) . ?
Ni2 O4 2.091(3) . ?
Ni2 N8 2.135(3) . ?
Ni2 N5 2.154(3) . ?
Ni2 N7 2.226(4) . ?
O4 C53 1.427(4) . ?
O5 C52 1.268(4) . ?
O6 C52 1.249(4) . ?
N5 C31 1.350(5) . ?
N5 C35 1.354(5) . ?
N6 C46 1.476(5) . ?
N6 C47 1.478(5) . ?
N6 C48 1.491(5) . ?
N7 C36 1.356(5) . ?
N7 C40 1.360(5) . ?
N8 C41 1.344(5) . ?
N8 C45 1.361(5) . ?
C31 C32 1.394(6) . ?
C31 C49 1.490(6) . ?
C32 C33 1.368(6) . ?
C33 C34 1.383(7) . ?
C34 C35 1.380(6) . ?
C35 C46 1.495(6) . ?
C36 C37 1.381(6) . ?
C36 C47 1.500(6) . ?
C37 C38 1.371(7) . ?
C38 C39 1.364(7) . ?
C39 C40 1.383(6) . ?
C40 C50 1.485(6) . ?
C41 C42 1.392(5) . ?
C41 C51 1.503(6) . ?
C42 C43 1.370(6) . ?
C43 C44 1.380(6) . ?
C44 C45 1.380(5) . ?
C45 C48 1.493(6) . ?
C52 C53 1.525(5) . ?
C53 C54 1.531(6) . ?
C54 C59 1.380(6) . ?
C54 C55 1.386(6) . ?
C55 C56 1.382(6) . ?
C56 C57 1.370(6) . ?
C57 C58 1.370(6) . ?
C58 C59 1.387(6) . ?
Ni3 O8 2.022(3) . ?
Ni3 N10 2.064(3) . ?
Ni3 O7 2.087(3) . ?
Ni3 N12 2.115(3) . ?
Ni3 N9 2.156(3) . ?
Ni3 N11 2.181(3) . ?
O7 C83 1.432(4) . ?
O8 C82 1.254(5) . ?
O9 C82 1.254(5) . ?
N9 C61 1.350(5) . ?
N9 C65 1.350(5) . ?
N10 C77 1.477(5) . ?
N10 C78 1.483(5) . ?
N10 C76 1.484(5) . ?
N11 C66 1.352(5) . ?
N11 C70 1.354(5) . ?
N12 C71 1.355(5) . ?
N12 C75 1.361(5) . ?
C61 C62 1.384(6) . ?
C61 C79 1.493(6) . ?
C62 C63 1.378(6) . ?
C63 C64 1.383(6) . ?
C64 C65 1.373(5) . ?
C65 C76 1.498(5) . ?
C66 C67 1.374(5) . ?
C66 C77 1.504(6) . ?
C67 C68 1.385(6) . ?
C68 C69 1.363(6) . ?
C69 C70 1.381(5) . ?
C70 C80 1.497(6) . ?
C71 C72 1.393(6) . ?
C71 C81 1.493(6) . ?
C72 C73 1.371(6) . ?
C73 C74 1.387(6) . ?
C74 C75 1.369(5) . ?
C75 C78 1.511(6) . ?
C82 C83 1.531(5) . ?
C83 C84 1.525(5) . ?
C84 C89 1.374(6) . ?
C84 C85 1.377(6) . ?
C85 C86 1.389(6) . ?
C86 C87 1.367(6) . ?
C87 C88 1.375(6) . ?
C88 C89 1.378(6) . ?
Ni4 O11 2.030(3) . ?
Ni4 N14 2.058(3) . ?
Ni4 O10 2.074(3) . ?
Ni4 N16 2.121(3) . ?
Ni4 N13 2.144(3) . ?
Ni4 N15 2.192(3) . ?
O10 C113 1.430(4) . ?
O11 C112 1.274(4) . ?
O12 C112 1.242(4) . ?
N13 C95 1.345(5) . ?
N13 C91 1.348(5) . ?
N14 C107 1.480(5) . ?
N14 C108 1.484(5) . ?
N14 C106 1.484(5) . ?
N15 C100 1.352(5) . ?
N15 C96 1.359(5) . ?
N16 C101 1.347(5) . ?
N16 C105 1.362(5) . ?
C91 C92 1.386(6) . ?
C91 C109 1.495(6) . ?
C92 C93 1.373(6) . ?
C93 C94 1.375(6) . ?
C94 C95 1.388(6) . ?
C95 C106 1.503(6) . ?
C96 C97 1.370(6) . ?
C96 C107 1.500(5) . ?
C97 C98 1.377(6) . ?
C98 C99 1.366(6) . ?
C99 C100 1.398(6) . ?
C100 C110 1.498(6) . ?
C101 C102 1.392(5) . ?
C101 C111 1.510(5) . ?
C102 C103 1.376(6) . ?
C103 C104 1.374(6) . ?
C104 C105 1.378(5) . ?
C105 C108 1.497(5) . ?
C112 C113 1.533(5) . ?
C113 C114 1.522(5) . ?
C114 C115 1.378(6) . ?
C114 C119 1.386(6) . ?
C115 C116 1.382(6) . ?
C116 C117 1.365(7) . ?
C117 C118 1.370(6) . ?
C118 C119 1.387(6) . ?
B1 C126 1.642(6) . ?
B1 C138 1.647(6) . ?
B1 C120 1.649(6) . ?
B1 C132 1.658(6) . ?
C120 C125 1.388(6) . ?
C120 C121 1.401(6) . ?
C121 C122 1.377(6) . ?
C122 C123 1.382(6) . ?
C123 C124 1.381(6) . ?
C124 C125 1.398(6) . ?
C126 C127 1.394(6) . ?
C126 C131 1.407(5) . ?
C127 C128 1.380(6) . ?
C128 C129 1.378(7) . ?
C129 C130 1.382(7) . ?
C130 C131 1.385(6) . ?
C132 C133 1.395(6) . ?
C132 C137 1.404(6) . ?
C133 C134 1.392(6) . ?
C134 C135 1.371(6) . ?
C135 C136 1.384(7) . ?
C136 C137 1.382(6) . ?
C138 C139 1.399(6) . ?
C138 C143 1.401(5) . ?
C139 C140 1.393(6) . ?
C140 C141 1.378(6) . ?
C141 C142 1.378(6) . ?
C142 C143 1.393(6) . ?
B2 C144 1.643(6) . ?
B2 C162 1.644(6) . ?
B2 C156 1.646(6) . ?
B2 C150 1.652(6) . ?
C144 C149 1.397(6) . ?
C144 C145 1.404(6) . ?
C145 C146 1.372(6) . ?
C146 C147 1.382(7) . ?
C147 C148 1.380(7) . ?
C148 C149 1.385(6) . ?
C150 C151 1.393(6) . ?
C150 C155 1.409(6) . ?
C151 C152 1.397(5) . ?
C152 C153 1.386(6) . ?
C153 C154 1.372(6) . ?
C154 C155 1.389(6) . ?
C156 C161 1.393(6) . ?
C156 C157 1.401(6) . ?
C157 C158 1.380(6) . ?
C158 C159 1.372(6) . ?
C159 C160 1.379(6) . ?
C160 C161 1.388(6) . ?
C162 C163 1.390(6) . ?
C162 C167 1.400(6) . ?
C163 C164 1.389(6) . ?
