#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:04:07 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179912 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/07/7020700.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_7020700
loop_
_publ_author_name
'Bernardi, Alessandro'
'Ciabatti, Iacopo'
'Femoni, Cristina'
'Iapalucci, Maria Carmela'
'Longoni, Giuliano'
'Zacchini, Stefano'
_publ_section_title
;
 Ni-Cu tetracarbide carbonyls with vacant Ni(CO) fragments as borderline
 compounds between molecular and quasi-molecular clusters.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              407
_journal_page_last               421
_journal_paper_doi               10.1039/c2dt31719b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C76 H90 Cu2 N6 Ni30 O40'
_chemical_formula_weight         3615.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.0070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3288(9)
_cell_length_b                   29.4515(19)
_cell_length_c                   14.8440(9)
_cell_measurement_reflns_used    8964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.4455
_cell_measurement_theta_min      2.626
_cell_volume                     5530.6(6)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52402
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    5.417
_exptl_absorpt_correction_T_max  0.5625
_exptl_absorpt_correction_T_min  0.3820
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Data were corrected for Lorentz polarisation and absorption
effects (empirical absorption correction SADABS)
R(int) = 0.0856 (selected reflections only, before parameter refinement)
R(int) = 0.0325 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3612
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.060
_refine_diff_density_min         -2.592
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9751
_refine_ls_number_restraints     839
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0863P)²+98.3419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2126
_reflns_number_gt                6675
_reflns_number_total             9751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31719b.txt
_cod_data_source_block           ni30cutma4acet_p21n
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7020700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61376(15) 0.13166(7) 0.68153(17) 0.0665(6) Uani 1 1 d . . .
Ni1 Ni 0.54992(13) 0.06902(6) 0.76402(13) 0.0493(4) Uani 1 1 d U . .
Ni2 Ni 0.71898(13) 0.05461(7) 0.74892(13) 0.0559(5) Uani 1 1 d U . .
Ni3 Ni 0.40442(13) 0.11410(6) 0.59802(14) 0.0494(4) Uani 1 1 d U . .
Ni4 Ni 0.38832(11) 0.03102(5) 0.61307(11) 0.0342(3) Uani 1 1 d U . .
Ni5 Ni 0.54420(11) 0.06326(5) 0.58270(11) 0.0353(3) Uani 1 1 d U . .
Ni6 Ni 0.35971(12) 0.06663(5) 0.44726(12) 0.0378(3) Uani 1 1 d U . .
Ni7 Ni 0.68324(11) 0.01453(5) 0.56566(11) 0.0358(3) Uani 1 1 d U . .
Ni8 Ni 0.48880(14) 0.13308(6) 0.47873(16) 0.0549(4) Uani 1 1 d U . .
Ni9 Ni 0.68919(13) 0.09916(6) 0.55944(15) 0.0507(4) Uani 1 1 d U . .
Ni10 Ni 0.59072(17) 0.13199(7) 0.38082(19) 0.0684(5) Uani 1 1 d U . .
Ni11 Ni 0.62892(12) 0.05065(6) 0.38836(12) 0.0391(3) Uani 1 1 d U . .
Ni12 Ni 0.42925(13) 0.08733(6) 0.31068(13) 0.0489(4) Uani 1 1 d U . .
Ni13 Ni 0.48752(11) 0.01851(5) 0.42255(10) 0.0316(3) Uani 1 1 d U . .
Ni14 Ni 0.30919(13) 0.02514(7) 0.27369(12) 0.0482(4) Uani 1 1 d U . .
Ni15 Ni 0.45718(12) 0.01338(7) 0.22356(12) 0.0463(4) Uani 1 1 d U . .
C1 C 0.5788(9) 0.0226(4) 0.6869(9) 0.0391(7) Uani 1 1 d U . .
C2 C 0.5485(9) 0.0780(4) 0.4568(9) 0.0410(5) Uani 1 1 d U . .
C3 C 0.4774(12) -0.0299(7) 0.1436(11) 0.073(4) Uani 1 1 d U . .
C4 C 0.4666(14) 0.0586(7) 0.1518(11) 0.078(3) Uani 1 1 d U . .
C5 C 0.4447(14) 0.1432(6) 0.2665(14) 0.0763(14) Uani 1 1 d U . .
C6 C 0.6719(12) 0.0948(5) 0.3296(12) 0.0596(15) Uani 1 1 d U . .
C7 C 0.6478(16) 0.1845(6) 0.3844(19) 0.097(3) Uani 1 1 d U . .
C8 C 0.1841(11) -0.0050(7) 0.1907(10) 0.065(3) Uani 1 1 d U . .
C9 C 0.2751(11) 0.0848(6) 0.2311(11) 0.0643(13) Uani 1 1 d U . .
C10 C 0.2286(9) 0.0370(5) 0.4019(9) 0.0447(18) Uani 1 1 d U . .
C11 C 0.2798(9) -0.0059(5) 0.6126(9) 0.041(2) Uani 1 1 d U . .
C12 C 0.3292(11) 0.1274(5) 0.4541(12) 0.0553(9) Uani 1 1 d U . .
C13 C 0.4949(14) 0.1926(5) 0.4857(15) 0.076(3) Uani 1 1 d U . .
C14 C 0.7607(13) 0.1497(6) 0.5944(15) 0.074(2) Uani 1 1 d U . .
C15 C 0.7980(9) 0.0548(5) 0.6037(10) 0.0491(13) Uani 1 1 d U . .
C16 C 0.8041(12) 0.0981(8) 0.8122(13) 0.089(5) Uani 1 1 d U . .
C17 C 0.5777(13) 0.1165(6) 0.8409(13) 0.076(4) Uani 1 1 d U . .
C18 C 0.3547(10) 0.0790(5) 0.6750(10) 0.0471(11) Uani 1 1 d U . .
C19 C 0.3931(13) 0.1682(5) 0.6428(15) 0.072(3) Uani 1 1 d U . .
O3 O 0.4998(10) -0.0350(4) 0.0774(9) 0.079(3) Uani 1 1 d U . .
O4 O 0.4717(11) 0.0870(5) 0.0990(10) 0.094(4) Uani 1 1 d U . .
O5 O 0.4084(11) 0.1716(4) 0.2051(10) 0.097(3) Uani 1 1 d U . .
O6 O 0.7216(9) 0.1050(4) 0.2900(9) 0.079(3) Uani 1 1 d U . .
O7 O 0.6888(12) 0.2185(5) 0.3858(12) 0.111(4) Uani 1 1 d U . .
O8 O 0.0944(8) 0.0007(4) 0.1356(8) 0.069(2) Uani 1 1 d U . .
O9 O 0.2027(9) 0.1100(4) 0.1845(9) 0.085(3) Uani 1 1 d DU . .
O10 O 0.1406(6) 0.0474(3) 0.3734(7) 0.051(2) Uani 1 1 d U . .
O11 O 0.1964(7) -0.0004(3) 0.6078(7) 0.049(2) Uani 1 1 d U . .
O12 O 0.2547(8) 0.1522(3) 0.4039(8) 0.063(2) Uani 1 1 d U . .
O13 O 0.5079(10) 0.2308(4) 0.4963(10) 0.083(3) Uani 1 1 d U . .
O14 O 0.8062(10) 0.1838(4) 0.6148(11) 0.093(3) Uani 1 1 d U . .
O15 O 0.8902(6) 0.0539(3) 0.6368(7) 0.057(2) Uani 1 1 d DU . .
O16 O 0.8691(11) 0.1247(5) 0.8653(11) 0.105(4) Uani 1 1 d U . .
O17 O 0.5944(11) 0.1456(5) 0.8975(10) 0.101(4) Uani 1 1 d U . .
O18 O 0.3105(7) 0.0862(3) 0.7236(7) 0.055(2) Uani 1 1 d U . .
O19 O 0.3875(10) 0.2029(4) 0.6734(10) 0.091(3) Uani 1 1 d U . .
N1 N 0.6611(14) 0.1906(7) 0.7326(15) 0.114(6) Uani 1 1 d U . .
C101 C 0.704(2) 0.2245(9) 0.750(2) 0.120(6) Uani 1 1 d U . .
C102 C 0.7626(19) 0.2653(8) 0.7564(19) 0.122(6) Uani 1 1 d U . .
H10A H 0.7652 0.2846 0.8114 0.183 Uiso 1 1 calc R . .
H10B H 0.7277 0.2818 0.6916 0.183 Uiso 1 1 calc R . .
H10C H 0.8347 0.2573 0.7708 0.183 Uiso 1 1 calc R . .
N2 N 0.8141(7) 0.0047(5) 0.1298(7) 0.082(5) Uani 1 1 d D . .
