#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011324.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_7011324
loop_
_publ_author_name
'Yann Dussart'
'Charlie Harding'
'Pia Dalgaard'
'Christine McKenzie'
'Renuka Kadirvelraj'
'Vickie McKee'
'Jane Nelson'
_publ_section_title
;
 Cascade chemistry in azacryptand cages: bridging carbonates and
 methylcarbonates
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1704
_journal_page_last               1713
_journal_paper_doi               10.1039/b110449g
_journal_year                    2002
_chemical_formula_sum            'C41.5 H62.25 Cl3 N9.75 Ni2 O15'
_chemical_formula_weight         1161.53
_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                 112.757(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.790(3)
_cell_length_b                   17.247(3)
_cell_length_c                   19.352(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      5.19
_cell_volume                     5167.7(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6962
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.98914
_exptl_absorpt_correction_T_min  0.78922
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2426
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         6694
_refine_ls_number_restraints     1515
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.683
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1071P)²+15.9739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2332
_reflns_number_gt                3651
_reflns_number_total             6694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110449g.txt
_cod_data_source_block           Complex_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5167.5(15)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C41.50 H62.25 Cl3 N9.75 Ni2 O15'
_cod_database_code               7011324
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
Ni1 Ni 0.59857(8) -0.11606(8) 0.22680(7) 0.0326(4) Uani 1 1 d U . .
Ni2 Ni 0.37802(8) 0.12152(7) 0.24568(6) 0.0292(4) Uani 1 1 d U A .
N1 N 0.6909(5) -0.1926(5) 0.2190(4) 0.0391(18) Uani 1 1 d U A .
C1A C 0.7371(8) -0.2252(7) 0.2945(6) 0.057(3) Uani 0.60 1 d PU A 1
H1A1 H 0.7946 -0.2450 0.2999 0.050 Uiso 0.60 1 calc PR A 1
H1A2 H 0.7037 -0.2680 0.3044 0.050 Uiso 0.60 1 calc PR A 1
C2A C 0.7467(16) -0.1528(13) 0.3513(13) 0.048(5) Uani 0.60 1 d PU A 1
H2A1 H 0.7771 -0.1699 0.4038 0.050 Uiso 0.60 1 calc PR A 1
H2A2 H 0.7807 -0.1107 0.3411 0.050 Uiso 0.60 1 calc PR A 1
N3A N 0.6599(10) -0.1246(9) 0.3398(8) 0.035(3) Uani 0.60 1 d PU A 1
H3A H 0.6666 -0.0743 0.3586 0.050 Uiso 0.60 1 calc PR A 1
C3A C 0.6170(12) -0.1696(11) 0.3810(11) 0.039(4) Uani 0.60 1 d PU A 1
H3A1 H 0.6609 -0.1857 0.4301 0.050 Uiso 0.60 1 calc PR A 1
H3A2 H 0.5916 -0.2172 0.3523 0.050 Uiso 0.60 1 calc PR A 1
C4A C 0.5440(7) -0.1225(7) 0.3942(5) 0.041(2) Uani 0.60 1 d PU A 1
C1A' C 0.7371(8) -0.2252(7) 0.2945(6) 0.057(3) Uani 0.40 1 d PU A 2
H1A3 H 0.7174 -0.2794 0.2937 0.050 Uiso 0.40 1 calc PR A 2
H1A4 H 0.7992 -0.2273 0.3032 0.050 Uiso 0.40 1 calc PR A 2
C2A' C 0.731(2) -0.1904(18) 0.354(2) 0.042(6) Uani 0.40 1 d PU A 2
H2A3 H 0.7686 -0.1442 0.3670 0.050 Uiso 0.40 1 calc PR A 2
H2A4 H 0.7509 -0.2263 0.3969 0.050 Uiso 0.40 1 calc PR A 2
N3A' N 0.6399(16) -0.1662(14) 0.3386(13) 0.033(4) Uani 0.40 1 d PU A 2
H3A' H 0.6077 -0.2110 0.3349 0.050 Uiso 0.40 1 calc PR A 2
C3A' C 0.6375(17) -0.1212(19) 0.4019(14) 0.039(4) Uani 0.40 1 d PU A 2
H3A3 H 0.6568 -0.0673 0.4000 0.050 Uiso 0.40 1 calc PR A 2
H3A4 H 0.6755 -0.1449 0.4500 0.050 Uiso 0.40 1 calc PR A 2
C4A' C 0.5440(7) -0.1225(7) 0.3942(5) 0.041(2) Uani 0.40 1 d PU A 2
C5A C 0.4886(7) -0.1738(6) 0.4079(5) 0.037(2) Uani 1 1 d U . .