C164 C165 1.371(7) . ?
C165 C166 1.370(6) . ?
C166 C167 1.394(6) . ?
B3 C180 1.645(6) . ?
B3 C168 1.649(6) . ?
B3 C186 1.655(6) . ?
B3 C174 1.659(6) . ?
C168 C173 1.396(5) . ?
C168 C169 1.406(6) . ?
C169 C170 1.385(6) . ?
C170 C171 1.383(6) . ?
C171 C172 1.378(6) . ?
C172 C173 1.398(6) . ?
C174 C179 1.393(5) . ?
C174 C175 1.401(5) . ?
C175 C176 1.393(6) . ?
C176 C177 1.385(6) . ?
C177 C178 1.376(6) . ?
C178 C179 1.390(6) . ?
C180 C185 1.396(6) . ?
C180 C181 1.401(6) . ?
C181 C182 1.400(6) . ?
C182 C183 1.385(6) . ?
C183 C184 1.358(6) . ?
C184 C185 1.388(6) . ?
C186 C187 1.390(6) . ?
C186 C191 1.407(5) . ?
C187 C188 1.388(6) . ?
C188 C189 1.385(6) . ?
C189 C190 1.379(6) . ?
C190 C191 1.384(6) . ?
B4 C210 1.646(6) . ?
B4 C198 1.650(6) . ?
B4 C204 1.652(6) . ?
B4 C192 1.653(6) . ?
C192 C193 1.398(5) . ?
C192 C197 1.405(5) . ?
C193 C194 1.383(6) . ?
C194 C195 1.383(6) . ?
C195 C196 1.382(6) . ?
C196 C197 1.384(6) . ?
C198 C199 1.398(5) . ?
C198 C203 1.399(6) . ?
C199 C200 1.397(6) . ?
C200 C201 1.372(6) . ?
C201 C202 1.388(6) . ?
C202 C203 1.383(6) . ?
C204 C205 1.401(6) . ?
C204 C209 1.410(5) . ?
C205 C206 1.384(6) . ?
C206 C207 1.388(6) . ?
C207 C208 1.382(6) . ?
C208 C209 1.392(6) . ?
C210 C215 1.388(4) . ?
C210 C211 1.389(5) . ?
C211 C212 1.395(6) . ?
C212 C213 1.381(6) . ?
C213 C214 1.387(6) . ?
C214 C215 1.404(5) . ?
C30 Cl2 1.7416 . ?
C30 Cl1 1.8977 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O12 0.84(4) 1.80(4) 2.614(4) 163(4) 1_565
O4 H4B O3 0.89(4) 1.69(4) 2.579(4) 176(4) .
O7 H7B O6 0.78(4) 1.80(4) 2.585(4) 176(5) .
O10 H10 O9 0.83(4) 1.77(4) 2.599(4) 174(4) .
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
O2 Ni1 O1 C23 -18.9(2) . . . . ?
N2 Ni1 O1 C23 157.4(3) . . . . ?
N1 Ni1 O1 C23 78.0(3) . . . . ?
N4 Ni1 O1 C23 -155.9(8) . . . . ?
N3 Ni1 O1 C23 -121.2(3) . . . . ?
N2 Ni1 O2 C22 -8.9(8) . . . . ?
O1 Ni1 O2 C22 10.4(3) . . . . ?
N1 Ni1 O2 C22 -77.9(3) . . . . ?
N4 Ni1 O2 C22 -175.4(3) . . . . ?
N3 Ni1 O2 C22 98.1(3) . . . . ?
O2 Ni1 N1 C5 148.3(3) . . . . ?
N2 Ni1 N1 C5 -20.9(3) . . . . ?
O1 Ni1 N1 C5 69.8(3) . . . . ?
N4 Ni1 N1 C5 -103.6(3) . . . . ?
N3 Ni1 N1 C5 -19.6(5) . . . . ?
O2 Ni1 N1 C1 -27.5(4) . . . . ?
N2 Ni1 N1 C1 163.4(4) . . . . ?
O1 Ni1 N1 C1 -106.0(3) . . . . ?
N4 Ni1 N1 C1 80.7(4) . . . . ?
N3 Ni1 N1 C1 164.7(4) . . . . ?
O2 Ni1 N2 C17 82.9(7) . . . . ?
O1 Ni1 N2 C17 64.0(3) . . . . ?
N1 Ni1 N2 C17 153.5(3) . . . . ?
N4 Ni1 N2 C17 -110.0(3) . . . . ?
N3 Ni1 N2 C17 -26.1(3) . . . . ?
O2 Ni1 N2 C16 -36.8(8) . . . . ?
O1 Ni1 N2 C16 -55.7(3) . . . . ?
N1 Ni1 N2 C16 33.8(3) . . . . ?
N4 Ni1 N2 C16 130.3(3) . . . . ?
N3 Ni1 N2 C16 -145.8(3) . . . . ?
O2 Ni1 N2 C18 -155.7(5) . . . . ?
O1 Ni1 N2 C18 -174.6(3) . . . . ?
N1 Ni1 N2 C18 -85.0(3) . . . . ?
N4 Ni1 N2 C18 11.4(3) . . . . ?
N3 Ni1 N2 C18 95.4(3) . . . . ?
O2 Ni1 N3 C10 32.3(4) . . . . ?
N2 Ni1 N3 C10 -158.8(4) . . . . ?
O1 Ni1 N3 C10 110.6(4) . . . . ?
N1 Ni1 N3 C10 -160.1(4) . . . . ?
N4 Ni1 N3 C10 -74.1(4) . . . . ?
O2 Ni1 N3 C6 -164.0(3) . . . . ?
N2 Ni1 N3 C6 5.0(3) . . . . ?
O1 Ni1 N3 C6 -85.6(3) . . . . ?
N1 Ni1 N3 C6 3.7(5) . . . . ?
N4 Ni1 N3 C6 89.7(3) . . . . ?
O2 Ni1 N4 C11 -14.5(4) . . . . ?
N2 Ni1 N4 C11 168.2(4) . . . . ?
O1 Ni1 N4 C11 121.1(8) . . . . ?
N1 Ni1 N4 C11 -113.1(4) . . . . ?
N3 Ni1 N4 C11 86.0(4) . . . . ?
O2 Ni1 N4 C15 -176.1(3) . . . . ?
N2 Ni1 N4 C15 6.6(3) . . . . ?
O1 Ni1 N4 C15 -40.5(9) . . . . ?
N1 Ni1 N4 C15 85.3(3) . . . . ?
N3 Ni1 N4 C15 -75.5(3) . . . . ?
C5 N1 C1 C2 -2.6(6) . . . . ?
Ni1 N1 C1 C2 172.9(3) . . . . ?
C5 N1 C1 C19 176.8(4) . . . . ?
Ni1 N1 C1 C19 -7.7(6) . . . . ?
N1 C1 C2 C3 2.1(7) . . . . ?
C19 C1 C2 C3 -177.3(5) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
C2 C3 C4 C5 -2.2(8) . . . . ?
C1 N1 C5 C4 0.7(6) . . . . ?
Ni1 N1 C5 C4 -175.7(4) . . . . ?
C1 N1 C5 C16 178.7(4) . . . . ?
Ni1 N1 C5 C16 2.3(5) . . . . ?
C3 C4 C5 N1 1.7(8) . . . . ?
C3 C4 C5 C16 -176.2(5) . . . . ?