C201 C 0.832(2) -0.0020(8) 0.0413(14) 0.074(7) Uiso 0.56(2) 1 d PDU A 1
H20A H 0.8659 -0.0314 0.0468 0.111 Uiso 0.56(2) 1 calc PR A 1
H20B H 0.8775 0.0223 0.0390 0.111 Uiso 0.56(2) 1 calc PRD A 1
H20C H 0.7639 -0.0012 -0.0212 0.111 Uiso 0.56(2) 1 calc PR A 1
C202 C 0.9077(13) -0.0128(9) 0.2187(14) 0.064(6) Uiso 0.56(2) 1 d PDU A 1
H20D H 0.8920 -0.0164 0.2759 0.095 Uiso 0.56(2) 1 calc PR A 1
H20E H 0.9665 0.0085 0.2378 0.095 Uiso 0.56(2) 1 calc PR A 1
H20F H 0.9272 -0.0423 0.2020 0.095 Uiso 0.56(2) 1 calc PR A 1
C203 C 0.730(2) -0.0288(10) 0.111(3) 0.123(13) Uiso 0.56(2) 1 d PDU A 1
H20G H 0.7184 -0.0307 0.1704 0.184 Uiso 0.56(2) 1 calc PR A 1
H20H H 0.7516 -0.0586 0.0974 0.184 Uiso 0.56(2) 1 calc PR A 1
H20I H 0.6646 -0.0193 0.0510 0.184 Uiso 0.56(2) 1 calc PR A 1
C204 C 0.758(2) 0.0441(7) 0.142(3) 0.165(16) Uiso 0.56(2) 1 d PDU A 1
H20J H 0.7449 0.0393 0.2003 0.247 Uiso 0.56(2) 1 calc PR A 1
H20K H 0.6898 0.0478 0.0798 0.247 Uiso 0.56(2) 1 calc PR A 1
H20L H 0.8003 0.0715 0.1526 0.247 Uiso 0.56(2) 1 calc PRD A 1
C2A1 C 0.9026(19) 0.0196(10) 0.2272(13) 0.064(7) Uiso 0.44(2) 1 d PDU A 2
H2A1 H 0.9686 0.0181 0.2228 0.097 Uiso 0.44(2) 1 calc PR A 2
H2A2 H 0.9077 -0.0002 0.2823 0.097 Uiso 0.44(2) 1 calc PR A 2
H2A3 H 0.8903 0.0509 0.2414 0.097 Uiso 0.44(2) 1 calc PRD A 2
C2A2 C 0.792(3) -0.0433(6) 0.135(3) 0.130(13) Uiso 0.44(2) 1 d PDU A 2
H2A4 H 0.8517 -0.0616 0.1410 0.195 Uiso 0.44(2) 1 calc PR A 2
H2A5 H 0.7281 -0.0519 0.0722 0.195 Uiso 0.44(2) 1 calc PR A 2
H2A6 H 0.7803 -0.0487 0.1938 0.195 Uiso 0.44(2) 1 calc PR A 2
C2A3 C 0.725(3) 0.0298(16) 0.128(4) 0.166(16) Uiso 0.44(2) 1 d PDU A 2
H2A7 H 0.7035 0.0154 0.1754 0.249 Uiso 0.44(2) 1 calc PR A 2
H2A8 H 0.6655 0.0296 0.0592 0.249 Uiso 0.44(2) 1 calc PR A 2
H2A9 H 0.7465 0.0613 0.1499 0.249 Uiso 0.44(2) 1 calc PR A 2
C2A4 C 0.8166(17) 0.0213(7) 0.0375(11) 0.067(7) Uiso 0.44(2) 1 d PDU A 2
H2AX H 0.8889 0.0193 0.0469 0.101 Uiso 0.44(2) 1 calc PRD A 2
H2AY H 0.7931 0.0530 0.0253 0.101 Uiso 0.44(2) 1 calc PRD A 2
H2AZ H 0.7695 0.0028 -0.0211 0.101 Uiso 0.44(2) 1 calc PR A 2
N3 N 0.0230(8) 0.1266(4) 0.5074(8) 0.064(3) Uani 1 1 d D . .
C301 C -0.004(3) 0.1453(8) 0.4067(12) 0.089(6) Uiso 0.475(14) 1 d PDU B 1
H30A H -0.0131 0.1783 0.4075 0.133 Uiso 0.475(14) 1 calc PR B 1
H30B H -0.0701 0.1316 0.3555 0.133 Uiso 0.475(14) 1 calc PR B 1
H30C H 0.0528 0.1386 0.3897 0.133 Uiso 0.475(14) 1 calc PR B 1
C302 C -0.051(2) 0.1500(11) 0.535(3) 0.086(6) Uiso 0.475(14) 1 d PDU B 1
H30D H -0.0567 0.1820 0.5146 0.129 Uiso 0.475(14) 1 calc PR B 1
H30E H -0.0245 0.1481 0.6088 0.129 Uiso 0.475(14) 1 calc PR B 1
H30F H -0.1205 0.1356 0.4997 0.129 Uiso 0.475(14) 1 calc PR B 1
C303 C 0.1257(17) 0.1500(11) 0.566(3) 0.094(6) Uiso 0.475(14) 1 d PDU B 1
H30G H 0.1168 0.1825 0.5504 0.142 Uiso 0.475(14) 1 calc PR B 1
H30H H 0.1773 0.1374 0.5468 0.142 Uiso 0.475(14) 1 calc PR B 1
H30I H 0.1509 0.1454 0.6391 0.142 Uiso 0.475(14) 1 calc PR B 1
C304 C 0.050(3) 0.0793(6) 0.537(3) 0.072(7) Uiso 0.475(14) 1 d PDU B 1
H30J H 0.1030 0.0692 0.5170 0.108 Uiso 0.475(14) 1 calc PR B 1
H30K H -0.0135 0.0605 0.5025 0.108 Uiso 0.475(14) 1 calc PR B 1
H30L H 0.0788 0.0763 0.6110 0.108 Uiso 0.475(14) 1 calc PR B 1
C3A1 C 0.050(3) 0.1351(11) 0.6138(12) 0.093(6) Uiso 0.525(14) 1 d PDU B 2
H3A1 H -0.0057 0.1225 0.6275 0.140 Uiso 0.525(14) 1 calc PR B 2
H3A2 H 0.0555 0.1678 0.6266 0.140 Uiso 0.525(14) 1 calc PR B 2
H3A3 H 0.1174 0.1205 0.6586 0.140 Uiso 0.525(14) 1 calc PR B 2
C3A2 C 0.103(2) 0.1455(11) 0.483(3) 0.090(6) Uiso 0.525(14) 1 d PDU B 2
H3A4 H 0.0796 0.1419 0.4101 0.135 Uiso 0.525(14) 1 calc PRD B 2
H3A5 H 0.1699 0.1293 0.5223 0.135 Uiso 0.525(14) 1 calc PR B 2
H3A6 H 0.1130 0.1778 0.5012 0.135 Uiso 0.525(14) 1 calc PR B 2
C3A3 C -0.0797(15) 0.1491(10) 0.451(2) 0.087(6) Uiso 0.525(14) 1 d PDU B 2
H3A7 H -0.1303 0.1360 0.4705 0.131 Uiso 0.525(14) 1 calc PR B 2
H3A8 H -0.1055 0.1448 0.3774 0.131 Uiso 0.525(14) 1 calc PR B 2
H3A9 H -0.0718 0.1817 0.4665 0.131 Uiso 0.525(14) 1 calc PR B 2
C3A4 C -0.007(2) 0.0791(6) 0.473(2) 0.074(7) Uiso 0.525(14) 1 d PDU B 2
H3AX H -0.0603 0.0688 0.4923 0.111 Uiso 0.525(14) 1 calc PR B 2
H3AY H 0.0558 0.0596 0.5063 0.111 Uiso 0.525(14) 1 calc PR B 2
H3AZ H -0.0356 0.0774 0.3992 0.111 Uiso 0.525(14) 1 calc PR B 2
O501 O -0.006(3) 0.2538(12) 0.468(3) 0.34(2) Uiso 1 1 d D . .
C502 C -0.014(2) 0.2907(11) 0.501(2) 0.218(11) Uiso 1 1 d DU . .
C503 C -0.114(2) 0.3154(12) 0.429(3) 0.219(12) Uiso 1 1 d DU . .
H50A H -0.1602 0.2948 0.3749 0.329 Uiso 1 1 calc R . .
H50B H -0.0960 0.3416 0.3997 0.329 Uiso 1 1 calc R . .
H50C H -0.1503 0.3259 0.4674 0.329 Uiso 1 1 calc R . .
C504 C 0.084(2) 0.2996(12) 0.601(2) 0.218(12) Uiso 1 1 d DU . .
H50D H 0.1270 0.2720 0.6236 0.328 Uiso 1 1 calc R . .
H50E H 0.0628 0.3084 0.6529 0.328 Uiso 1 1 calc R . .
H50F H 0.1250 0.3242 0.5925 0.328 Uiso 1 1 calc R . .
O601 O 0.123(3) 0.1419(9) 0.8460(13) 0.314(18) Uiso 1 1 d D . .
C602 C 0.095(2) 0.1720(9) 0.884(2) 0.304(17) Uiso 1 1 d DU . .
C603 C 0.013(3) 0.2029(13) 0.806(3) 0.305(17) Uiso 1 1 d DU . .
H60A H 0.0024 0.1947 0.7374 0.458 Uiso 1 1 calc R . .
H60B H 0.0378 0.2344 0.8205 0.458 Uiso 1 1 calc R . .
H60C H -0.0533 0.1997 0.8084 0.458 Uiso 1 1 calc R . .
C604 C 0.152(4) 0.1702(15) 0.998(2) 0.303(17) Uiso 1 1 d DU . .
H60D H 0.2021 0.1447 1.0206 0.454 Uiso 1 1 calc R . .
H60E H 0.1009 0.1661 1.0237 0.454 Uiso 1 1 calc R . .
H60F H 0.1911 0.1986 1.0251 0.454 Uiso 1 1 calc R . .
O401 O 1.002(3) 0.1816(11) 0.162(3) 0.37(2) Uiso 1 1 d D . .
C402 C 0.940(3) 0.1515(10) 0.150(2) 0.39(2) Uiso 1 1 d DU . .
C403 C 0.9951(13) 0.1063(8) 0.178(2) 0.40(2) Uiso 1 1 d DU . .
H40A H 1.0546 0.1066 0.1627 0.594 Uiso 1 1 calc R . .
H40B H 0.9453 0.0823 0.1383 0.594 Uiso 1 1 calc RD . .
H40C H 1.0213 0.1006 0.2509 0.594 Uiso 1 1 calc RD . .
C404 C 0.829(3) 0.1680(18) 0.115(4) 0.39(2) Uiso 1 1 d DU . .
H40D H 0.8145 0.1938 0.0687 0.591 Uiso 1 1 calc R . .
H40E H 0.8204 0.1775 0.1740 0.591 Uiso 1 1 calc R . .
H40F H 0.7789 0.1434 0.0791 0.591 Uiso 1 1 calc RD . .
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'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 Ni5 168.2(7) . .
N1 Cu1 Ni1 127.0(7) . .
Ni5 Cu1 Ni1 63.84(7) . .
N1 Cu1 Ni2 127.1(6) . .
Ni5 Cu1 Ni2 60.91(7) . .
Ni1 Cu1 Ni2 58.60(7) . .
N1 Cu1 Ni8 111.1(7) . .
Ni5 Cu1 Ni8 57.60(7) . .
Ni1 Cu1 Ni8 109.97(8) . .
Ni2 Cu1 Ni8 113.50(8) . .
N1 Cu1 Ni9 114.6(6) . .
Ni5 Cu1 Ni9 58.30(6) . .
Ni1 Cu1 Ni9 113.97(9) . .
Ni2 Cu1 Ni9 67.11(7) . .
Ni8 Cu1 Ni9 61.09(7) . .
N1 Cu1 Ni3 118.1(5) . .
Ni5 Cu1 Ni3 60.62(6) . .
Ni1 Cu1 Ni3 61.41(7) . .
Ni2 Cu1 Ni3 108.77(8) . .
Ni8 Cu1 Ni3 58.45(7) . .
Ni9 Cu1 Ni3 109.51(8) . .
C17 Ni1 C1 155.3(6) . .
C17 Ni1 C3 94.2(8) . 3_656
C1 Ni1 C3 99.5(6) . 3_656
C17 Ni1 Ni15 139.4(7) . 3_656
C1 Ni1 Ni15 51.2(4) . 3_656
C3 Ni1 Ni15 48.3(5) 3_656 3_656
C17 Ni1 C18 96.2(6) . .