H5A H 0.5004 -0.2278 0.4107 0.050 Uiso 1 1 calc R A 1
C6A C 0.4174(8) -0.1473(7) 0.4174(6) 0.046(3) Uani 1 1 d U A .
H6A H 0.3793 -0.1831 0.4261 0.050 Uiso 1 1 calc R . .
C7A C 0.3998(8) -0.0698(7) 0.4145(6) 0.050(3) Uani 1 1 d U . .
H7A H 0.3497 -0.0519 0.4212 0.050 Uiso 1 1 calc R A 1
C9A C 0.5253(7) -0.0447(6) 0.3917(5) 0.042(2) Uani 1 1 d U . .
H9A H 0.5628 -0.0087 0.3824 0.050 Uiso 1 1 calc R A 1
C8A C 0.4548(9) -0.0177(6) 0.4020(5) 0.048(2) Uani 0.60 1 d PU A 1
C10A C 0.4677(14) 0.0721(10) 0.4110(9) 0.038(4) Uani 0.60 1 d PU A 1
H10A H 0.4761 0.0880 0.4625 0.050 Uiso 0.60 1 calc PR A 1
H10B H 0.5193 0.0879 0.4016 0.050 Uiso 0.60 1 calc PR A 1
N4A N 0.3910(12) 0.1088(10) 0.3571(9) 0.041(4) Uani 0.60 1 d PU A 1
H4A H 0.3416 0.0864 0.3591 0.050 Uiso 0.60 1 calc PR A 1
C11A C 0.3980(10) 0.1946(6) 0.3819(6) 0.064(3) Uani 0.60 1 d PU A 1
H11A H 0.4036 0.1996 0.4345 0.050 Uiso 0.60 1 calc PR A 1
H11B H 0.4475 0.2208 0.3759 0.050 Uiso 0.60 1 calc PR A 1
C8A' C 0.4548(9) -0.0177(6) 0.4020(5) 0.048(2) Uani 0.40 1 d PU A 2
C10' C 0.403(2) 0.0611(16) 0.3983(16) 0.045(5) Uani 0.40 1 d PU A 2
H10C H 0.3401 0.0528 0.3702 0.050 Uiso 0.40 1 calc PR A 2
H10D H 0.4120 0.0789 0.4495 0.050 Uiso 0.40 1 calc PR A 2
N4A' N 0.4362(19) 0.1200(15) 0.3595(13) 0.042(4) Uani 0.40 1 d PU A 2
H4A' H 0.4961 0.1206 0.3768 0.050 Uiso 0.40 1 calc PR A 2
C11' C 0.3980(10) 0.1946(6) 0.3819(6) 0.064(3) Uani 0.40 1 d PU A 2
H11C H 0.3917 0.1835 0.4297 0.050 Uiso 0.40 1 calc PR A 2
H11D H 0.4416 0.2364 0.3920 0.050 Uiso 0.40 1 calc PR A 2
C12A C 0.3141(8) 0.2260(6) 0.3287(6) 0.054(3) Uani 1 1 d U . .
H12A H 0.2660 0.1968 0.3339 0.050 Uiso 1 1 calc R A 1
H12B H 0.3086 0.2811 0.3408 0.050 Uiso 1 1 calc R A 1
N2 N 0.3091(6) 0.2198(5) 0.2523(5) 0.0401(19) Uani 1 1 d U A .
C1B C 0.6418(7) -0.2522(6) 0.1632(6) 0.043(2) Uani 1 1 d U . .
H1B1 H 0.6785 -0.2985 0.1683 0.050 Uiso 1 1 calc R A .
H1B2 H 0.6258 -0.2313 0.1119 0.050 Uiso 1 1 calc R . .
C2B C 0.5606(7) -0.2751(6) 0.1750(6) 0.045(3) Uani 1 1 d U A .
H2B1 H 0.5245 -0.3095 0.1338 0.050 Uiso 1 1 calc R . .
H2B2 H 0.5764 -0.3038 0.2228 0.050 Uiso 1 1 calc R . .
N3B N 0.5117(5) -0.2052(4) 0.1769(4) 0.0325(18) Uani 1 1 d U A .
H3B H 0.4855 -0.1903 0.1269 0.039 Uiso 1 1 calc R . .
C3B C 0.4370(7) -0.2246(6) 0.1988(6) 0.037(2) Uani 1 1 d U . .
H3B1 H 0.4192 -0.2789 0.1848 0.050 Uiso 1 1 calc R A .
H3B2 H 0.4560 -0.2201 0.2539 0.050 Uiso 1 1 calc R . .
C4B C 0.3611(7) -0.1722(6) 0.1617(5) 0.034(2) Uani 1 1 d U A .