C10 N3 C6 C7 2.1(6) . . . . ?
Ni1 N3 C6 C7 -163.8(4) . . . . ?
C10 N3 C6 C17 -176.2(4) . . . . ?
Ni1 N3 C6 C17 17.9(4) . . . . ?
N3 C6 C7 C8 0.5(8) . . . . ?
C17 C6 C7 C8 178.7(5) . . . . ?
C6 C7 C8 C9 -1.9(9) . . . . ?
C7 C8 C9 C10 0.8(9) . . . . ?
C6 N3 C10 C9 -3.1(6) . . . . ?
Ni1 N3 C10 C9 159.2(3) . . . . ?
C6 N3 C10 C21 176.4(4) . . . . ?
Ni1 N3 C10 C21 -21.2(6) . . . . ?
C8 C9 C10 N3 1.8(7) . . . . ?
C8 C9 C10 C21 -177.8(5) . . . . ?
C15 N4 C11 C12 3.0(6) . . . . ?
Ni1 N4 C11 C12 -157.2(3) . . . . ?
C15 N4 C11 C20 -175.4(4) . . . . ?
Ni1 N4 C11 C20 24.4(6) . . . . ?
N4 C11 C12 C13 -1.0(6) . . . . ?
C20 C11 C12 C13 177.5(4) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
C11 N4 C15 C14 -3.4(6) . . . . ?
Ni1 N4 C15 C14 160.8(4) . . . . ?
C11 N4 C15 C18 171.8(4) . . . . ?
Ni1 N4 C15 C18 -24.0(4) . . . . ?
C13 C14 C15 N4 1.6(7) . . . . ?
C13 C14 C15 C18 -173.4(4) . . . . ?
C17 N2 C16 C5 -158.8(3) . . . . ?
C18 N2 C16 C5 75.1(4) . . . . ?
Ni1 N2 C16 C5 -42.3(4) . . . . ?
N1 C5 C16 N2 26.9(5) . . . . ?
C4 C5 C16 N2 -155.1(4) . . . . ?
C16 N2 C17 C6 159.0(3) . . . . ?
C18 N2 C17 C6 -76.0(4) . . . . ?
Ni1 N2 C17 C6 42.8(4) . . . . ?
C7 C6 C17 N2 139.8(4) . . . . ?
N3 C6 C17 N2 -41.9(5) . . . . ?
C17 N2 C18 C15 91.0(4) . . . . ?
C16 N2 C18 C15 -143.2(4) . . . . ?
Ni1 N2 C18 C15 -27.0(4) . . . . ?
N4 C15 C18 N2 35.8(5) . . . . ?
C14 C15 C18 N2 -148.9(4) . . . . ?
Ni1 O2 C22 O3 179.2(3) . . . . ?
Ni1 O2 C22 C23 0.0(5) . . . . ?
Ni1 O1 C23 C22 22.9(4) . . . . ?
Ni1 O1 C23 C24 -100.1(3) . . . . ?
O3 C22 C23 O1 164.9(3) . . . . ?
O2 C22 C23 O1 -15.8(5) . . . . ?
O3 C22 C23 C24 -74.7(5) . . . . ?
O2 C22 C23 C24 104.6(4) . . . . ?
O1 C23 C24 C29 -32.3(5) . . . . ?
C22 C23 C24 C29 -152.4(4) . . . . ?
O1 C23 C24 C25 147.6(4) . . . . ?
C22 C23 C24 C25 27.5(5) . . . . ?
C29 C24 C25 C26 1.5(6) . . . . ?
C23 C24 C25 C26 -178.4(4) . . . . ?
C24 C25 C26 C27 0.0(7) . . . . ?
C25 C26 C27 C28 -1.3(8) . . . . ?
C26 C27 C28 C29 1.1(7) . . . . ?
C25 C24 C29 C28 -1.7(7) . . . . ?
C23 C24 C29 C28 178.1(4) . . . . ?
C27 C28 C29 C24 0.4(7) . . . . ?
O5 Ni2 O4 C53 -17.3(2) . . . . ?
N6 Ni2 O4 C53 161.4(3) . . . . ?
N8 Ni2 O4 C53 -152.0(12) . . . . ?
N5 Ni2 O4 C53 82.5(3) . . . . ?
N7 Ni2 O4 C53 -118.2(3) . . . . ?
N6 Ni2 O5 C52 0.8(9) . . . . ?
O4 Ni2 O5 C52 8.5(3) . . . . ?
N8 Ni2 O5 C52 -175.3(3) . . . . ?
N5 Ni2 O5 C52 -77.0(3) . . . . ?
N7 Ni2 O5 C52 99.4(3) . . . . ?
O5 Ni2 N5 C31 -28.1(4) . . . . ?
N6 Ni2 N5 C31 161.5(4) . . . . ?
O4 Ni2 N5 C31 -105.9(3) . . . . ?
N8 Ni2 N5 C31 78.3(3) . . . . ?
N7 Ni2 N5 C31 161.8(3) . . . . ?
O5 Ni2 N5 C35 149.3(3) . . . . ?
N6 Ni2 N5 C35 -21.1(3) . . . . ?
O4 Ni2 N5 C35 71.4(3) . . . . ?
N8 Ni2 N5 C35 -104.3(3) . . . . ?
N7 Ni2 N5 C35 -20.9(5) . . . . ?
O5 Ni2 N6 C46 -45.0(9) . . . . ?
O4 Ni2 N6 C46 -52.6(3) . . . . ?
N8 Ni2 N6 C46 131.2(3) . . . . ?
N5 Ni2 N6 C46 34.5(2) . . . . ?
N7 Ni2 N6 C46 -145.4(3) . . . . ?
O5 Ni2 N6 C47 76.0(8) . . . . ?
O4 Ni2 N6 C47 68.4(3) . . . . ?
N8 Ni2 N6 C47 -107.8(3) . . . . ?
N5 Ni2 N6 C47 155.5(3) . . . . ?
N7 Ni2 N6 C47 -24.4(2) . . . . ?
O5 Ni2 N6 C48 -163.4(6) . . . . ?
O4 Ni2 N6 C48 -170.9(3) . . . . ?
N8 Ni2 N6 C48 12.9(3) . . . . ?
N5 Ni2 N6 C48 -83.8(3) . . . . ?
N7 Ni2 N6 C48 96.3(3) . . . . ?
O5 Ni2 N7 C36 -167.5(2) . . . . ?
N6 Ni2 N7 C36 2.8(3) . . . . ?
O4 Ni2 N7 C36 -88.7(3) . . . . ?
N8 Ni2 N7 C36 88.4(3) . . . . ?
N5 Ni2 N7 C36 2.6(5) . . . . ?
O5 Ni2 N7 C40 32.0(3) . . . . ?
N6 Ni2 N7 C40 -157.7(4) . . . . ?
O4 Ni2 N7 C40 110.8(3) . . . . ?
N8 Ni2 N7 C40 -72.1(3) . . . . ?
N5 Ni2 N7 C40 -157.9(3) . . . . ?
O5 Ni2 N8 C41 -15.3(4) . . . . ?
N6 Ni2 N8 C41 165.3(4) . . . . ?
O4 Ni2 N8 C41 118.5(12) . . . . ?
N5 Ni2 N8 C41 -116.3(4) . . . . ?
N7 Ni2 N8 C41 84.4(4) . . . . ?
O5 Ni2 N8 C45 -174.4(3) . . . . ?