C1 Ni1 C18 105.5(5) . .
C3 Ni1 C18 84.1(5) 3_656 .
Ni15 Ni1 C18 94.7(3) 3_656 .
C17 Ni1 Ni2 104.9(5) . .
C1 Ni1 Ni2 50.5(3) . .
C3 Ni1 Ni2 117.9(4) 3_656 .
Ni15 Ni1 Ni2 85.23(8) 3_656 .
C18 Ni1 Ni2 147.5(3) . .
C17 Ni1 Ni4 138.8(6) . .
C1 Ni1 Ni4 62.6(3) . .
C3 Ni1 Ni4 87.7(5) 3_656 .
Ni15 Ni1 Ni4 65.49(7) 3_656 .
C18 Ni1 Ni4 43.0(3) . .
Ni2 Ni1 Ni4 110.37(8) . .
C17 Ni1 Cu1 73.4(6) . .
C1 Ni1 Cu1 90.2(4) . .
C3 Ni1 Cu1 166.2(5) 3_656 .
Ni15 Ni1 Cu1 140.90(9) 3_656 .
C18 Ni1 Cu1 102.8(3) . .
Ni2 Ni1 Cu1 61.50(7) . .
Ni4 Ni1 Cu1 105.47(8) . .
C17 Ni1 Ni5 127.4(6) . .
C1 Ni1 Ni5 43.5(4) . .
C3 Ni1 Ni5 138.3(5) 3_656 .
Ni15 Ni1 Ni5 91.74(7) 3_656 .
C18 Ni1 Ni5 88.7(3) . .
Ni2 Ni1 Ni5 58.91(6) . .
Ni4 Ni1 Ni5 60.57(6) . .
Cu1 Ni1 Ni5 54.58(6) . .
C17 Ni1 Ni3 92.5(7) . .
C1 Ni1 Ni3 95.4(3) . .
C3 Ni1 Ni3 126.9(4) 3_656 .
Ni15 Ni1 Ni3 120.94(8) 3_656 .
C18 Ni1 Ni3 42.8(3) . .
Ni2 Ni1 Ni3 110.82(8) . .
Ni4 Ni1 Ni3 55.55(6) . .
Cu1 Ni1 Ni3 61.07(7) . .
Ni5 Ni1 Ni3 57.76(6) . .
C16 Ni2 C8 98.0(9) . 3_656
C16 Ni2 C1 154.7(7) . .
C8 Ni2 C1 101.8(6) 3_656 .
C16 Ni2 Ni14 147.7(7) . 3_656
C8 Ni2 Ni14 49.7(5) 3_656 3_656
C1 Ni2 Ni14 53.5(4) . 3_656
C16 Ni2 Ni1 106.7(6) . .
C8 Ni2 Ni1 126.0(4) 3_656 .
C1 Ni2 Ni1 48.5(3) . .
Ni14 Ni2 Ni1 94.06(8) 3_656 .
C16 Ni2 Ni5 125.0(8) . .
C8 Ni2 Ni5 133.4(5) 3_656 .
C1 Ni2 Ni5 45.1(3) . .
Ni14 Ni2 Ni5 86.46(8) 3_656 .
Ni1 Ni2 Ni5 62.26(6) . .
C16 Ni2 Cu1 72.5(7) . .
C8 Ni2 Cu1 170.4(5) 3_656 .
C1 Ni2 Cu1 87.7(4) . .
Ni14 Ni2 Cu1 139.81(9) 3_656 .
Ni1 Ni2 Cu1 59.90(7) . .
Ni5 Ni2 Cu1 55.08(7) . .
C16 Ni2 Ni7 127.6(6) . .
C8 Ni2 Ni7 84.0(4) 3_656 .
C1 Ni2 Ni7 70.6(3) . .
Ni14 Ni2 Ni7 60.16(6) 3_656 .
Ni1 Ni2 Ni7 114.00(7) . .
Ni5 Ni2 Ni7 56.99(5) . .
Cu1 Ni2 Ni7 100.57(8) . .
C16 Ni2 Ni9 86.4(7) . .
C8 Ni2 Ni9 122.2(4) 3_656 .
C1 Ni2 Ni9 96.1(3) . .
Ni14 Ni2 Ni9 111.45(8) 3_656 .
Ni1 Ni2 Ni9 106.83(8) . .
Ni5 Ni2 Ni9 53.22(6) . .
Cu1 Ni2 Ni9 57.06(7) . .
Ni7 Ni2 Ni9 51.57(6) . .
C19 Ni3 C18 97.9(7) . .
C19 Ni3 C12 97.6(8) . .
C18 Ni3 C12 127.0(6) . .
C19 Ni3 Ni6 145.8(7) . .
C18 Ni3 Ni6 103.1(4) . .
C12 Ni3 Ni6 48.3(4) . .
C19 Ni3 Ni4 146.1(6) . .
C18 Ni3 Ni4 48.3(4) . .
C12 Ni3 Ni4 105.8(4) . .
Ni6 Ni3 Ni4 61.59(6) . .
C19 Ni3 Ni5 140.0(5) . .
C18 Ni3 Ni5 105.1(4) . .
C12 Ni3 Ni5 94.2(4) . .
Ni6 Ni3 Ni5 58.21(6) . .
Ni4 Ni3 Ni5 63.02(6) . .
C19 Ni3 Ni8 102.4(5) . .
C18 Ni3 Ni8 159.4(4) . .
C12 Ni3 Ni8 53.5(4) . .
Ni6 Ni3 Ni8 60.86(7) . .
Ni4 Ni3 Ni8 111.23(8) . .
Ni5 Ni3 Ni8 56.36(6) . .
C19 Ni3 Cu1 86.2(5) . .
C18 Ni3 Cu1 118.3(4) . .
C12 Ni3 Cu1 113.1(4) . .
Ni6 Ni3 Cu1 106.58(7) . .
Ni4 Ni3 Cu1 106.12(8) . .
Ni5 Ni3 Cu1 54.18(6) . .
Ni8 Ni3 Cu1 60.42(7) . .
C19 Ni3 Ni1 105.5(6) . .
C18 Ni3 Ni1 62.3(4) . .
C12 Ni3 Ni1 153.8(4) . .
Ni6 Ni3 Ni1 108.04(8) . .
Ni4 Ni3 Ni1 59.94(6) . .
Ni5 Ni3 Ni1 60.10(6) . .
Ni8 Ni3 Ni1 108.38(8) . .
Cu1 Ni3 Ni1 57.52(7) . .
C18 Ni4 C11 92.0(6) . .
C18 Ni4 Ni11 135.1(4) . 3_656
C11 Ni4 Ni11 49.4(4) . 3_656
C18 Ni4 C1 110.5(5) . .
C11 Ni4 C1 133.6(5) . .
Ni11 Ni4 C1 89.5(3) 3_656 .
C18 Ni4 Ni3 49.7(4) . .
C11 Ni4 Ni3 132.6(4) . .
Ni11 Ni4 Ni3 174.54(8) 3_656 .
C1 Ni4 Ni3 90.5(3) . .
C18 Ni4 Ni6 101.8(4) . .
C11 Ni4 Ni6 118.5(4) . .
Ni11 Ni4 Ni6 115.82(8) 3_656 .
C1 Ni4 Ni6 96.7(3) . .
Ni3 Ni4 Ni6 58.76(6) . .
C18 Ni4 Ni13 154.7(4) . 3_656
C11 Ni4 Ni13 108.9(4) . 3_656
Ni11 Ni4 Ni13 60.37(6) 3_656 3_656
C1 Ni4 Ni13 44.5(3) . 3_656
Ni3 Ni4 Ni13 116.37(7) . 3_656
Ni6 Ni4 Ni13 81.07(6) . 3_656
C18 Ni4 Ni1 65.3(4) . .
C11 Ni4 Ni1 130.3(4) . .
Ni11 Ni4 Ni1 118.81(8) 3_656 .
C1 Ni4 Ni1 45.4(3) . .
Ni3 Ni4 Ni1 64.51(7) . .
Ni6 Ni4 Ni1 109.41(8) . .
Ni13 Ni4 Ni1 89.95(7) 3_656 .
C18 Ni4 Ni5 104.2(4) . .
C11 Ni4 Ni5 163.7(4) . .
Ni11 Ni4 Ni5 116.45(7) 3_656 .
C1 Ni4 Ni5 42.0(3) . .
Ni3 Ni4 Ni5 60.65(6) . .
Ni6 Ni4 Ni5 56.64(5) . .
Ni13 Ni4 Ni5 56.11(5) 3_656 .
Ni1 Ni4 Ni5 60.81(6) . .
C18 Ni4 Ni7 142.2(4) . 3_656
C11 Ni4 Ni7 77.3(4) . 3_656
Ni11 Ni4 Ni7 60.55(6) 3_656 3_656
C1 Ni4 Ni7 102.7(3) . 3_656
Ni3 Ni4 Ni7 114.16(7) . 3_656
Ni6 Ni4 Ni7 55.77(6) . 3_656
Ni13 Ni4 Ni7 59.46(5) 3_656 3_656
Ni1 Ni4 Ni7 146.26(7) . 3_656
Ni5 Ni4 Ni7 88.42(6) . 3_656
C18 Ni4 Ni15 102.4(4) . 3_656
C11 Ni4 Ni15 92.9(4) . 3_656
Ni11 Ni4 Ni15 64.40(6) 3_656 3_656
C1 Ni4 Ni15 43.9(3) . 3_656
Ni3 Ni4 Ni15 118.83(8) . 3_656
Ni6 Ni4 Ni15 139.26(7) . 3_656
Ni13 Ni4 Ni15 63.57(6) 3_656 3_656
Ni1 Ni4 Ni15 54.41(7) . 3_656
Ni5 Ni4 Ni15 85.76(6) . 3_656
Ni7 Ni4 Ni15 114.15(7) 3_656 3_656
C1 Ni5 C2 147.0(5) . .
C1 Ni5 Cu1 99.3(4) . .
C2 Ni5 Cu1 102.0(4) . .
C1 Ni5 Ni13 49.8(4) . 3_656
C2 Ni5 Ni13 106.1(4) . 3_656
Cu1 Ni5 Ni13 149.15(9) . 3_656
C1 Ni5 Ni6 118.5(4) . .
C2 Ni5 Ni6 73.3(4) . .
Cu1 Ni5 Ni6 116.20(9) . .
Ni13 Ni5 Ni6 84.34(7) 3_656 .