C5B C 0.3105(7) -0.1818(6) 0.0861(5) 0.038(2) Uani 1 1 d U . .
H5B H 0.3264 -0.2192 0.0578 0.050 Uiso 1 1 calc R A .
C6B C 0.2383(8) -0.1382(7) 0.0523(6) 0.049(3) Uani 1 1 d U A .
H6B H 0.2037 -0.1458 0.0007 0.050 Uiso 1 1 calc R . .
C7B C 0.2151(7) -0.0827(7) 0.0928(6) 0.045(3) Uani 1 1 d U . .
H7B H 0.1650 -0.0519 0.0689 0.050 Uiso 1 1 calc R A .
C8B C 0.2660(6) -0.0719(6) 0.1696(5) 0.033(2) Uani 1 1 d U A .
C9B C 0.3372(6) -0.1165(6) 0.2020(5) 0.032(2) Uani 1 1 d U . .
H9B H 0.3719 -0.1095 0.2537 0.050 Uiso 1 1 calc R A .
C10B C 0.2388(7) -0.0122(6) 0.2126(6) 0.038(2) Uani 1 1 d U . .
H10C' H 0.1762 -0.0182 0.2008 0.050 Uiso 1 1 calc R A .
H10D' H 0.2698 -0.0220 0.2669 0.050 Uiso 1 1 calc R . .
N4B N 0.2559(5) 0.0693(5) 0.1960(4) 0.0355(18) Uani 1 1 d U A .
H4B H 0.2439 0.0697 0.1449 0.043 Uiso 1 1 calc R . .
C11B C 0.1929(7) 0.1242(6) 0.2054(7) 0.051(3) Uani 1 1 d U . .
H11C' H 0.1900 0.1163 0.2551 0.050 Uiso 1 1 calc R A .
H11D' H 0.1348 0.1143 0.1664 0.050 Uiso 1 1 calc R . .
C12B C 0.2195(7) 0.2056(6) 0.1991(6) 0.048(3) Uani 1 1 d U A .
H12C H 0.2152 0.2153 0.1474 0.050 Uiso 1 1 calc R . .
H12D H 0.1801 0.2420 0.2097 0.050 Uiso 1 1 calc R . .
C1C C 0.7507(7) -0.1464(7) 0.1931(6) 0.043(2) Uani 1 1 d U . .
H1C1 H 0.8009 -0.1281 0.2371 0.050 Uiso 1 1 calc R A .
H1C2 H 0.7725 -0.1800 0.1627 0.050 Uiso 1 1 calc R . .
C2C C 0.7038(7) -0.0777(6) 0.1469(6) 0.046(3) Uani 1 1 d U A .
H2C1 H 0.7438 -0.0463 0.1319 0.050 Uiso 1 1 calc R . .
H2C2 H 0.6557 -0.0955 0.1010 0.050 Uiso 1 1 calc R . .
N3C N 0.6694(5) -0.0302(5) 0.1945(5) 0.0387(19) Uani 1 1 d U A .
H3C H 0.6272 0.0010 0.1604 0.046 Uiso 1 1 calc R . .
C3C C 0.7324(7) 0.0241(6) 0.2424(6) 0.044(3) Uani 1 1 d U . .
H3C1 H 0.7498 0.0600 0.2109 0.050 Uiso 1 1 calc R A .
H3C2 H 0.7845 -0.0049 0.2747 0.050 Uiso 1 1 calc R . .
C4C C 0.6986(6) 0.0704(5) 0.2913(6) 0.033(2) Uani 1 1 d U A .
C5C C 0.7370(7) 0.0623(6) 0.3692(6) 0.041(3) Uani 1 1 d U . .
H5C H 0.7813 0.0252 0.3916 0.050 Uiso 1 1 calc R A .
C6C C 0.7084(7) 0.1102(6) 0.4133(6) 0.044(3) Uani 1 1 d U A .
H6C H 0.7339 0.1052 0.4663 0.050 Uiso 1 1 calc R . .
C7C C 0.6458(7) 0.1632(6) 0.3826(6) 0.040(2) Uani 1 1 d U . .
H7C H 0.6282 0.1949 0.4143 0.050 Uiso 1 1 calc R A .
C8C C 0.6058(6) 0.1723(5) 0.3044(6) 0.032(2) Uani 1 1 d U A .
C9C C 0.6344(6) 0.1255(5) 0.2597(5) 0.030(2) Uani 1 1 d U . .
H9C H 0.6096 0.1314 0.2068 0.050 Uiso 1 1 calc R A .
C10C C 0.5382(7) 0.2349(6) 0.2692(6) 0.044(2) Uani 1 1 d U . .