N6 Ni2 N8 C45 6.3(3) . . . . ?
O4 Ni2 N8 C45 -40.5(14) . . . . ?
N5 Ni2 N8 C45 84.7(3) . . . . ?
N7 Ni2 N8 C45 -74.6(3) . . . . ?
C35 N5 C31 C32 -2.0(6) . . . . ?
Ni2 N5 C31 C32 175.2(3) . . . . ?
C35 N5 C31 C49 177.1(4) . . . . ?
Ni2 N5 C31 C49 -5.7(6) . . . . ?
N5 C31 C32 C33 2.1(6) . . . . ?
C49 C31 C32 C33 -176.9(4) . . . . ?
C31 C32 C33 C34 0.1(7) . . . . ?
C32 C33 C34 C35 -2.3(7) . . . . ?
C31 N5 C35 C34 -0.3(6) . . . . ?
Ni2 N5 C35 C34 -178.1(3) . . . . ?
C31 N5 C35 C46 179.8(4) . . . . ?
Ni2 N5 C35 C46 2.1(4) . . . . ?
C33 C34 C35 N5 2.5(7) . . . . ?
C33 C34 C35 C46 -177.7(4) . . . . ?
C40 N7 C36 C37 1.3(6) . . . . ?
Ni2 N7 C36 C37 -162.1(3) . . . . ?
C40 N7 C36 C47 -176.4(3) . . . . ?
Ni2 N7 C36 C47 20.1(4) . . . . ?
N7 C36 C37 C38 0.1(7) . . . . ?
C47 C36 C37 C38 177.7(4) . . . . ?
C36 C37 C38 C39 -0.9(7) . . . . ?
C37 C38 C39 C40 0.3(7) . . . . ?
C36 N7 C40 C39 -1.9(6) . . . . ?
Ni2 N7 C40 C39 157.3(3) . . . . ?
C36 N7 C40 C50 178.2(4) . . . . ?
Ni2 N7 C40 C50 -22.6(5) . . . . ?
C38 C39 C40 N7 1.2(7) . . . . ?
C38 C39 C40 C50 -179.0(4) . . . . ?
C45 N8 C41 C42 4.3(6) . . . . ?
Ni2 N8 C41 C42 -153.1(3) . . . . ?
C45 N8 C41 C51 -173.5(4) . . . . ?
Ni2 N8 C41 C51 29.0(6) . . . . ?
N8 C41 C42 C43 -1.9(6) . . . . ?
C51 C41 C42 C43 176.0(4) . . . . ?
C41 C42 C43 C44 -0.9(6) . . . . ?
C42 C43 C44 C45 1.1(6) . . . . ?
C41 N8 C45 C44 -4.2(6) . . . . ?
Ni2 N8 C45 C44 158.1(3) . . . . ?
C41 N8 C45 C48 172.3(4) . . . . ?
Ni2 N8 C45 C48 -25.4(4) . . . . ?
C43 C44 C45 N8 1.5(6) . . . . ?
C43 C44 C45 C48 -174.8(4) . . . . ?
C47 N6 C46 C35 -162.3(3) . . . . ?
C48 N6 C46 C35 72.6(4) . . . . ?
Ni2 N6 C46 C35 -43.5(4) . . . . ?
N5 C35 C46 N6 27.7(5) . . . . ?
C34 C35 C46 N6 -152.1(4) . . . . ?
C46 N6 C47 C36 159.7(3) . . . . ?
C48 N6 C47 C36 -75.7(4) . . . . ?
Ni2 N6 C47 C36 42.1(4) . . . . ?
N7 C36 C47 N6 -42.4(5) . . . . ?
C37 C36 C47 N6 139.8(4) . . . . ?
C46 N6 C48 C45 -145.3(4) . . . . ?
C47 N6 C48 C45 89.2(4) . . . . ?
Ni2 N6 C48 C45 -29.5(4) . . . . ?
N8 C45 C48 N6 38.8(5) . . . . ?
C44 C45 C48 N6 -144.7(4) . . . . ?
Ni2 O5 C52 O6 -178.6(3) . . . . ?
Ni2 O5 C52 C53 1.6(4) . . . . ?
Ni2 O4 C53 C52 21.9(4) . . . . ?
Ni2 O4 C53 C54 -102.1(3) . . . . ?
O6 C52 C53 O4 164.3(3) . . . . ?
O5 C52 C53 O4 -15.9(5) . . . . ?
O6 C52 C53 C54 -73.1(5) . . . . ?
O5 C52 C53 C54 106.6(4) . . . . ?
O4 C53 C54 C59 -26.6(5) . . . . ?
C52 C53 C54 C59 -148.3(4) . . . . ?
O4 C53 C54 C55 152.4(4) . . . . ?
C52 C53 C54 C55 30.7(5) . . . . ?
C59 C54 C55 C56 -0.4(7) . . . . ?
C53 C54 C55 C56 -179.4(4) . . . . ?
C54 C55 C56 C57 1.3(8) . . . . ?
C55 C56 C57 C58 -1.1(8) . . . . ?
C56 C57 C58 C59 0.1(7) . . . . ?
C55 C54 C59 C58 -0.6(7) . . . . ?
C53 C54 C59 C58 178.5(4) . . . . ?
C57 C58 C59 C54 0.7(7) . . . . ?
O8 Ni3 O7 C83 -14.5(2) . . . . ?
N10 Ni3 O7 C83 160.3(2) . . . . ?
N12 Ni3 O7 C83 -145.7(16) . . . . ?
N9 Ni3 O7 C83 82.4(2) . . . . ?
N11 Ni3 O7 C83 -118.2(2) . . . . ?
N10 Ni3 O8 C82 -23.8(8) . . . . ?
O7 Ni3 O8 C82 6.8(3) . . . . ?
N12 Ni3 O8 C82 -176.4(3) . . . . ?
N9 Ni3 O8 C82 -79.9(3) . . . . ?
N11 Ni3 O8 C82 94.9(3) . . . . ?
O8 Ni3 N9 C61 -27.2(3) . . . . ?
N10 Ni3 N9 C61 161.5(4) . . . . ?
O7 Ni3 N9 C61 -105.2(3) . . . . ?
N12 Ni3 N9 C61 77.9(3) . . . . ?
N11 Ni3 N9 C61 167.2(3) . . . . ?
O8 Ni3 N9 C65 143.5(2) . . . . ?
N10 Ni3 N9 C65 -27.8(2) . . . . ?
O7 Ni3 N9 C65 65.5(3) . . . . ?
N12 Ni3 N9 C65 -111.4(3) . . . . ?
N11 Ni3 N9 C65 -22.1(5) . . . . ?
O8 Ni3 N10 C77 100.7(7) . . . . ?
O7 Ni3 N10 C77 70.7(2) . . . . ?
N12 Ni3 N10 C77 -105.9(2) . . . . ?
N9 Ni3 N10 C77 158.2(3) . . . . ?
N11 Ni3 N10 C77 -19.8(2) . . . . ?
O8 Ni3 N10 C78 -137.7(6) . . . . ?
O7 Ni3 N10 C78 -167.7(2) . . . . ?
N12 Ni3 N10 C78 15.7(2) . . . . ?
N9 Ni3 N10 C78 -80.2(2) . . . . ?
N11 Ni3 N10 C78 101.8(2) . . . . ?
O8 Ni3 N10 C76 -19.9(8) . . . . ?