C1 Ni5 Ni8 162.4(4) . .
C2 Ni5 Ni8 50.2(4) . .
Cu1 Ni5 Ni8 66.71(8) . .
Ni13 Ni5 Ni8 143.17(9) 3_656 .
Ni6 Ni5 Ni8 63.16(7) . .
C1 Ni5 Ni9 118.8(4) . .
C2 Ni5 Ni9 50.9(4) . .
Cu1 Ni5 Ni9 66.27(7) . .
Ni13 Ni5 Ni9 124.56(8) 3_656 .
Ni6 Ni5 Ni9 120.99(8) . .
Ni8 Ni5 Ni9 66.71(7) . .
C1 Ni5 Ni13 107.3(4) . .
C2 Ni5 Ni13 49.2(4) . .
Cu1 Ni5 Ni13 151.13(9) . .
Ni13 Ni5 Ni13 58.49(6) 3_656 .
Ni6 Ni5 Ni13 59.92(6) . .
Ni8 Ni5 Ni13 88.80(8) . .
Ni9 Ni5 Ni13 90.67(7) . .
C1 Ni5 Ni7 78.6(4) . .
C2 Ni5 Ni7 69.7(4) . .
Cu1 Ni5 Ni7 114.14(8) . .
Ni13 Ni5 Ni7 65.59(6) 3_656 .
Ni6 Ni5 Ni7 121.94(8) . .
Ni8 Ni5 Ni7 116.21(7) . .
Ni9 Ni5 Ni7 59.15(6) . .
Ni13 Ni5 Ni7 62.02(6) . .
C1 Ni5 Ni2 50.9(4) . .
C2 Ni5 Ni2 119.2(4) . .
Cu1 Ni5 Ni2 64.01(8) . .
Ni13 Ni5 Ni2 90.90(8) 3_656 .
Ni6 Ni5 Ni2 167.52(8) . .
Ni8 Ni5 Ni2 124.37(9) . .
Ni9 Ni5 Ni2 71.09(7) . .
Ni13 Ni5 Ni2 126.56(8) . .
Ni7 Ni5 Ni2 65.64(6) . .
C1 Ni5 Ni3 102.5(4) . .
C2 Ni5 Ni3 109.2(4) . .
Cu1 Ni5 Ni3 65.21(7) . .
Ni13 Ni5 Ni3 115.57(7) 3_656 .
Ni6 Ni5 Ni3 58.04(6) . .
Ni8 Ni5 Ni3 62.55(7) . .
Ni9 Ni5 Ni3 119.64(8) . .
Ni13 Ni5 Ni3 117.95(8) . .
Ni7 Ni5 Ni3 178.71(8) . .
Ni2 Ni5 Ni3 114.63(8) . .
C1 Ni5 Ni4 62.5(3) . .
C2 Ni5 Ni4 130.6(4) . .
Cu1 Ni5 Ni4 109.61(7) . .
Ni13 Ni5 Ni4 59.62(5) 3_656 .
Ni6 Ni5 Ni4 59.06(5) . .
Ni8 Ni5 Ni4 110.81(7) . .
Ni9 Ni5 Ni4 175.67(8) . .
Ni13 Ni5 Ni4 92.84(6) . .
Ni7 Ni5 Ni4 124.89(8) . .
Ni2 Ni5 Ni4 108.64(7) . .
Ni3 Ni5 Ni4 56.33(6) . .
C12 Ni6 C10 104.2(6) . .
C12 Ni6 Ni7 152.5(4) . 3_656
C10 Ni6 Ni7 49.4(4) . 3_656
C12 Ni6 Ni3 50.8(5) . .
C10 Ni6 Ni3 112.3(4) . .
Ni7 Ni6 Ni3 125.08(8) 3_656 .
C12 Ni6 Ni5 100.6(5) . .
C10 Ni6 Ni5 141.4(4) . .
Ni7 Ni6 Ni5 99.11(7) 3_656 .
Ni3 Ni6 Ni5 63.74(7) . .
C12 Ni6 Ni13 140.3(4) . .
C10 Ni6 Ni13 111.3(4) . .
Ni7 Ni6 Ni13 66.82(6) 3_656 .
Ni3 Ni6 Ni13 124.51(8) . .
Ni5 Ni6 Ni13 60.79(6) . .
C12 Ni6 Ni4 106.4(5) . .
C10 Ni6 Ni4 80.5(4) . .
Ni7 Ni6 Ni4 65.89(6) 3_656 .
Ni3 Ni6 Ni4 59.65(6) . .
Ni5 Ni6 Ni4 64.30(6) . .
Ni13 Ni6 Ni4 96.53(7) . .
C12 Ni6 Ni8 55.0(4) . .
C10 Ni6 Ni8 157.7(4) . .
Ni7 Ni6 Ni8 152.29(8) 3_656 .
Ni3 Ni6 Ni8 62.93(7) . .
Ni5 Ni6 Ni8 58.58(7) . .
Ni13 Ni6 Ni8 86.77(7) . .
Ni4 Ni6 Ni8 111.35(8) . .
C12 Ni6 Ni14 122.6(5) . .
C10 Ni6 Ni14 70.4(4) . .
Ni7 Ni6 Ni14 61.75(6) 3_656 .
Ni3 Ni6 Ni14 172.99(9) . .
Ni5 Ni6 Ni14 118.57(7) . .
Ni13 Ni6 Ni14 58.05(6) . .
Ni4 Ni6 Ni14 127.33(8) . .
Ni8 Ni6 Ni14 111.98(8) . .
C12 Ni6 Ni12 90.2(4) . .
C10 Ni6 Ni12 119.4(4) . .
Ni7 Ni6 Ni12 109.08(8) 3_656 .
Ni3 Ni6 Ni12 121.51(8) . .
Ni5 Ni6 Ni12 89.37(7) . .
Ni13 Ni6 Ni12 57.41(5) . .
Ni4 Ni6 Ni12 150.74(7) . .
Ni8 Ni6 Ni12 58.78(7) . .
Ni14 Ni6 Ni12 53.20(6) . .
C15 Ni7 C10 92.5(6) . 3_656
C15 Ni7 Ni6 141.9(4) . 3_656
C10 Ni7 Ni6 49.5(4) 3_656 3_656
C15 Ni7 Ni9 49.0(4) . .
C10 Ni7 Ni9 141.4(4) 3_656 .
Ni6 Ni7 Ni9 168.91(8) 3_656 .
C15 Ni7 Ni5 103.1(4) . .
C10 Ni7 Ni5 152.1(4) 3_656 .
Ni6 Ni7 Ni5 112.04(7) 3_656 .
Ni9 Ni7 Ni5 59.09(6) . .
C15 Ni7 Ni11 81.4(4) . .
C10 Ni7 Ni11 115.7(4) 3_656 .
Ni6 Ni7 Ni11 112.04(8) 3_656 .
Ni9 Ni7 Ni11 63.43(7) . .
Ni5 Ni7 Ni11 89.64(7) . .
C15 Ni7 Ni13 132.0(4) . .
C10 Ni7 Ni13 125.4(4) 3_656 .
Ni6 Ni7 Ni13 81.13(6) 3_656 .
Ni9 Ni7 Ni13 88.13(7) . .
Ni5 Ni7 Ni13 57.76(5) . .
Ni11 Ni7 Ni13 57.30(5) . .
C15 Ni7 Ni14 110.6(4) . 3_656
C10 Ni7 Ni14 70.8(4) 3_656 3_656
Ni6 Ni7 Ni14 62.41(7) 3_656 3_656
Ni9 Ni7 Ni14 119.52(8) . 3_656
Ni5 Ni7 Ni14 82.03(6) . 3_656
Ni11 Ni7 Ni14 166.68(8) . 3_656
Ni13 Ni7 Ni14 109.37(7) . 3_656
C15 Ni7 Ni4 118.7(4) . 3_656
C10 Ni7 Ni4 75.6(4) 3_656 3_656
Ni6 Ni7 Ni4 58.34(6) 3_656 3_656
Ni9 Ni7 Ni4 117.51(8) . 3_656
Ni5 Ni7 Ni4 114.82(7) . 3_656
Ni11 Ni7 Ni4 54.16(6) . 3_656
Ni13 Ni7 Ni4 57.07(5) . 3_656
Ni14 Ni7 Ni4 120.48(8) 3_656 3_656
C15 Ni7 Ni13 153.1(4) . 3_656
C10 Ni7 Ni13 102.2(4) 3_656 3_656
Ni6 Ni7 Ni13 56.98(5) 3_656 3_656
Ni9 Ni7 Ni13 114.06(7) . 3_656
Ni5 Ni7 Ni13 55.12(5) . 3_656
Ni11 Ni7 Ni13 111.23(7) . 3_656
Ni13 Ni7 Ni13 53.93(6) . 3_656
Ni14 Ni7 Ni13 55.45(5) 3_656 3_656
Ni4 Ni7 Ni13 86.99(6) 3_656 3_656
C15 Ni7 Ni2 72.9(4) . .
C10 Ni7 Ni2 107.3(4) 3_656 .
Ni6 Ni7 Ni2 114.45(8) 3_656 .
Ni9 Ni7 Ni2 67.61(7) . .
Ni5 Ni7 Ni2 57.37(6) . .
Ni11 Ni7 Ni2 130.31(8) . .
Ni13 Ni7 Ni2 114.28(7) . .
Ni14 Ni7 Ni2 52.24(7) 3_656 .
Ni4 Ni7 Ni2 168.16(7) 3_656 .
Ni13 Ni7 Ni2 81.18(6) 3_656 .
C13 Ni8 C2 146.6(6) . .
C13 Ni8 C12 96.2(7) . .
C2 Ni8 C12 115.2(5) . .
C13 Ni8 Ni5 143.4(7) . .
C2 Ni8 Ni5 50.8(3) . .
C12 Ni8 Ni5 92.6(4) . .
C13 Ni8 Ni10 91.2(5) . .
C2 Ni8 Ni10 57.7(3) . .
C12 Ni8 Ni10 140.1(4) . .
Ni5 Ni8 Ni10 104.41(8) . .
C13 Ni8 Ni6 141.2(6) . .
C2 Ni8 Ni6 70.7(4) . .
C12 Ni8 Ni6 45.1(4) . .
Ni5 Ni8 Ni6 58.26(6) . .
Ni10 Ni8 Ni6 116.75(10) . .
C13 Ni8 Ni12 124.0(7) . .
C2 Ni8 Ni12 51.3(4) . .
C12 Ni8 Ni12 87.3(4) . .
Ni5 Ni8 Ni12 91.85(8) . .