H10E H 0.5284 0.2638 0.3095 0.050 Uiso 1 1 calc R A .
H10F H 0.5604 0.2719 0.2419 0.050 Uiso 1 1 calc R . .
N4C N 0.4547(5) 0.2030(5) 0.2168(4) 0.0349(18) Uani 1 1 d U A .
H4C H 0.4671 0.1794 0.1789 0.042 Uiso 1 1 calc R . .
C11C C 0.3917(7) 0.2645(6) 0.1794(6) 0.043(3) Uani 1 1 d U . .
H11E H 0.3482 0.2448 0.1317 0.050 Uiso 1 1 calc R A .
H11F H 0.4217 0.3092 0.1679 0.050 Uiso 1 1 calc R . .
C12C C 0.3482(8) 0.2897(6) 0.2302(6) 0.046(3) Uani 1 1 d U A .
H12E H 0.3025 0.3280 0.2042 0.050 Uiso 1 1 calc R . .
H12F H 0.3908 0.3146 0.2756 0.050 Uiso 1 1 calc R . .
C1 C 0.4606(7) 0.0050(6) 0.1876(6) 0.036(2) Uani 0.60 1 d PU A 1
O1 O 0.4976(7) -0.0419(7) 0.1749(7) 0.034(3) Uiso 0.60 1 d PU A 1
O2 O 0.4542(6) 0.0307(6) 0.2484(6) 0.026(2) Uiso 0.60 1 d PU A 1
O3 O 0.3952(7) 0.0466(6) 0.1278(6) 0.036(3) Uiso 0.60 1 d PU A 1
C2 C 0.3941(10) 0.0153(7) 0.0535(6) 0.071(4) Uani 0.60 1 d PU A 1
H2A H 0.4449 0.0344 0.0456 0.050 Uiso 0.60 1 calc PR A 1
H2B H 0.3416 0.0330 0.0124 0.050 Uiso 0.60 1 calc PR A 1
H2C H 0.3951 -0.0415 0.0548 0.050 Uiso 0.60 1 calc PR A 1
C1' C 0.4606(7) 0.0050(6) 0.1876(6) 0.036(2) Uani 0.40 1 d PU A 2
O1' O 0.5227(10) -0.0385(9) 0.2440(8) 0.029(4) Uiso 0.40 1 d PU A 2
O2' O 0.4203(11) 0.0484(10) 0.1915(10) 0.035(4) Uiso 0.40 1 d PU A 2
O3' O 0.4745(10) -0.0236(9) 0.1242(9) 0.031(4) Uiso 0.40 1 d PU A 2
C2' C 0.3941(10) 0.0153(7) 0.0535(6) 0.071(4) Uani 0.40 1 d PU A 2
H2'1 H 0.3529 -0.0253 0.0266 0.050 Uiso 0.40 1 calc PR A 2
H2'2 H 0.4167 0.0402 0.0193 0.050 Uiso 0.40 1 calc PR A 2
H2'3 H 0.3650 0.0540 0.0725 0.050 Uiso 0.40 1 calc PR A 2
Cl1 Cl 0.55344(19) 0.17606(17) 0.04160(15) 0.0452(7) Uani 1 1 d DU . .
O11 O 0.5063(5) 0.1996(5) 0.0855(4) 0.065(2) Uani 1 1 d DU . .
O12 O 0.4964(5) 0.1419(5) -0.0266(4) 0.059(2) Uani 1 1 d DU . .
O13 O 0.6171(6) 0.1227(6) 0.0821(4) 0.092(3) Uani 1 1 d DU . .
O14 O 0.5902(6) 0.2421(5) 0.0227(5) 0.086(3) Uani 1 1 d DU . .