O7 Ni3 N10 C76 -49.9(2) . . . . ?
N12 Ni3 N10 C76 133.5(2) . . . . ?
N9 Ni3 N10 C76 37.6(2) . . . . ?
N11 Ni3 N10 C76 -140.4(2) . . . . ?
O8 Ni3 N11 C66 -173.2(2) . . . . ?
N10 Ni3 N11 C66 -2.3(3) . . . . ?
O7 Ni3 N11 C66 -95.1(3) . . . . ?
N12 Ni3 N11 C66 83.0(3) . . . . ?
N9 Ni3 N11 C66 -8.0(5) . . . . ?
O8 Ni3 N11 C70 26.6(3) . . . . ?
N10 Ni3 N11 C70 -162.5(3) . . . . ?
O7 Ni3 N11 C70 104.7(3) . . . . ?
N12 Ni3 N11 C70 -77.2(3) . . . . ?
N9 Ni3 N11 C70 -168.2(3) . . . . ?
O8 Ni3 N12 C71 -15.3(4) . . . . ?
N10 Ni3 N12 C71 169.4(4) . . . . ?
O7 Ni3 N12 C71 115.2(16) . . . . ?
N9 Ni3 N12 C71 -113.0(4) . . . . ?
N11 Ni3 N12 C71 87.6(4) . . . . ?
O8 Ni3 N12 C75 174.5(2) . . . . ?
N10 Ni3 N12 C75 -0.8(3) . . . . ?
O7 Ni3 N12 C75 -55.0(17) . . . . ?
N9 Ni3 N12 C75 76.7(3) . . . . ?
N11 Ni3 N12 C75 -82.6(3) . . . . ?
C65 N9 C61 C62 -4.0(6) . . . . ?
Ni3 N9 C61 C62 166.1(3) . . . . ?
C65 N9 C61 C79 174.9(4) . . . . ?
Ni3 N9 C61 C79 -15.1(5) . . . . ?
N9 C61 C62 C63 0.7(6) . . . . ?
C79 C61 C62 C63 -178.1(4) . . . . ?
C61 C62 C63 C64 2.6(6) . . . . ?
C62 C63 C64 C65 -2.6(6) . . . . ?
C61 N9 C65 C64 4.0(6) . . . . ?
Ni3 N9 C65 C64 -167.9(3) . . . . ?
C61 N9 C65 C76 -177.2(3) . . . . ?
Ni3 N9 C65 C76 10.9(4) . . . . ?
C63 C64 C65 N9 -0.8(6) . . . . ?
C63 C64 C65 C76 -179.5(4) . . . . ?
C70 N11 C66 C67 4.2(6) . . . . ?
Ni3 N11 C66 C67 -158.6(3) . . . . ?
C70 N11 C66 C77 -172.6(3) . . . . ?
Ni3 N11 C66 C77 24.6(4) . . . . ?
N11 C66 C67 C68 -1.3(6) . . . . ?
C77 C66 C67 C68 175.3(4) . . . . ?
C66 C67 C68 C69 -1.7(7) . . . . ?
C67 C68 C69 C70 1.7(7) . . . . ?
C66 N11 C70 C69 -4.2(6) . . . . ?
Ni3 N11 C70 C69 154.6(3) . . . . ?
C66 N11 C70 C80 173.3(4) . . . . ?
Ni3 N11 C70 C80 -27.8(5) . . . . ?
C68 C69 C70 N11 1.3(6) . . . . ?
C68 C69 C70 C80 -176.1(4) . . . . ?
C75 N12 C71 C72 0.8(6) . . . . ?
Ni3 N12 C71 C72 -168.8(3) . . . . ?
C75 N12 C71 C81 -178.6(4) . . . . ?
Ni3 N12 C71 C81 11.8(6) . . . . ?
N12 C71 C72 C73 0.2(6) . . . . ?
C81 C71 C72 C73 179.7(4) . . . . ?
C71 C72 C73 C74 0.4(6) . . . . ?
C72 C73 C74 C75 -2.2(6) . . . . ?
C71 N12 C75 C74 -2.7(6) . . . . ?
Ni3 N12 C75 C74 169.0(3) . . . . ?
C71 N12 C75 C78 173.2(3) . . . . ?
Ni3 N12 C75 C78 -15.1(4) . . . . ?
C73 C74 C75 N12 3.4(6) . . . . ?
C73 C74 C75 C78 -172.4(4) . . . . ?
C77 N10 C76 C65 -161.3(3) . . . . ?
C78 N10 C76 C65 72.5(4) . . . . ?
Ni3 N10 C76 C65 -43.0(3) . . . . ?
N9 C65 C76 N10 21.2(5) . . . . ?
C64 C65 C76 N10 -160.0(3) . . . . ?
C78 N10 C77 C66 -80.1(4) . . . . ?
C76 N10 C77 C66 154.9(3) . . . . ?
Ni3 N10 C77 C66 38.0(4) . . . . ?
N11 C66 C77 N10 -43.1(4) . . . . ?
C67 C66 C77 N10 140.1(4) . . . . ?
C77 N10 C78 C75 91.1(4) . . . . ?
C76 N10 C78 C75 -143.1(3) . . . . ?
Ni3 N10 C78 C75 -28.0(4) . . . . ?
N12 C75 C78 N10 30.2(5) . . . . ?
C74 C75 C78 N10 -153.7(4) . . . . ?
Ni3 O8 C82 O9 -179.3(3) . . . . ?
Ni3 O8 C82 C83 1.9(4) . . . . ?
Ni3 O7 C83 C84 -105.6(3) . . . . ?
Ni3 O7 C83 C82 18.5(4) . . . . ?
O8 C82 C83 O7 -13.7(5) . . . . ?
O9 C82 C83 O7 167.4(3) . . . . ?
O8 C82 C83 C84 108.1(4) . . . . ?
O9 C82 C83 C84 -70.8(4) . . . . ?
O7 C83 C84 C89 -41.9(5) . . . . ?
C82 C83 C84 C89 -162.8(4) . . . . ?
O7 C83 C84 C85 139.1(4) . . . . ?
C82 C83 C84 C85 18.2(5) . . . . ?
C89 C84 C85 C86 -0.6(7) . . . . ?
C83 C84 C85 C86 178.4(4) . . . . ?
C84 C85 C86 C87 -1.5(8) . . . . ?
C85 C86 C87 C88 1.9(8) . . . . ?
C86 C87 C88 C89 -0.2(7) . . . . ?
C85 C84 C89 C88 2.3(7) . . . . ?
C83 C84 C89 C88 -176.7(4) . . . . ?
C87 C88 C89 C84 -1.9(7) . . . . ?
O11 Ni4 O10 C113 -19.8(2) . . . . ?
N14 Ni4 O10 C113 152.8(3) . . . . ?
N16 Ni4 O10 C113 -141.9(8) . . . . ?
N13 Ni4 O10 C113 74.5(3) . . . . ?
N15 Ni4 O10 C113 -126.1(3) . . . . ?
N14 Ni4 O11 C112 -20.6(7) . . . . ?
O10 Ni4 O11 C112 15.4(3) . . . . ?
N16 Ni4 O11 C112 -171.5(3) . . . . ?
N13 Ni4 O11 C112 -74.7(3) . . . . ?
N15 Ni4 O11 C112 102.1(3) . . . . ?
O11 Ni4 N13 C95 138.9(2) . . . . ?