Ni10 Ni8 Ni12 56.88(8) . .
Ni6 Ni8 Ni12 63.20(7) . .
C13 Ni8 Ni3 101.4(6) . .
C2 Ni8 Ni3 108.3(3) . .
C12 Ni8 Ni3 46.2(4) . .
Ni5 Ni8 Ni3 61.09(6) . .
Ni10 Ni8 Ni3 165.46(10) . .
Ni6 Ni8 Ni3 56.20(6) . .
Ni12 Ni8 Ni3 119.20(9) . .
C13 Ni8 Cu1 87.8(7) . .
C2 Ni8 Cu1 93.5(4) . .
C12 Ni8 Cu1 106.6(4) . .
Ni5 Ni8 Cu1 55.70(7) . .
Ni10 Ni8 Cu1 112.83(10) . .
Ni6 Ni8 Cu1 103.59(8) . .
Ni12 Ni8 Cu1 144.38(9) . .
Ni3 Ni8 Cu1 61.13(7) . .
C13 Ni8 Ni9 109.1(6) . .
C2 Ni8 Ni9 46.3(4) . .
C12 Ni8 Ni9 149.7(4) . .
Ni5 Ni8 Ni9 57.13(6) . .
Ni10 Ni8 Ni9 57.90(7) . .
Ni6 Ni8 Ni9 108.59(8) . .
Ni12 Ni8 Ni9 92.01(8) . .
Ni3 Ni8 Ni9 110.37(9) . .
Cu1 Ni8 Ni9 59.46(7) . .
C14 Ni9 C15 102.3(7) . .
C14 Ni9 C2 138.2(7) . .
C15 Ni9 C2 115.1(5) . .
C14 Ni9 Ni5 137.1(5) . .
C15 Ni9 Ni5 105.2(4) . .
C2 Ni9 Ni5 50.0(3) . .
C14 Ni9 Ni7 150.1(6) . .
C15 Ni9 Ni7 48.5(4) . .
C2 Ni9 Ni7 70.9(4) . .
Ni5 Ni9 Ni7 61.76(6) . .
C14 Ni9 Ni10 86.9(7) . .
C15 Ni9 Ni10 125.9(4) . .
C2 Ni9 Ni10 56.5(3) . .
Ni5 Ni9 Ni10 102.44(8) . .
Ni7 Ni9 Ni10 114.02(9) . .
C14 Ni9 Ni11 128.4(6) . .
C15 Ni9 Ni11 78.9(4) . .
C2 Ni9 Ni11 48.8(3) . .
Ni5 Ni9 Ni11 89.23(7) . .
Ni7 Ni9 Ni11 60.09(6) . .
Ni10 Ni9 Ni11 55.90(7) . .
C14 Ni9 Cu1 82.0(5) . .
C15 Ni9 Cu1 122.5(4) . .
C2 Ni9 Cu1 92.6(3) . .
Ni5 Ni9 Cu1 55.42(6) . .
Ni7 Ni9 Cu1 107.42(8) . .
Ni10 Ni9 Cu1 111.52(9) . .
Ni11 Ni9 Cu1 141.01(8) . .
C14 Ni9 Ni8 99.7(6) . .
C15 Ni9 Ni8 158.0(4) . .
C2 Ni9 Ni8 45.1(4) . .
Ni5 Ni9 Ni8 56.17(6) . .
Ni7 Ni9 Ni8 109.54(7) . .
Ni10 Ni9 Ni8 56.48(7) . .
Ni11 Ni9 Ni8 88.55(8) . .
Cu1 Ni9 Ni8 59.45(7) . .
C14 Ni9 Ni2 107.1(6) . .
C15 Ni9 Ni2 68.7(4) . .
C2 Ni9 Ni2 103.5(3) . .
Ni5 Ni9 Ni2 55.69(6) . .
Ni7 Ni9 Ni2 60.83(6) . .
Ni10 Ni9 Ni2 157.95(8) . .
Ni11 Ni9 Ni2 120.33(8) . .
Cu1 Ni9 Ni2 55.83(7) . .
Ni8 Ni9 Ni2 103.47(7) . .
C7 Ni10 C6 98.6(7) . .
C7 Ni10 C5 99.7(9) . .
C6 Ni10 C5 109.4(7) . .
C7 Ni10 C2 150.4(9) . .
C6 Ni10 C2 98.6(5) . .
C5 Ni10 C2 97.1(5) . .
C7 Ni10 Ni12 146.6(7) . .
C6 Ni10 Ni12 98.5(5) . .
C5 Ni10 Ni12 47.3(5) . .
C2 Ni10 Ni12 52.4(3) . .
C7 Ni10 Ni11 141.0(6) . .
C6 Ni10 Ni11 47.2(4) . .
C5 Ni10 Ni11 108.8(5) . .
C2 Ni10 Ni11 51.4(3) . .
Ni12 Ni10 Ni11 68.74(8) . .
C7 Ni10 Ni8 111.5(7) . .
C6 Ni10 Ni8 146.7(4) . .
C5 Ni10 Ni8 80.1(5) . .
C2 Ni10 Ni8 48.1(3) . .
Ni12 Ni10 Ni8 63.71(8) . .
Ni11 Ni10 Ni8 99.51(8) . .
C7 Ni10 Ni9 106.5(8) . .
C6 Ni10 Ni9 93.0(4) . .
C5 Ni10 Ni9 142.5(4) . .
C2 Ni10 Ni9 48.6(3) . .
Ni12 Ni10 Ni9 101.05(8) . .
Ni11 Ni10 Ni9 64.96(7) . .
Ni8 Ni10 Ni9 65.62(8) . .
C6 Ni11 C11 96.0(6) . 3_656
C6 Ni11 C2 110.8(6) . .
C11 Ni11 C2 148.4(5) 3_656 .
C6 Ni11 Ni4 139.5(5) . 3_656
C11 Ni11 Ni4 50.5(4) 3_656 3_656
C2 Ni11 Ni4 108.6(3) . 3_656
C6 Ni11 Ni10 53.1(5) . .
C11 Ni11 Ni10 146.7(4) 3_656 .
C2 Ni11 Ni10 57.8(3) . .
Ni4 Ni11 Ni10 162.48(9) 3_656 .
C6 Ni11 Ni13 148.8(5) . .
C11 Ni11 Ni13 111.9(4) 3_656 .
C2 Ni11 Ni13 48.8(4) . .
Ni4 Ni11 Ni13 62.28(6) 3_656 .
Ni10 Ni11 Ni13 101.25(8) . .
C6 Ni11 Ni7 140.2(5) . .
C11 Ni11 Ni7 80.8(4) 3_656 .
C2 Ni11 Ni7 68.0(3) . .
Ni4 Ni11 Ni7 65.29(6) 3_656 .
Ni10 Ni11 Ni7 113.67(9) . .
Ni13 Ni11 Ni7 61.57(5) . .
C6 Ni11 Ni9 92.4(5) . .
C11 Ni11 Ni9 118.0(4) 3_656 .
C2 Ni11 Ni9 47.1(4) . .
Ni4 Ni11 Ni9 121.68(8) 3_656 .
Ni10 Ni11 Ni9 59.14(8) . .
Ni13 Ni11 Ni9 86.59(6) . .
Ni7 Ni11 Ni9 56.48(6) . .
C6 Ni11 Ni12 92.2(5) . .
C11 Ni11 Ni12 150.5(4) 3_656 .
C2 Ni11 Ni12 48.0(4) . .
Ni4 Ni11 Ni12 107.75(7) 3_656 .
Ni10 Ni11 Ni12 55.32(7) . .
Ni13 Ni11 Ni12 56.68(5) . .
Ni7 Ni11 Ni12 110.07(6) . .
Ni9 Ni11 Ni12 89.81(7) . .
C6 Ni11 Ni15 102.7(5) . .
C11 Ni11 Ni15 92.8(4) 3_656 .
C2 Ni11 Ni15 97.0(4) . .
Ni4 Ni11 Ni15 63.31(6) 3_656 .
Ni10 Ni11 Ni15 105.19(9) . .
Ni13 Ni11 Ni15 63.73(6) . .
Ni7 Ni11 Ni15 117.03(7) . .
Ni9 Ni11 Ni15 144.10(7) . .
Ni12 Ni11 Ni15 57.68(6) . .
C5 Ni12 C9 96.4(7) . .
C5 Ni12 C2 108.6(7) . .
C9 Ni12 C2 140.9(5) . .
C5 Ni12 Ni14 143.5(6) . .
C9 Ni12 Ni14 49.2(5) . .
C2 Ni12 Ni14 106.9(3) . .
C5 Ni12 Ni10 54.1(6) . .
C9 Ni12 Ni10 149.0(5) . .
C2 Ni12 Ni10 57.8(3) . .
Ni14 Ni12 Ni10 161.75(10) . .
C5 Ni12 Ni13 155.6(6) . .
C9 Ni12 Ni13 107.4(5) . .
C2 Ni12 Ni13 48.5(4) . .
Ni14 Ni12 Ni13 60.81(6) . .
Ni10 Ni12 Ni13 101.55(8) . .
C5 Ni12 Ni8 80.6(6) . .
C9 Ni12 Ni8 111.6(5) . .
C2 Ni12 Ni8 47.3(3) . .
Ni14 Ni12 Ni8 119.55(8) . .
Ni10 Ni12 Ni8 59.41(8) . .
Ni13 Ni12 Ni8 85.77(7) . .
C5 Ni12 Ni15 119.6(6) . .
C9 Ni12 Ni15 93.5(5) . .
C2 Ni12 Ni15 99.4(4) . .
Ni14 Ni12 Ni15 61.15(7) . .
Ni10 Ni12 Ni15 108.75(8) . .
Ni13 Ni12 Ni15 65.14(6) . .
Ni8 Ni12 Ni15 146.58(8) . .
C5 Ni12 Ni6 128.3(6) . .
C9 Ni12 Ni6 74.7(4) . .
C2 Ni12 Ni6 66.2(3) . .
Ni14 Ni12 Ni6 61.52(6) . .
Ni10 Ni12 Ni6 114.27(9) . .
Ni13 Ni12 Ni6 56.47(5) . .
Ni8 Ni12 Ni6 58.02(6) . .
Ni15 Ni12 Ni6 111.80(8) . .
C5 Ni12 Ni11 103.1(5) . .
C9 Ni12 Ni11 153.4(5) . .
C2 Ni12 Ni11 47.1(3) . .
Ni14 Ni12 Ni11 106.82(8) . .
Ni10 Ni12 Ni11 55.94(7) . .
Ni13 Ni12 Ni11 56.43(5) . .