Cl2 Cl 0.3238(2) 0.5482(2) 0.0829(2) 0.0675(10) Uani 0.60 1 d PDU B 1
O21 O 0.3235(6) 0.4708(5) 0.1068(6) 0.101(3) Uani 0.60 1 d PDU B 1
O22 O 0.2461(10) 0.5802(11) 0.0805(11) 0.108(6) Uani 0.60 1 d PDU B 1
O23 O 0.3399(14) 0.5476(11) 0.0194(9) 0.102(6) Uani 0.60 1 d PDU B 1
O24 O 0.3904(12) 0.5845(10) 0.1441(9) 0.115(7) Uani 0.60 1 d PDU B 1
Cl2' Cl 0.3238(2) 0.5482(2) 0.0829(2) 0.0675(10) Uani 0.40 1 d PDU C 2
O21' O 0.3235(6) 0.4708(5) 0.1068(6) 0.101(3) Uani 0.40 1 d PDU C 2
O22' O 0.314(2) 0.6042(14) 0.1283(16) 0.135(10) Uani 0.40 1 d PDU C 2
O23' O 0.2483(14) 0.5541(14) 0.0132(11) 0.107(8) Uani 0.40 1 d PDU C 2
O24' O 0.3947(15) 0.5676(18) 0.064(2) 0.127(10) Uani 0.40 1 d PDU C 2
Cl3 Cl 0.3537(5) -0.3545(4) 0.5164(4) 0.0417(19) Uiso 0.40 1 d PDU D 1
O31 O 0.3839(12) -0.3716(11) 0.5940(7) 0.185(8) Uiso 0.40 1 d PDU D 1
O32 O 0.4191(10) -0.3032(8) 0.5108(10) 0.168(7) Uiso 0.40 1 d PDU D 1
O33 O 0.361(2) -0.4216(11) 0.4772(14) 0.132(11) Uiso 0.40 1 d PDU D 1
O34 O 0.2779(13) -0.3125(17) 0.4815(17) 0.137(13) Uiso 0.40 1 d PDU D 1
Cl3A' Cl 0.3924(8) -0.3747(6) 0.5249(5) 0.061(3) Uiso 0.30 1 d PDU E 2
O31A' O 0.3839(12) -0.3716(11) 0.5940(7) 0.185(8) Uiso 0.30 1 d PDU E 2
O32A' O 0.4191(10) -0.3032(8) 0.5108(10) 0.168(7) Uiso 0.30 1 d PDU E 2
O33A' O 0.3074(14) -0.394(2) 0.4748(14) 0.111(13) Uiso 0.30 1 d PDU E 2
O34A' O 0.4518(19) -0.4283(14) 0.5174(19) 0.206(16) Uiso 0.30 1 d PDU E 2
Cl3B' Cl 0.2785(10) -0.3347(9) 0.5044(9) 0.060(5) Uiso 0.20 1 d PDU F 3
O31B' O 0.3149(17) -0.2744(13) 0.4772(14) 0.027(7) Uiso 0.20 1 d PDU F 3
O32B' O 0.2063(17) -0.306(2) 0.516(2) 0.079(13) Uiso 0.20 1 d PDU F 3
O33B' O 0.252(3) -0.3912(18) 0.4486(17) 0.102(17) Uiso 0.20 1 d PDU F 3
O34B' O 0.3357(16) -0.3641(15) 0.5744(11) 0.023(7) Uiso 0.20 1 d PDU F 3
Cl3C' Cl 0.4485(14) -0.3645(13) 0.5621(12) 0.108(12) Uiso 0.10 1 d PDU G 4
O31C' O 0.3839(12) -0.3716(11) 0.5940(7) 0.185(8) Uiso 0.10 1 d PDU G 4
O32C' O 0.4191(10) -0.3032(8) 0.5108(10) 0.168(7) Uiso 0.10 1 d PDU G 4
O33C' O 0.5285(17) -0.355(3) 0.618(2) 0.07(2) Uiso 0.10 1 d PDU G 4
O34C' O 0.4518(19) -0.4283(14) 0.5174(19) 0.206(16) Uiso 0.10 1 d PDU G 4
N11 N 0.4279(8) 0.5811(8) -0.1482(7) 0.100(5) Uani 1 1 d U . .
C12 C 0.4752(9) 0.5926(8) -0.0882(8) 0.069(4) Uani 1 1 d U . .
C13 C 0.5379(9) 0.6081(9) -0.0148(7) 0.084(5) Uani 1 1 d U . .
H13A H 0.5589 0.6614 -0.0125 0.050 Uiso 1 1 calc R . .
H13B H 0.5864 0.5720 -0.0034 0.050 Uiso 1 1 calc R . .
H13C H 0.5114 0.6014 0.0220 0.050 Uiso 1 1 calc R . .
N21 N 0.5734(12) -0.3590(12) 0.3492(9) 0.089(6) Uani 0.75 1 d PU . .
C22 C 0.5536(13) -0.4188(14) 0.3249(10) 0.068(5) Uani 0.75 1 d PU . .
C23 C 0.5226(13) -0.4982(11) 0.2917(12) 0.090(6) Uani 0.75 1 d PU . .
H23A H 0.4607 -0.4960 0.2606 0.050 Uiso 0.75 1 calc PR . .
H23B H 0.5328 -0.5358 0.3322 0.050 Uiso 0.75 1 calc PR . .
H23C H 0.5544 -0.5141 0.2609 0.050 Uiso 0.75 1 calc PR . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1' Ni1 N3A 87.6(6) . . ?
O1' Ni1 O1 35.9(5) . . ?
N3A Ni1 O1 123.5(5) . . ?