N14 Ni4 N13 C95 -30.7(2) . . . . ?
O10 Ni4 N13 C95 61.3(3) . . . . ?
N16 Ni4 N13 C95 -114.1(3) . . . . ?
N15 Ni4 N13 C95 -32.4(5) . . . . ?
O11 Ni4 N13 C91 -31.1(3) . . . . ?
N14 Ni4 N13 C91 159.4(4) . . . . ?
O10 Ni4 N13 C91 -108.6(3) . . . . ?
N16 Ni4 N13 C91 76.0(3) . . . . ?
N15 Ni4 N13 C91 157.7(3) . . . . ?
O11 Ni4 N14 C107 104.8(5) . . . . ?
O10 Ni4 N14 C107 69.7(2) . . . . ?
N16 Ni4 N14 C107 -103.2(2) . . . . ?
N13 Ni4 N14 C107 160.3(2) . . . . ?
N15 Ni4 N14 C107 -20.3(2) . . . . ?
O11 Ni4 N14 C108 -135.1(5) . . . . ?
O10 Ni4 N14 C108 -170.2(2) . . . . ?
N16 Ni4 N14 C108 17.0(2) . . . . ?
N13 Ni4 N14 C108 -79.5(2) . . . . ?
N15 Ni4 N14 C108 99.9(2) . . . . ?
O11 Ni4 N14 C106 -16.7(7) . . . . ?
O10 Ni4 N14 C106 -51.8(2) . . . . ?
N16 Ni4 N14 C106 135.3(2) . . . . ?
N13 Ni4 N14 C106 38.8(2) . . . . ?
N15 Ni4 N14 C106 -141.8(2) . . . . ?
O11 Ni4 N15 C100 33.2(3) . . . . ?
N14 Ni4 N15 C100 -157.6(3) . . . . ?
O10 Ni4 N15 C100 110.3(3) . . . . ?
N16 Ni4 N15 C100 -71.9(3) . . . . ?
N13 Ni4 N15 C100 -155.9(3) . . . . ?
O11 Ni4 N15 C96 -172.6(2) . . . . ?
N14 Ni4 N15 C96 -3.3(2) . . . . ?
O10 Ni4 N15 C96 -95.5(2) . . . . ?
N16 Ni4 N15 C96 82.4(3) . . . . ?
N13 Ni4 N15 C96 -1.6(5) . . . . ?
O11 Ni4 N16 C101 -24.9(4) . . . . ?
N14 Ni4 N16 C101 161.2(4) . . . . ?
O10 Ni4 N16 C101 95.4(9) . . . . ?
N13 Ni4 N16 C101 -121.1(3) . . . . ?
N15 Ni4 N16 C101 79.5(3) . . . . ?
O11 Ni4 N16 C105 177.2(2) . . . . ?
N14 Ni4 N16 C105 3.3(3) . . . . ?
O10 Ni4 N16 C105 -62.5(9) . . . . ?
N13 Ni4 N16 C105 81.0(3) . . . . ?
N15 Ni4 N16 C105 -78.4(3) . . . . ?
C95 N13 C91 C92 -3.3(6) . . . . ?
Ni4 N13 C91 C92 165.8(3) . . . . ?
C95 N13 C91 C109 174.9(3) . . . . ?
Ni4 N13 C91 C109 -15.9(5) . . . . ?
N13 C91 C92 C93 -1.2(6) . . . . ?
C109 C91 C92 C93 -179.4(4) . . . . ?
C91 C92 C93 C94 3.0(7) . . . . ?
C92 C93 C94 C95 -0.4(7) . . . . ?
C91 N13 C95 C94 6.1(6) . . . . ?
Ni4 N13 C95 C94 -165.2(3) . . . . ?
C91 N13 C95 C106 -173.6(3) . . . . ?
Ni4 N13 C95 C106 15.1(4) . . . . ?
C93 C94 C95 N13 -4.3(6) . . . . ?
C93 C94 C95 C106 175.4(4) . . . . ?
C100 N15 C96 C97 4.3(6) . . . . ?
Ni4 N15 C96 C97 -152.9(3) . . . . ?
C100 N15 C96 C107 -175.9(3) . . . . ?
Ni4 N15 C96 C107 26.9(4) . . . . ?
N15 C96 C97 C98 1.3(7) . . . . ?
C107 C96 C97 C98 -178.5(4) . . . . ?
C96 C97 C98 C99 -4.1(7) . . . . ?
C97 C98 C99 C100 1.4(7) . . . . ?
C96 N15 C100 C99 -7.1(6) . . . . ?
Ni4 N15 C100 C99 145.2(3) . . . . ?
C96 N15 C100 C110 170.5(4) . . . . ?
Ni4 N15 C100 C110 -37.2(5) . . . . ?
C98 C99 C100 N15 4.4(7) . . . . ?
C98 C99 C100 C110 -173.1(4) . . . . ?
C105 N16 C101 C102 3.5(6) . . . . ?
Ni4 N16 C101 C102 -152.5(3) . . . . ?
C105 N16 C101 C111 -175.4(4) . . . . ?
Ni4 N16 C101 C111 28.6(5) . . . . ?
N16 C101 C102 C103 -0.7(6) . . . . ?
C111 C101 C102 C103 178.2(4) . . . . ?
C101 C102 C103 C104 -1.8(6) . . . . ?
C102 C103 C104 C105 1.5(6) . . . . ?
C101 N16 C105 C104 -3.9(6) . . . . ?
Ni4 N16 C105 C104 156.9(3) . . . . ?
C101 N16 C105 C108 175.1(3) . . . . ?
Ni4 N16 C105 C108 -24.1(4) . . . . ?
C103 C104 C105 N16 1.4(6) . . . . ?
C103 C104 C105 C108 -177.5(4) . . . . ?
C107 N14 C106 C95 -160.9(3) . . . . ?
C108 N14 C106 C95 73.1(4) . . . . ?
Ni4 N14 C106 C95 -41.9(4) . . . . ?
N13 C95 C106 N14 17.6(5) . . . . ?
C94 C95 C106 N14 -162.1(4) . . . . ?
C108 N14 C107 C96 -77.1(4) . . . . ?
C106 N14 C107 C96 157.0(3) . . . . ?
Ni4 N14 C107 C96 39.8(3) . . . . ?
N15 C96 C107 N14 -45.7(4) . . . . ?
C97 C96 C107 N14 134.0(4) . . . . ?
C107 N14 C108 C105 84.5(4) . . . . ?
C106 N14 C108 C105 -148.8(3) . . . . ?
Ni4 N14 C108 C105 -34.0(4) . . . . ?
N16 C105 C108 N14 41.0(5) . . . . ?
C104 C105 C108 N14 -140.0(4) . . . . ?
Ni4 O11 C112 O12 172.4(3) . . . . ?
Ni4 O11 C112 C113 -8.6(4) . . . . ?
Ni4 O10 C113 C114 -105.7(3) . . . . ?
Ni4 O10 C113 C112 20.3(4) . . . . ?
O12 C112 C113 O10 171.1(3) . . . . ?
O11 C112 C113 O10 -7.9(5) . . . . ?
O12 C112 C113 C114 -66.4(5) . . . . ?
O11 C112 C113 C114 114.6(4) . . . . ?
O10 C113 C114 C115 134.1(4) . . . . ?
C112 C113 C114 C115 12.9(6) . . . . ?
O10 C113 C114 C119 -46.6(5) . . . . ?