Ni8 Ni12 Ni11 89.61(7) . .
Ni15 Ni12 Ni11 61.18(6) . .
Ni6 Ni12 Ni11 105.82(7) . .
C1 Ni13 C2 142.9(5) 3_656 .
C1 Ni13 Ni13 108.7(4) 3_656 3_656
C2 Ni13 Ni13 108.4(4) . 3_656
C1 Ni13 Ni5 47.9(4) 3_656 3_656
C2 Ni13 Ni5 164.4(4) . 3_656
Ni13 Ni13 Ni5 61.83(7) 3_656 3_656
C1 Ni13 Ni6 112.7(3) 3_656 .
C2 Ni13 Ni6 73.4(3) . .
Ni13 Ni13 Ni6 84.64(8) 3_656 .
Ni5 Ni13 Ni6 115.42(7) 3_656 .
C1 Ni13 Ni14 52.5(4) 3_656 .
C2 Ni13 Ni14 108.4(4) . .
Ni13 Ni13 Ni14 120.93(9) 3_656 .
Ni5 Ni13 Ni14 87.18(7) 3_656 .
Ni6 Ni13 Ni14 64.05(6) . .
C1 Ni13 Ni11 101.3(3) 3_656 .
C2 Ni13 Ni11 52.7(3) . .
Ni13 Ni13 Ni11 126.42(9) 3_656 .
Ni5 Ni13 Ni11 121.58(7) 3_656 .
Ni6 Ni13 Ni11 122.75(8) . .
Ni14 Ni13 Ni11 112.60(7) . .
C1 Ni13 Ni5 165.0(3) 3_656 .
C2 Ni13 Ni5 50.3(4) . .
Ni13 Ni13 Ni5 59.68(7) 3_656 .
Ni5 Ni13 Ni5 121.51(6) 3_656 .
Ni6 Ni13 Ni5 59.29(6) . .
Ni14 Ni13 Ni5 123.05(8) . .
Ni11 Ni13 Ni5 93.51(7) . .
C1 Ni13 Ni12 94.1(4) 3_656 .
C2 Ni13 Ni12 53.4(4) . .
Ni13 Ni13 Ni12 148.40(10) 3_656 .
Ni5 Ni13 Ni12 141.04(8) 3_656 .
Ni6 Ni13 Ni12 66.11(6) . .
Ni14 Ni13 Ni12 57.43(7) . .
Ni11 Ni13 Ni12 66.89(6) . .
Ni5 Ni13 Ni12 93.57(7) . .
C1 Ni13 Ni4 64.6(3) 3_656 3_656
C2 Ni13 Ni4 107.6(3) . 3_656
Ni13 Ni13 Ni4 97.69(8) 3_656 3_656
Ni5 Ni13 Ni4 64.27(6) 3_656 3_656
Ni6 Ni13 Ni4 176.90(8) . 3_656
Ni14 Ni13 Ni4 112.90(8) . 3_656
Ni11 Ni13 Ni4 57.35(6) . 3_656
Ni5 Ni13 Ni4 123.68(7) . 3_656
Ni12 Ni13 Ni4 112.02(7) . 3_656
C1 Ni13 Ni7 125.9(4) 3_656 .
C2 Ni13 Ni7 69.1(4) . .
Ni13 Ni13 Ni7 65.30(7) 3_656 .
Ni5 Ni13 Ni7 95.42(7) 3_656 .
Ni6 Ni13 Ni7 119.51(8) . .
Ni14 Ni13 Ni7 173.66(7) . .
Ni11 Ni13 Ni7 61.13(6) . .
Ni5 Ni13 Ni7 60.22(6) . .
Ni12 Ni13 Ni7 118.25(8) . .
Ni4 Ni13 Ni7 63.47(6) 3_656 .
C1 Ni13 Ni7 73.8(3) 3_656 3_656
C2 Ni13 Ni7 128.6(3) . 3_656
Ni13 Ni13 Ni7 60.77(6) 3_656 3_656
Ni5 Ni13 Ni7 59.29(5) 3_656 3_656
Ni6 Ni13 Ni7 56.19(6) . 3_656
Ni14 Ni13 Ni7 60.18(6) . 3_656
Ni11 Ni13 Ni7 172.73(8) . 3_656
Ni5 Ni13 Ni7 91.60(6) . 3_656
Ni12 Ni13 Ni7 107.65(7) . 3_656
Ni4 Ni13 Ni7 123.24(7) 3_656 3_656
Ni7 Ni13 Ni7 126.07(6) . 3_656
C9 Ni14 C8 102.1(7) . .
C9 Ni14 C1 144.2(6) . 3_656
C8 Ni14 C1 104.5(7) . 3_656
C9 Ni14 Ni2 152.5(5) . 3_656
C8 Ni14 Ni2 52.2(6) . 3_656
C1 Ni14 Ni2 53.7(4) 3_656 3_656
C9 Ni14 Ni12 53.0(5) . .
C8 Ni14 Ni12 152.2(5) . .
C1 Ni14 Ni12 94.5(4) 3_656 .
Ni2 Ni14 Ni12 147.52(9) 3_656 .
C9 Ni14 Ni13 112.0(5) . .
C8 Ni14 Ni13 145.5(6) . .
C1 Ni14 Ni13 48.3(3) 3_656 .
Ni2 Ni14 Ni13 94.79(8) 3_656 .
Ni12 Ni14 Ni13 61.76(7) . .
C9 Ni14 Ni15 98.6(4) . .
C8 Ni14 Ni15 114.4(4) . .
C1 Ni14 Ni15 48.3(3) 3_656 .
Ni2 Ni14 Ni15 86.26(8) 3_656 .
Ni12 Ni14 Ni15 64.48(7) . .
Ni13 Ni14 Ni15 66.65(6) . .
C9 Ni14 Ni7 128.8(5) . 3_656
C8 Ni14 Ni7 90.3(4) . 3_656
C1 Ni14 Ni7 74.7(3) 3_656 3_656
Ni2 Ni14 Ni7 67.60(7) 3_656 3_656
Ni12 Ni14 Ni7 114.56(8) . 3_656
Ni13 Ni14 Ni7 64.37(6) . 3_656
Ni15 Ni14 Ni7 121.07(8) . 3_656
C9 Ni14 Ni6 78.5(5) . .
C8 Ni14 Ni6 127.5(4) . .
C1 Ni14 Ni6 103.1(3) 3_656 .
Ni2 Ni14 Ni6 123.20(8) 3_656 .
Ni12 Ni14 Ni6 65.28(7) . .
Ni13 Ni14 Ni6 57.90(6) . .
Ni15 Ni14 Ni6 117.40(8) . .
Ni7 Ni14 Ni6 55.84(6) 3_656 .
C4 Ni15 C3 93.1(9) . .
C4 Ni15 C1 161.7(7) . 3_656
C3 Ni15 C1 103.5(7) . 3_656
C4 Ni15 Ni1 145.2(6) . 3_656
C3 Ni15 Ni1 52.3(6) . 3_656
C1 Ni15 Ni1 51.2(4) 3_656 3_656
C4 Ni15 Ni14 112.5(6) . .
C3 Ni15 Ni14 132.3(5) . .
C1 Ni15 Ni14 50.2(3) 3_656 .
Ni1 Ni15 Ni14 92.44(8) 3_656 .
C4 Ni15 Ni12 75.2(6) . .
C3 Ni15 Ni12 168.3(6) . .
C1 Ni15 Ni12 88.0(4) 3_656 .
Ni1 Ni15 Ni12 139.23(8) 3_656 .
Ni14 Ni15 Ni12 54.37(7) . .
C4 Ni15 Ni4 130.1(6) . 3_656
C3 Ni15 Ni4 86.2(5) . 3_656
C1 Ni15 Ni4 59.8(3) 3_656 3_656
Ni1 Ni15 Ni4 60.10(6) 3_656 3_656
Ni14 Ni15 Ni4 103.99(7) . 3_656
Ni12 Ni15 Ni4 101.82(7) . 3_656
C4 Ni15 Ni11 86.9(6) . .
C3 Ni15 Ni11 119.9(5) . .
C1 Ni15 Ni11 91.3(4) 3_656 .
Ni1 Ni15 Ni11 112.38(8) 3_656 .
Ni14 Ni15 Ni11 101.70(7) . .
Ni12 Ni15 Ni11 61.13(6) . .
Ni4 Ni15 Ni11 52.29(5) 3_656 .
C4 Ni15 Ni13 126.0(6) . .
C3 Ni15 Ni13 136.3(6) . .
C1 Ni15 Ni13 42.6(4) 3_656 .
Ni1 Ni15 Ni13 88.00(7) 3_656 .
Ni14 Ni15 Ni13 54.95(5) . .
Ni12 Ni15 Ni13 54.73(5) . .
Ni4 Ni15 Ni13 54.91(5) 3_656 .
Ni11 Ni15 Ni13 53.57(5) . .
Ni5 C1 Ni13 82.2(5) . 3_656
Ni5 C1 Ni15 151.5(6) . 3_656
Ni13 C1 Ni15 92.9(6) 3_656 3_656
Ni5 C1 Ni1 89.4(5) . .
Ni13 C1 Ni1 142.8(6) 3_656 .
Ni15 C1 Ni1 77.5(4) 3_656 .
Ni5 C1 Ni14 124.6(6) . 3_656
Ni13 C1 Ni14 79.1(5) 3_656 3_656
Ni15 C1 Ni14 81.5(5) 3_656 3_656
Ni1 C1 Ni14 133.1(6) . 3_656
Ni5 C1 Ni2 84.0(5) . .
Ni13 C1 Ni2 133.4(6) 3_656 .
Ni15 C1 Ni2 118.1(6) 3_656 .
Ni1 C1 Ni2 81.0(5) . .
Ni14 C1 Ni2 72.8(4) 3_656 .
Ni5 C1 Ni4 75.6(4) . .
Ni13 C1 Ni4 70.9(4) 3_656 .
Ni15 C1 Ni4 76.3(4) 3_656 .
Ni1 C1 Ni4 71.9(4) . .
Ni14 C1 Ni4 141.3(6) 3_656 .
Ni2 C1 Ni4 145.9(6) . .
Ni13 C2 Ni8 129.0(6) . .
Ni13 C2 Ni5 80.5(4) . .
Ni8 C2 Ni5 79.0(5) . .
Ni13 C2 Ni9 131.9(6) . .
Ni8 C2 Ni9 88.6(5) . .
Ni5 C2 Ni9 79.1(5) . .
Ni13 C2 Ni11 78.5(5) . .
Ni8 C2 Ni11 145.0(6) . .