O1' Ni1 N3B 101.4(5) . . ?
N3A Ni1 N3B 114.8(5) . . ?
O1 Ni1 N3B 86.3(4) . . ?
O1' Ni1 N1 173.3(5) . . ?
N3A Ni1 N1 87.2(5) . . ?
O1 Ni1 N1 148.9(4) . . ?
N3B Ni1 N1 84.6(3) . . ?
O1' Ni1 N3C 92.8(5) . . ?
N3A Ni1 N3C 104.9(5) . . ?
O1 Ni1 N3C 82.7(4) . . ?
N3B Ni1 N3C 138.1(3) . . ?
N1 Ni1 N3C 84.5(3) . . ?
O1' Ni1 N3A' 94.6(7) . . ?
N3A Ni1 N3A' 21.2(6) . . ?
O1 Ni1 N3A' 128.3(7) . . ?
N3B Ni1 N3A' 93.7(7) . . ?
N1 Ni1 N3A' 82.0(7) . . ?
N3C Ni1 N3A' 124.4(7) . . ?
O1' Ni1 Ni2 6.4(4) . . ?
N3A Ni1 Ni2 93.2(4) . . ?
O1 Ni1 Ni2 30.4(3) . . ?
N3B Ni1 Ni2 101.9(2) . . ?
N1 Ni1 Ni2 172.5(2) . . ?
N3C Ni1 Ni2 88.2(2) . . ?
N3A' Ni1 Ni2 100.9(6) . . ?
O2' Ni2 O2 31.3(5) . . ?
O2' Ni2 N4A' 116.9(9) . . ?
O2 Ni2 N4A' 85.9(8) . . ?
O2' Ni2 N2 152.8(6) . . ?
O2 Ni2 N2 174.3(4) . . ?
N4A' Ni2 N2 89.4(8) . . ?
O2' Ni2 N4A 125.0(7) . . ?
O2 Ni2 N4A 94.6(5) . . ?
N4A' Ni2 N4A 21.3(8) . . ?
N2 Ni2 N4A 82.0(5) . . ?
O2' Ni2 N4B 88.3(5) . . ?
O2 Ni2 N4B 100.2(4) . . ?
N4A' Ni2 N4B 117.7(8) . . ?
N2 Ni2 N4B 84.8(3) . . ?
N4A Ni2 N4B 96.9(6) . . ?
O2' Ni2 N4C 84.4(5) . . ?
O2 Ni2 N4C 94.5(4) . . ?
N4A' Ni2 N4C 102.0(8) . . ?
N2 Ni2 N4C 83.4(3) . . ?
N4A Ni2 N4C 120.6(6) . . ?
N4B Ni2 N4C 138.4(3) . . ?
O2' Ni2 Ni1 26.5(5) . . ?
O2 Ni2 Ni1 6.5(3) . . ?
N4A' Ni2 Ni1 90.5(7) . . ?
N2 Ni2 Ni1 172.3(2) . . ?
N4A Ni2 Ni1 100.5(5) . . ?
N4B Ni2 Ni1 102.0(2) . . ?
N4C Ni2 Ni1 89.0(2) . . ?
C1A N1 C1B 112.7(9) . . ?
C1A N1 C1C 111.5(9) . . ?
C1B N1 C1C 112.1(8) . . ?
C1A N1 Ni1 106.9(6) . . ?
C1B N1 Ni1 105.7(6) . . ?
C1C N1 Ni1 107.4(6) . . ?
N1 C1A C2A 104.6(11) . . ?
N3A C2A C1A 108.6(16) . . ?
C2A N3A C3A 113.9(15) . . ?
C2A N3A Ni1 104.3(12) . . ?
C3A N3A Ni1 117.8(13) . . ?
N3A C3A C4A 112.8(14) . . ?
C9A C4A C5A 118.0(10) . . ?
C9A C4A C3A 132.9(12) . . ?
C5A C4A C3A 109.0(11) . . ?
C3A' N3A' C2A' 110(2) . . ?
C3A' N3A' Ni1 121.3(18) . . ?
C2A' N3A' Ni1 102.3(19) . . ?
C6A C5A C4A 120.3(10) . . ?
C5A C6A C7A 120.8(11) . . ?
C6A C7A C8A 119.8(11) . . ?
C8A C9A C4A 122.0(11) . . ?
C9A C8A C7A 119.0(10) . . ?
C9A C8A C10A 105.4(13) . . ?
C7A C8A C10A 134.5(13) . . ?
N4A C10A C8A 107.7(15) . . ?
C10A N4A C11A 104.7(13) . . ?
C10A N4A Ni2 119.7(12) . . ?
C11A N4A Ni2 100.6(9) . . ?