C112 C113 C114 C119 -167.8(4) . . . . ?
C119 C114 C115 C116 1.0(7) . . . . ?
C113 C114 C115 C116 -179.7(5) . . . . ?
C114 C115 C116 C117 -1.4(9) . . . . ?
C115 C116 C117 C118 0.8(9) . . . . ?
C116 C117 C118 C119 0.1(8) . . . . ?
C115 C114 C119 C118 -0.1(7) . . . . ?
C113 C114 C119 C118 -179.5(4) . . . . ?
C117 C118 C119 C114 -0.5(7) . . . . ?
C126 B1 C120 C125 -94.6(5) . . . . ?
C138 B1 C120 C125 145.0(4) . . . . ?
C132 B1 C120 C125 24.0(5) . . . . ?
C126 B1 C120 C121 80.9(5) . . . . ?
C138 B1 C120 C121 -39.5(5) . . . . ?
C132 B1 C120 C121 -160.4(4) . . . . ?
C125 C120 C121 C122 0.2(6) . . . . ?
B1 C120 C121 C122 -175.7(4) . . . . ?
C120 C121 C122 C123 -0.3(7) . . . . ?
C121 C122 C123 C124 0.8(7) . . . . ?
C122 C123 C124 C125 -1.3(6) . . . . ?
C121 C120 C125 C124 -0.7(6) . . . . ?
B1 C120 C125 C124 175.1(4) . . . . ?
C123 C124 C125 C120 1.3(6) . . . . ?
C138 B1 C126 C127 110.3(5) . . . . ?
C120 B1 C126 C127 -8.8(6) . . . . ?
C132 B1 C126 C127 -126.9(4) . . . . ?
C138 B1 C126 C131 -71.3(5) . . . . ?
C120 B1 C126 C131 169.6(4) . . . . ?
C132 B1 C126 C131 51.5(5) . . . . ?
C131 C126 C127 C128 -2.1(7) . . . . ?
B1 C126 C127 C128 176.4(5) . . . . ?
C126 C127 C128 C129 2.2(9) . . . . ?
C127 C128 C129 C130 -0.7(9) . . . . ?
C128 C129 C130 C131 -0.7(8) . . . . ?
C129 C130 C131 C126 0.7(8) . . . . ?
C127 C126 C131 C130 0.6(6) . . . . ?
B1 C126 C131 C130 -177.9(4) . . . . ?
C126 B1 C132 C133 15.8(5) . . . . ?
C138 B1 C132 C133 138.3(4) . . . . ?
C120 B1 C132 C133 -102.5(4) . . . . ?
C126 B1 C132 C137 -165.6(4) . . . . ?
C138 B1 C132 C137 -43.2(5) . . . . ?
C120 B1 C132 C137 76.1(5) . . . . ?
C137 C132 C133 C134 1.6(6) . . . . ?
B1 C132 C133 C134 -179.8(4) . . . . ?
C132 C133 C134 C135 0.0(7) . . . . ?
C133 C134 C135 C136 -1.7(7) . . . . ?
C134 C135 C136 C137 1.7(7) . . . . ?
C135 C136 C137 C132 0.0(7) . . . . ?
C133 C132 C137 C136 -1.6(6) . . . . ?
B1 C132 C137 C136 179.7(4) . . . . ?
C126 B1 C138 C139 -161.1(4) . . . . ?
C120 B1 C138 C139 -41.9(5) . . . . ?
C132 B1 C138 C139 77.2(5) . . . . ?
C126 B1 C138 C143 18.3(5) . . . . ?
C120 B1 C138 C143 137.5(4) . . . . ?
C132 B1 C138 C143 -103.4(4) . . . . ?
C143 C138 C139 C140 0.3(6) . . . . ?
B1 C138 C139 C140 179.7(4) . . . . ?
C138 C139 C140 C141 -0.1(7) . . . . ?
C139 C140 C141 C142 -0.1(7) . . . . ?
C140 C141 C142 C143 0.0(7) . . . . ?
C141 C142 C143 C138 0.3(7) . . . . ?
C139 C138 C143 C142 -0.4(6) . . . . ?
B1 C138 C143 C142 -179.8(4) . . . . ?
C162 B2 C144 C149 -134.3(4) . . . . ?
C156 B2 C144 C149 104.2(5) . . . . ?
C150 B2 C144 C149 -14.8(6) . . . . ?
C162 B2 C144 C145 45.7(6) . . . . ?
C156 B2 C144 C145 -75.9(5) . . . . ?
C150 B2 C144 C145 165.1(4) . . . . ?
C149 C144 C145 C146 1.3(8) . . . . ?
B2 C144 C145 C146 -178.6(5) . . . . ?
C144 C145 C146 C147 -0.3(10) . . . . ?
C145 C146 C147 C148 -1.0(10) . . . . ?
C146 C147 C148 C149 1.0(10) . . . . ?
C147 C148 C149 C144 0.1(9) . . . . ?
C145 C144 C149 C148 -1.2(7) . . . . ?
B2 C144 C149 C148 178.7(5) . . . . ?
C144 B2 C150 C151 -106.5(4) . . . . ?
C162 B2 C150 C151 13.8(5) . . . . ?
C156 B2 C150 C151 133.1(4) . . . . ?
C144 B2 C150 C155 73.4(5) . . . . ?
C162 B2 C150 C155 -166.3(4) . . . . ?
C156 B2 C150 C155 -46.9(5) . . . . ?
C155 C150 C151 C152 -0.5(6) . . . . ?
B2 C150 C151 C152 179.4(4) . . . . ?
C150 C151 C152 C153 -0.7(6) . . . . ?
C151 C152 C153 C154 1.2(6) . . . . ?
C152 C153 C154 C155 -0.6(7) . . . . ?
C153 C154 C155 C150 -0.6(7) . . . . ?
C151 C150 C155 C154 1.2(6) . . . . ?
B2 C150 C155 C154 -178.8(4) . . . . ?
C144 B2 C156 C161 23.3(6) . . . . ?
C162 B2 C156 C161 -98.2(5) . . . . ?
C150 B2 C156 C161 143.4(4) . . . . ?
C144 B2 C156 C157 -157.7(4) . . . . ?
C162 B2 C156 C157 80.9(5) . . . . ?
C150 B2 C156 C157 -37.5(5) . . . . ?
C161 C156 C157 C158 -0.6(6) . . . . ?
B2 C156 C157 C158 -179.7(4) . . . . ?
C156 C157 C158 C159 -1.1(7) . . . . ?
C157 C158 C159 C160 1.2(7) . . . . ?
C158 C159 C160 C161 0.5(7) . . . . ?
C159 C160 C161 C156 -2.3(7) . . . . ?
C157 C156 C161 C160 2.3(6) . . . . ?
B2 C156 C161 C160 -178.6(4) . . . . ?
C144 B2 C162 C163 -157.7(4) . . . . ?
C156 B2 C162 C163 -36.1(5) . . . . ?
C150 B2 C162 C163 82.0(5) . . . . ?
C144 B2 C162 C167 26.6(5) . . . . ?
C156 B2 C162 C167 148.2(4) . . . . ?
C150 B2 C162 C167 -93.7(5) . . . . ?
C167 C162 C163 C164 -1.2(7) . . . . ?
B2 C162 C163 C164 -177.3(4) . . . . ?
C162 C163 C164 C165 -0.2(8) . . . . ?