Ni5 C2 Ni11 132.4(6) . .
Ni9 C2 Ni11 84.1(4) . .
Ni13 C2 Ni12 78.1(5) . .
Ni8 C2 Ni12 81.4(5) . .
Ni5 C2 Ni12 131.1(6) . .
Ni9 C2 Ni12 144.6(6) . .
Ni11 C2 Ni12 84.9(5) . .
Ni13 C2 Ni10 136.7(7) . .
Ni8 C2 Ni10 74.2(4) . .
Ni5 C2 Ni10 142.7(7) . .
Ni9 C2 Ni10 74.9(4) . .
Ni11 C2 Ni10 70.8(4) . .
Ni12 C2 Ni10 69.7(4) . .
O3 C3 Ni15 143.8(17) . .
O3 C3 Ni1 136.8(16) . 3_656
Ni15 C3 Ni1 79.3(6) . 3_656
O4 C4 Ni15 175.9(17) . .
O5 C5 Ni12 147.7(17) . .
O5 C5 Ni10 133.2(15) . .
Ni12 C5 Ni10 78.6(6) . .
O6 C6 Ni11 148.7(14) . .
O6 C6 Ni10 131.4(13) . .
Ni11 C6 Ni10 79.7(5) . .
O7 C7 Ni10 177.2(18) . .
O8 C8 Ni14 143.0(16) . .
O8 C8 Ni2 138.8(15) . 3_656
Ni14 C8 Ni2 78.1(5) . 3_656
O9 C9 Ni14 143.5(14) . .
O9 C9 Ni12 138.7(15) . .
Ni14 C9 Ni12 77.8(5) . .
O10 C10 Ni7 141.7(11) . 3_656
O10 C10 Ni6 137.1(12) . .
Ni7 C10 Ni6 81.1(4) 3_656 .
O11 C11 Ni11 142.7(11) . 3_656
O11 C11 Ni4 137.0(11) . .
Ni11 C11 Ni4 80.1(4) 3_656 .
O12 C12 Ni6 135.0(13) . .
O12 C12 Ni3 132.4(11) . .
Ni6 C12 Ni3 80.9(5) . .
O12 C12 Ni8 127.9(10) . .
Ni6 C12 Ni8 79.9(5) . .
Ni3 C12 Ni8 80.3(5) . .
O13 C13 Ni8 174.0(18) . .
O14 C14 Ni9 178(2) . .
O15 C15 Ni7 139.8(12) . .
O15 C15 Ni9 137.7(12) . .
Ni7 C15 Ni9 82.6(5) . .
O16 C16 Ni2 172(2) . .
O17 C17 Ni1 173.9(18) . .
O18 C18 Ni4 140.5(11) . .
O18 C18 Ni3 136.6(11) . .
Ni4 C18 Ni3 82.0(5) . .
O18 C18 Ni1 119.2(10) . .
Ni4 C18 Ni1 71.7(4) . .
Ni3 C18 Ni1 74.9(4) . .
O19 C19 Ni3 179(2) . .
C101 N1 Cu1 162(2) . .
N1 C101 C102 169(3) . .
C101 C102 H10A 109.5 . .
C101 C102 H10B 109.5 . .
H10A C102 H10B 109.5 . .
C101 C102 H10C 109.5 . .
H10A C102 H10C 109.5 . .
H10B C102 H10C 109.5 . .
C2A2 N2 C201 92.8(19) . .
C2A2 N2 C202 75.1(19) . .
C201 N2 C202 106.9(15) . .
C2A2 N2 C2A3 106(2) . .
C201 N2 C2A3 125(2) . .
C202 N2 C2A3 128(2) . .
C2A2 N2 C2A4 118.1(18) . .
C201 N2 C2A4 28.2(11) . .
C202 N2 C2A4 123.0(15) . .
C2A3 N2 C2A4 103(2) . .
C2A2 N2 C204 128(2) . .
C201 N2 C204 123.4(19) . .
C202 N2 C204 119.5(19) . .
C2A3 N2 C204 23(2) . .
C2A4 N2 C204 96.0(19) . .
C2A2 N2 C2A1 110.4(18) . .
C201 N2 C2A1 119.3(16) . .
C202 N2 C2A1 38.6(14) . .
C2A3 N2 C2A1 102(2) . .
C2A4 N2 C2A1 115.4(13) . .
C204 N2 C2A1 85(2) . .
C2A2 N2 C203 35(2) . .
C201 N2 C203 101.9(16) . .
C202 N2 C203 104.9(18) . .
C2A3 N2 C203 73(2) . .
C2A4 N2 C203 114.6(17) . .
C204 N2 C203 96.0(16) . .
C2A1 N2 C203 129.6(19) . .
N2 C201 H20A 109.5 . .
N2 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
N2 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
N2 C202 H20D 109.5 . .
N2 C202 H20E 109.5 . .
H20D C202 H20E 109.5 . .
N2 C202 H20F 109.5 . .
H20D C202 H20F 109.5 . .
H20E C202 H20F 109.5 . .
N2 C203 H20G 109.5 . .
N2 C203 H20H 109.5 . .
H20G C203 H20H 109.5 . .
N2 C203 H20I 109.5 . .
H20G C203 H20I 109.5 . .
H20H C203 H20I 109.5 . .
N2 C204 H20J 109.5 . .
N2 C204 H20K 109.5 . .
H20J C204 H20K 109.5 . .
N2 C204 H20L 109.5 . .
H20J C204 H20L 109.5 . .
H20K C204 H20L 109.5 . .
N2 C2A1 H2A1 109.5 . .
N2 C2A1 H2A2 109.5 . .
H2A1 C2A1 H2A2 109.5 . .
N2 C2A1 H2A3 109.5 . .
H2A1 C2A1 H2A3 109.5 . .
H2A2 C2A1 H2A3 109.5 . .
N2 C2A2 H2A4 109.5 . .
N2 C2A2 H2A5 109.5 . .
H2A4 C2A2 H2A5 109.5 . .
N2 C2A2 H2A6 109.5 . .
H2A4 C2A2 H2A6 109.5 . .
H2A5 C2A2 H2A6 109.5 . .
N2 C2A3 H2A7 109.5 . .
N2 C2A3 H2A8 109.5 . .
H2A7 C2A3 H2A8 109.5 . .
N2 C2A3 H2A9 109.5 . .
H2A7 C2A3 H2A9 109.5 . .
H2A8 C2A3 H2A9 109.5 . .
N2 C2A4 H2AX 109.5 . .
N2 C2A4 H2AY 109.5 . .
H2AX C2A4 H2AY 109.5 . .
N2 C2A4 H2AZ 109.5 . .
H2AX C2A4 H2AZ 109.5 . .
H2AY C2A4 H2AZ 109.5 . .
C304 N3 C3A1 86.6(18) . .
C304 N3 C3A2 107.9(19) . .
C3A1 N3 C3A2 111.3(17) . .
C304 N3 C301 124.8(16) . .
C3A1 N3 C301 148.1(18) . .
C3A2 N3 C301 57.9(18) . .
C304 N3 C3A3 131.2(18) . .
C3A1 N3 C3A3 103.1(16) . .
C3A2 N3 C3A3 112.3(17) . .
C301 N3 C3A3 62.0(18) . .
C304 N3 C302 119.3(18) . .
C3A1 N3 C302 58.6(18) . .
C3A2 N3 C302 130(2) . .
C301 N3 C302 103.1(16) . .
C3A3 N3 C302 44.7(17) . .
C304 N3 C303 102.6(17) . .
C3A1 N3 C303 66.6(19) . .
C3A2 N3 C303 44.7(17) . .
C301 N3 C303 97.9(17) . .
C3A3 N3 C303 125(2) . .
C302 N3 C303 105.4(18) . .
C304 N3 C3A4 36.1(16) . .
C3A1 N3 C3A4 114.6(17) . .
C3A2 N3 C3A4 114.1(17) . .
C301 N3 C3A4 96.4(16) . .
C3A3 N3 C3A4 100.4(16) . .
C302 N3 C3A4 114.0(19) . .
C303 N3 C3A4 133.4(18) . .
N3 C301 H30A 109.5 . .
N3 C301 H30B 109.5 . .
H30A C301 H30B 109.5 . .
N3 C301 H30C 109.5 . .
H30A C301 H30C 109.5 . .
H30B C301 H30C 109.5 . .
N3 C302 H30D 109.5 . .
N3 C302 H30E 109.5 . .
H30D C302 H30E 109.5 . .
N3 C302 H30F 109.5 . .
H30D C302 H30F 109.5 . .
H30E C302 H30F 109.5 . .
N3 C303 H30G 109.5 . .
N3 C303 H30H 109.5 . .
H30G C303 H30H 109.5 . .
N3 C303 H30I 109.5 . .
H30G C303 H30I 109.5 . .
H30H C303 H30I 109.5 . .
N3 C304 H30J 109.5 . .
N3 C304 H30K 109.5 . .
H30J C304 H30K 109.5 . .
N3 C304 H30L 109.5 . .
H30J C304 H30L 109.5 . .
H30K C304 H30L 109.5 . .
N3 C3A1 H3A1 109.5 . .
N3 C3A1 H3A2 109.5 . .
H3A1 C3A1 H3A2 109.5 . .
N3 C3A1 H3A3 109.5 . .
H3A1 C3A1 H3A3 109.5 . .
H3A2 C3A1 H3A3 109.5 . .
N3 C3A2 H3A4 109.5 . .
N3 C3A2 H3A5 109.5 . .
H3A4 C3A2 H3A5 109.5 . .
N3 C3A2 H3A6 109.5 . .
H3A4 C3A2 H3A6 109.5 . .
H3A5 C3A2 H3A6 109.5 . .
N3 C3A3 H3A7 109.5 . .
N3 C3A3 H3A8 109.5 . .
H3A7 C3A3 H3A8 109.5 . .
N3 C3A3 H3A9 109.5 . .
H3A7 C3A3 H3A9 109.5 . .
H3A8 C3A3 H3A9 109.5 . .
N3 C3A4 H3AX 109.5 . .
N3 C3A4 H3AY 109.5 . .
H3AX C3A4 H3AY 109.5 . .
N3 C3A4 H3AZ 109.5 . .
H3AX C3A4 H3AZ 109.5 . .
H3AY C3A4 H3AZ 109.5 . .
O501 C502 C504 110(2) . .
O501 C502 C503 112(2) . .
C504 C502 C503 138(3) . .
C502 C503 H50A 109.5 . .
C502 C503 H50B 109.5 . .
H50A C503 H50B 109.5 . .
C502 C503 H50C 109.5 . .
H50A C503 H50C 109.5 . .