C12A C11A N4A 101.3(11) . . ?
C10' N4A' Ni2 116(2) . . ?
N2 C12A C11A 110.1(9) . . ?
C12A N2 C12B 111.4(9) . . ?
C12A N2 C12C 111.6(9) . . ?
C12B N2 C12C 111.8(8) . . ?
C12A N2 Ni2 107.9(6) . . ?
C12B N2 Ni2 105.2(6) . . ?
C12C N2 Ni2 108.6(6) . . ?
N1 C1B C2B 110.3(8) . . ?
N3B C2B C1B 109.5(8) . . ?
C2B N3B C3B 111.0(8) . . ?
C2B N3B Ni1 108.7(6) . . ?
C3B N3B Ni1 122.9(6) . . ?
C4B C3B N3B 112.1(8) . . ?
C5B C4B C9B 118.8(10) . . ?
C5B C4B C3B 119.5(9) . . ?
C9B C4B C3B 121.6(9) . . ?
C6B C5B C4B 120.7(10) . . ?
C5B C6B C7B 120.2(10) . . ?
C6B C7B C8B 119.9(11) . . ?
C9B C8B C7B 118.7(10) . . ?
C9B C8B C10B 122.4(9) . . ?
C7B C8B C10B 118.9(10) . . ?
C8B C9B C4B 121.8(9) . . ?
N4B C10B C8B 113.6(8) . . ?
C11B N4B C10B 111.7(8) . . ?
C11B N4B Ni2 106.6(6) . . ?
C10B N4B Ni2 122.6(6) . . ?
N4B C11B C12B 109.9(8) . . ?
N2 C12B C11B 110.8(9) . . ?
C2C C1C N1 110.4(8) . . ?
N3C C2C C1C 107.5(8) . . ?
C3C N3C C2C 112.7(8) . . ?
C3C N3C Ni1 127.7(7) . . ?
C2C N3C Ni1 101.0(6) . . ?
N3C C3C C4C 112.7(9) . . ?
C9C C4C C5C 119.9(9) . . ?
C9C C4C C3C 120.2(9) . . ?
C5C C4C C3C 119.7(9) . . ?
C4C C5C C6C 118.4(10) . . ?
C7C C6C C5C 121.7(10) . . ?
C6C C7C C8C 121.2(10) . . ?
C9C C8C C7C 117.7(9) . . ?
C9C C8C C10C 120.6(9) . . ?
C7C C8C C10C 121.6(9) . . ?
C4C C9C C8C 121.2(9) . . ?
N4C C10C C8C 112.8(8) . . ?
C11C N4C C10C 112.1(8) . . ?
C11C N4C Ni2 102.3(6) . . ?
C10C N4C Ni2 125.1(6) . . ?
N4C C11C C12C 108.9(8) . . ?
C11C C12C N2 109.3(8) . . ?
O1 C1 O2 134.5(13) . . ?
O1 C1 O3 120.5(11) . . ?
O2 C1 O3 104.6(10) . . ?
C1 O1 Ni1 141.2(11) . . ?
C1 O2 Ni2 121.1(8) . . ?
C1 O3 C2 107.9(10) . . ?
O13 Cl1 O14 111.2(6) . . ?
O13 Cl1 O12 109.9(6) . . ?
O14 Cl1 O12 107.4(5) . . ?
O13 Cl1 O11 109.6(5) . . ?
O14 Cl1 O11 108.9(5) . . ?
O12 Cl1 O11 109.9(5) . . ?
O23 Cl2 O22 118.9(12) . . ?
O23 Cl2 O21 108.4(9) . . ?
O22 Cl2 O21 105.1(9) . . ?
O23 Cl2 O24 113.0(12) . . ?
O22 Cl2 O24 106.1(11) . . ?
O21 Cl2 O24 104.2(9) . . ?
O34 Cl3 O33 114.7(16) . . ?
O34 Cl3 O31 120.4(15) . . ?
O33 Cl3 O31 109.2(13) . . ?
O34 Cl3 O32 102.9(14) . . ?
O33 Cl3 O32 103.8(13) . . ?
O31 Cl3 O32 103.6(9) . . ?
O34A' Cl3A' O33A' 109.9(16) . . ?
O33B' Cl3B' O32B' 109.3(19) . . ?
O33B' Cl3B' O31B' 106.4(17) . . ?
O32B' Cl3B' O31B' 109.3(17) . . ?
O33B' Cl3B' O34B' 112.8(18) . . ?
O32B' Cl3B' O34B' 106.1(16) . . ?
O31B' Cl3B' O34B' 113.0(16) . . ?
N11 C12 C13 176.8(17) . . ?
N21 C22 C23 177(2) . . ?