C163 C164 C165 C166 1.5(8) . . . . ?
C164 C165 C166 C167 -1.3(7) . . . . ?
C165 C166 C167 C162 -0.3(7) . . . . ?
C163 C162 C167 C166 1.5(6) . . . . ?
B2 C162 C167 C166 177.5(4) . . . . ?
C180 B3 C168 C173 140.0(4) . . . . ?
C186 B3 C168 C173 20.6(5) . . . . ?
C174 B3 C168 C173 -99.5(4) . . . . ?
C180 B3 C168 C169 -43.0(5) . . . . ?
C186 B3 C168 C169 -162.4(4) . . . . ?
C174 B3 C168 C169 77.5(5) . . . . ?
C173 C168 C169 C170 0.6(6) . . . . ?
B3 C168 C169 C170 -176.7(4) . . . . ?
C168 C169 C170 C171 -2.0(7) . . . . ?
C169 C170 C171 C172 2.2(7) . . . . ?
C170 C171 C172 C173 -1.2(7) . . . . ?
C169 C168 C173 C172 0.5(6) . . . . ?
B3 C168 C173 C172 177.6(4) . . . . ?
C171 C172 C173 C168 -0.1(6) . . . . ?
C180 B3 C174 C179 -38.5(5) . . . . ?
C168 B3 C174 C179 -157.5(4) . . . . ?
C186 B3 C174 C179 79.2(5) . . . . ?
C180 B3 C174 C175 144.2(4) . . . . ?
C168 B3 C174 C175 25.2(5) . . . . ?
C186 B3 C174 C175 -98.1(4) . . . . ?
C179 C174 C175 C176 -0.3(6) . . . . ?
B3 C174 C175 C176 177.2(4) . . . . ?
C174 C175 C176 C177 -0.4(6) . . . . ?
C175 C176 C177 C178 0.3(7) . . . . ?
C176 C177 C178 C179 0.4(7) . . . . ?
C177 C178 C179 C174 -1.2(7) . . . . ?
C175 C174 C179 C178 1.1(6) . . . . ?
B3 C174 C179 C178 -176.4(4) . . . . ?
C168 B3 C180 C185 -91.5(5) . . . . ?
C186 B3 C180 C185 31.8(5) . . . . ?
C174 B3 C180 C185 150.3(4) . . . . ?
C168 B3 C180 C181 86.6(5) . . . . ?
C186 B3 C180 C181 -150.1(4) . . . . ?
C174 B3 C180 C181 -31.6(5) . . . . ?
C185 C180 C181 C182 -0.4(6) . . . . ?
B3 C180 C181 C182 -178.6(4) . . . . ?
C180 C181 C182 C183 -0.5(7) . . . . ?
C181 C182 C183 C184 1.8(7) . . . . ?
C182 C183 C184 C185 -2.2(7) . . . . ?
C183 C184 C185 C180 1.3(7) . . . . ?
C181 C180 C185 C184 0.1(6) . . . . ?
B3 C180 C185 C184 178.3(4) . . . . ?
C180 B3 C186 C187 88.8(4) . . . . ?
C168 B3 C186 C187 -150.9(4) . . . . ?
C174 B3 C186 C187 -31.4(5) . . . . ?
C180 B3 C186 C191 -83.7(5) . . . . ?
C168 B3 C186 C191 36.6(6) . . . . ?
C174 B3 C186 C191 156.1(4) . . . . ?
C191 C186 C187 C188 0.1(6) . . . . ?
B3 C186 C187 C188 -173.0(4) . . . . ?
C186 C187 C188 C189 -0.8(7) . . . . ?
C187 C188 C189 C190 0.5(7) . . . . ?
C188 C189 C190 C191 0.3(7) . . . . ?
C189 C190 C191 C186 -1.0(7) . . . . ?
C187 C186 C191 C190 0.8(6) . . . . ?
B3 C186 C191 C190 173.8(4) . . . . ?
C210 B4 C192 C193 -5.0(5) . . . . ?
C198 B4 C192 C193 -123.5(4) . . . . ?
C204 B4 C192 C193 113.1(4) . . . . ?
C210 B4 C192 C197 178.2(3) . . . . ?
C198 B4 C192 C197 59.7(5) . . . . ?
C204 B4 C192 C197 -63.7(5) . . . . ?
C197 C192 C193 C194 -0.1(6) . . . . ?
B4 C192 C193 C194 -177.0(4) . . . . ?
C192 C193 C194 C195 -0.2(6) . . . . ?
C193 C194 C195 C196 0.2(6) . . . . ?
C194 C195 C196 C197 0.1(6) . . . . ?
C195 C196 C197 C192 -0.4(6) . . . . ?
C193 C192 C197 C196 0.4(6) . . . . ?
B4 C192 C197 C196 177.5(4) . . . . ?
C210 B4 C198 C199 -126.7(4) . . . . ?
C204 B4 C198 C199 112.4(4) . . . . ?
C192 B4 C198 C199 -8.7(5) . . . . ?
C210 B4 C198 C203 52.3(5) . . . . ?
C204 B4 C198 C203 -68.5(5) . . . . ?
C192 B4 C198 C203 170.3(3) . . . . ?
C203 C198 C199 C200 -0.6(6) . . . . ?
B4 C198 C199 C200 178.5(4) . . . . ?
C198 C199 C200 C201 1.3(6) . . . . ?
C199 C200 C201 C202 -1.4(6) . . . . ?
C200 C201 C202 C203 0.8(6) . . . . ?
C201 C202 C203 C198 -0.1(7) . . . . ?
C199 C198 C203 C202 0.0(6) . . . . ?
B4 C198 C203 C202 -179.2(4) . . . . ?
C210 B4 C204 C205 78.6(5) . . . . ?
C198 B4 C204 C205 -161.6(4) . . . . ?
C192 B4 C204 C205 -37.8(5) . . . . ?
C210 B4 C204 C209 -99.0(4) . . . . ?
C198 B4 C204 C209 20.8(5) . . . . ?
C192 B4 C204 C209 144.6(4) . . . . ?
C209 C204 C205 C206 1.7(6) . . . . ?
B4 C204 C205 C206 -176.1(4) . . . . ?
C204 C205 C206 C207 -1.5(7) . . . . ?
C205 C206 C207 C208 0.6(7) . . . . ?
C206 C207 C208 C209 0.0(6) . . . . ?
C207 C208 C209 C204 0.3(6) . . . . ?
C205 C204 C209 C208 -1.1(6) . . . . ?
B4 C204 C209 C208 176.6(4) . . . . ?
C198 B4 C210 C215 49.9(5) . . . . ?
C204 B4 C210 C215 171.8(3) . . . . ?
C192 B4 C210 C215 -71.4(4) . . . . ?
C198 B4 C210 C211 -138.4(4) . . . . ?
C204 B4 C210 C211 -16.4(6) . . . . ?
C192 B4 C210 C211 100.3(4) . . . . ?
C215 C210 C211 C212 0.0(6) . . . . ?
B4 C210 C211 C212 -171.9(4) . . . . ?
C210 C211 C212 C213 0.9(7) . . . . ?
C211 C212 C213 C214 -2.5(7) . . . . ?
C212 C213 C214 C215 3.1(6) . . . . ?
C211 C210 C215 C214 0.7(5) . . . . ?
B4 C210 C215 C214 173.3(3) . . . . ?
C213 C214 C215 C210 -2.3(6) . . . . ?