H50B C503 H50C 109.5 . .
C502 C504 H50D 109.5 . .
C502 C504 H50E 109.5 . .
H50D C504 H50E 109.5 . .
C502 C504 H50F 109.5 . .
H50D C504 H50F 109.5 . .
H50E C504 H50F 109.5 . .
O601 C602 C604 112(2) . .
O601 C602 C603 113(2) . .
C604 C602 C603 135(3) . .
C602 C603 H60A 109.5 . .
C602 C603 H60B 109.5 . .
H60A C603 H60B 109.5 . .
C602 C603 H60C 109.5 . .
H60A C603 H60C 109.5 . .
H60B C603 H60C 109.5 . .
C602 C604 H60D 109.5 . .
C602 C604 H60E 109.5 . .
H60D C604 H60E 109.5 . .
C602 C604 H60F 109.5 . .
H60D C604 H60F 109.5 . .
H60E C604 H60F 109.5 . .
O401 C402 C404 114(2) . .
O401 C402 C403 111(2) . .
C404 C402 C403 136(3) . .
C402 C403 H40A 109.5 . .
C402 C403 H40B 109.5 . .
H40A C403 H40B 109.5 . .
C402 C403 H40C 109.5 . .
H40A C403 H40C 109.5 . .
H40B C403 H40C 109.5 . .
C402 C404 H40D 109.5 . .
C402 C404 H40E 109.5 . .
H40D C404 H40E 109.5 . .
C402 C404 H40F 109.5 . .
H40D C404 H40F 109.5 . .
H40E C404 H40F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.889(18) .
Cu1 Ni5 2.415(2) .
Cu1 Ni1 2.606(3) .
Cu1 Ni2 2.647(3) .
Cu1 Ni8 2.685(3) .
Cu1 Ni9 2.685(2) .
Cu1 Ni3 2.704(2) .
Ni1 C17 1.729(16) .
Ni1 C1 1.948(12) .
Ni1 C3 1.965(19) 3_656
Ni1 Ni15 2.440(3) 3_656
Ni1 C18 2.487(13) .
Ni1 Ni2 2.571(2) .
Ni1 Ni4 2.601(2) .
Ni1 Ni5 2.659(2) .
Ni1 Ni3 2.712(3) .
Ni2 C16 1.712(17) .
Ni2 C8 1.923(17) 3_656
Ni2 C1 2.009(12) .
Ni2 Ni14 2.380(3) 3_656
Ni2 Ni5 2.573(2) .
Ni2 Ni7 2.783(2) .
Ni2 Ni9 2.947(3) .
Ni3 C19 1.763(15) .
Ni3 C18 1.909(13) .
Ni3 C12 1.927(15) .
Ni3 Ni6 2.455(2) .
Ni3 Ni4 2.478(2) .
Ni3 Ni5 2.595(2) .
Ni3 Ni8 2.631(2) .
Ni4 C18 1.868(12) .
Ni4 C11 1.894(12) .
Ni4 Ni11 2.417(2) 3_656
Ni4 C1 2.429(11) .
Ni4 Ni6 2.526(2) .
Ni4 Ni13 2.5408(19) 3_656
Ni4 Ni5 2.6532(19) .
Ni4 Ni7 2.708(2) 3_656
Ni4 Ni15 2.729(2) 3_656
Ni5 C1 1.831(12) .
Ni5 C2 1.948(12) .
Ni5 Ni13 2.445(2) 3_656
Ni5 Ni6 2.459(2) .
Ni5 Ni8 2.468(2) .
Ni5 Ni9 2.495(2) .
Ni5 Ni13 2.497(2) .
Ni5 Ni7 2.562(2) .
Ni6 C12 1.856(13) .
Ni6 C10 1.887(12) .
Ni6 Ni7 2.453(2) 3_656
Ni6 Ni13 2.4755(19) .
Ni6 Ni8 2.580(2) .
Ni6 Ni14 2.627(2) .
Ni6 Ni12 2.715(2) .
Ni7 C15 1.885(12) .
Ni7 C10 1.886(13) 3_656
Ni7 Ni6 2.453(2) 3_656
Ni7 Ni9 2.497(2) .
Ni7 Ni11 2.596(2) .
Ni7 Ni13 2.6070(19) .
Ni7 Ni14 2.612(2) 3_656
Ni7 Ni4 2.708(2) 3_656
Ni7 Ni13 2.7140(19) 3_656
Ni8 C13 1.756(16) .
Ni8 C2 1.933(12) .
Ni8 C12 2.146(14) .
Ni8 Ni10 2.498(3) .
Ni8 Ni12 2.601(3) .
Ni8 Ni9 2.729(2) .
Ni9 C14 1.742(15) .
Ni9 C15 1.900(14) .
Ni9 C2 1.973(13) .
Ni9 Ni10 2.538(3) .
Ni9 Ni11 2.679(2) .
Ni10 C7 1.738(17) .
Ni10 C6 1.991(15) .
Ni10 C5 2.008(18) .
Ni10 C2 2.193(12) .
Ni10 Ni12 2.430(3) .
Ni10 Ni11 2.448(3) .
Ni11 C6 1.826(13) .
Ni11 C11 1.862(13) 3_656
Ni11 C2 2.026(12) .
Ni11 Ni4 2.417(2) 3_656
Ni11 Ni13 2.4949(19) .
Ni11 Ni12 2.754(2) .
Ni11 Ni15 2.755(2) .
Ni12 C5 1.823(15) .
Ni12 C9 1.957(15) .
Ni12 C2 2.054(13) .
Ni12 Ni14 2.393(3) .
Ni12 Ni13 2.502(2) .
Ni12 Ni15 2.657(3) .
Ni13 C1 1.886(12) 3_656
Ni13 C2 1.916(13) .
Ni13 Ni13 2.415(3) 3_656
Ni13 Ni5 2.445(2) 3_656
Ni13 Ni14 2.479(2) .
Ni13 Ni4 2.5408(19) 3_656
Ni13 Ni7 2.7140(19) 3_656
Ni14 C9 1.853(16) .
Ni14 C8 1.856(15) .
Ni14 C1 2.003(12) 3_656
Ni14 Ni2 2.380(3) 3_656
Ni14 Ni15 2.579(2) .
Ni14 Ni7 2.612(2) 3_656
Ni15 C4 1.749(16) .
Ni15 C3 1.855(16) .
Ni15 C1 1.948(12) 3_656
Ni15 Ni1 2.440(3) 3_656
Ni15 Ni4 2.729(2) 3_656
C1 Ni13 1.886(12) 3_656
C1 Ni15 1.948(12) 3_656
C1 Ni14 2.003(12) 3_656
C3 O3 1.178(17) .
C3 Ni1 1.965(19) 3_656
C4 O4 1.172(18) .
C5 O5 1.165(17) .
C6 O6 1.156(15) .
C7 O7 1.157(19) .
C8 O8 1.167(16) .
C8 Ni2 1.923(17) 3_656
C9 O9 1.197(16) .
C10 O10 1.166(14) .
C10 Ni7 1.886(13) 3_656
C11 O11 1.175(14) .
C11 Ni11 1.862(13) 3_656
C12 O12 1.219(15) .
C13 O13 1.139(18) .
C14 O14 1.158(17) .
C15 O15 1.174(14) .
C16 O16 1.190(19) .
C17 O17 1.143(18) .
C18 O18 1.182(14) .
C19 O19 1.135(17) .
N1 C101 1.14(3) .
C101 C102 1.44(3) .
C102 H10A 0.9800 .
C102 H10B 0.9800 .
C102 H10C 0.9800 .
N2 C2A2 1.458(9) .
N2 C201 1.463(9) .
N2 C202 1.464(8) .
N2 C2A3 1.469(9) .
N2 C2A4 1.470(9) .
N2 C204 1.473(9) .
N2 C2A1 1.473(9) .
N2 C203 1.476(9) .
C201 H20A 0.9800 .
C201 H20B 0.9800 .
C201 H20C 0.9800 .
C202 H20D 0.9800 .
C202 H20E 0.9800 .
C202 H20F 0.9800 .
C203 H20G 0.9800 .
C203 H20H 0.9800 .
C203 H20I 0.9800 .
C204 H20J 0.9800 .
C204 H20K 0.9800 .
C204 H20L 0.9800 .
C2A1 H2A1 0.9800 .
C2A1 H2A2 0.9800 .
C2A1 H2A3 0.9800 .
C2A2 H2A4 0.9800 .
C2A2 H2A5 0.9800 .
C2A2 H2A6 0.9800 .
C2A3 H2A7 0.9800 .
C2A3 H2A8 0.9800 .
C2A3 H2A9 0.9800 .
C2A4 H2AX 0.9800 .
C2A4 H2AY 0.9800 .
C2A4 H2AZ 0.9800 .
N3 C304 1.459(9) .
N3 C3A1 1.460(9) .
N3 C3A2 1.461(9) .
N3 C301 1.464(9) .
N3 C3A3 1.465(9) .
N3 C302 1.472(9) .
N3 C303 1.480(9) .
N3 C3A4 1.481(9) .
C301 H30A 0.9800 .
C301 H30B 0.9800 .
C301 H30C 0.9800 .
C302 H30D 0.9800 .
C302 H30E 0.9800 .
C302 H30F 0.9800 .
C303 H30G 0.9800 .
C303 H30H 0.9800 .
C303 H30I 0.9800 .
C304 H30J 0.9800 .
C304 H30K 0.9800 .
C304 H30L 0.9800 .
C3A1 H3A1 0.9800 .
C3A1 H3A2 0.9800 .
C3A1 H3A3 0.9800 .
C3A2 H3A4 0.9800 .
C3A2 H3A5 0.9800 .
C3A2 H3A6 0.9800 .
C3A3 H3A7 0.9800 .
C3A3 H3A8 0.9800 .
C3A3 H3A9 0.9800 .
C3A4 H3AX 0.9800 .
C3A4 H3AY 0.9800 .
C3A4 H3AZ 0.9800 .
C503 H50A 0.9800 .
C503 H50B 0.9800 .
C503 H50C 0.9800 .
C504 H50D 0.9800 .
C504 H50E 0.9800 .
C504 H50F 0.9800 .
C603 H60A 0.9800 .
C603 H60B 0.9800 .
C603 H60C 0.9800 .
C604 H60D 0.9800 .
C604 H60E 0.9800 .
C604 H60F 0.9800 .
C403 H40A 0.9800 .
C403 H40B 0.9800 .
C403 H40C 0.9800 .
C404 H40D 0.9800 .
C404 H40E 0.9800 .
C404 H40F 0.9800 .