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 O1' 1.962(15) . ?
Ni1 N3A 2.030(14) . ?
Ni1 O1 2.049(12) . ?
Ni1 N3B 2.081(8) . ?
Ni1 N1 2.085(8) . ?
Ni1 N3C 2.139(8) . ?
Ni1 N3A' 2.18(2) . ?
Ni1 Ni2 5.6287(18) . ?
Ni2 O2' 1.941(18) . ?
Ni2 O2 2.010(10) . ?
Ni2 N4A' 2.03(2) . ?
Ni2 N2 2.084(8) . ?
Ni2 N4A 2.093(16) . ?
Ni2 N4B 2.102(8) . ?
Ni2 N4C 2.121(8) . ?
N1 C1A 1.475(13) . ?
N1 C1B 1.489(12) . ?
N1 C1C 1.511(13) . ?
C1A C2A 1.63(3) . ?
C2A N3A 1.47(3) . ?
N3A C3A 1.48(2) . ?
C3A C4A 1.57(2) . ?
C4A C9A 1.375(15) . ?
C4A C5A 1.381(14) . ?
C2A' N3A' 1.50(4) . ?
N3A' C3A' 1.46(3) . ?
C5A C6A 1.357(14) . ?
C6A C7A 1.365(15) . ?
C7A C8A 1.376(16) . ?
C9A C8A 1.357(15) . ?
C8A C10A 1.56(2) . ?
C10A N4A 1.45(2) . ?
N4A C11A 1.546(19) . ?
C11A C12A 1.488(16) . ?
C10' N4A' 1.50(4) . ?
C12A N2 1.453(12) . ?
N2 C12B 1.477(14) . ?
N2 C12C 1.511(13) . ?
C1B C2B 1.520(14) . ?
C2B N3B 1.467(12) . ?
N3B C3B 1.509(11) . ?
C3B C4B 1.499(14) . ?
C4B C5B 1.389(13) . ?
C4B C9B 1.390(13) . ?
C5B C6B 1.359(15) . ?
C6B C7B 1.385(15) . ?
C7B C8B 1.411(14) . ?
C8B C9B 1.354(13) . ?
C8B C10B 1.503(13) . ?
C10B N4B 1.494(12) . ?
N4B C11B 1.481(12) . ?
C11B C12B 1.494(14) . ?
C1C C2C 1.510(14) . ?
C2C N3C 1.504(12) . ?
N3C C3C 1.447(13) . ?
C3C C4C 1.507(14) . ?
C4C C9C 1.388(13) . ?
C4C C5C 1.398(13) . ?
C5C C6C 1.401(14) . ?
C6C C7C 1.345(14) . ?
C7C C8C 1.407(14) . ?
C8C C9C 1.398(13) . ?
C8C C10C 1.522(14) . ?
C10C N4C 1.482(13) . ?
N4C C11C 1.476(12) . ?
C11C C12C 1.499(13) . ?
C1 O1 1.104(13) . ?
C1 O2 1.301(14) . ?
C1 O3 1.440(15) . ?
O3 C2 1.530(15) . ?
Cl1 O13 1.398(8) . ?
Cl1 O14 1.410(8) . ?
Cl1 O12 1.424(7) . ?
Cl1 O11 1.426(7) . ?
Cl2 O23 1.356(11) . ?
Cl2 O22 1.401(11) . ?
Cl2 O21 1.414(8) . ?
Cl2 O24 1.421(11) . ?
Cl3 O34 1.391(13) . ?
Cl3 O33 1.412(13) . ?
Cl3 O31 1.419(12) . ?
Cl3 O32 1.446(12) . ?
Cl3A' O34A' 1.408(13) . ?
Cl3A' O33A' 1.419(14) . ?
Cl3B' O33B' 1.395(14) . ?
Cl3B' O32B' 1.408(14) . ?
Cl3B' O31B' 1.408(14) . ?
Cl3B' O34B' 1.416(14) . ?
Cl3C' O33C' 1.368(15) . ?
N11 C12 1.141(16) . ?
C12 C13 1.429(18) . ?
N21 C22 1.13(2) . ?
C22 C23 1.52(3) . ?
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
N4A H4A O22 0.93 2.21 3.02(2) 146.2 2_545
N3B H3B O12 0.93 2.24 3.060(10) 146.8 3_655
N4B H4B O33# 0.93 1.96 2.83(3) 156.2 2
N4B H4B O33' 0.93 2.23 3.12(3) 161.1 2
N4B H4B O33 0.93 2.34 3.17(3) 147.5 2
N4C H4C O11 0.93 2.18 2.986(10) 144.8 .
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
O1' Ni1 Ni2 O2' -147(4) . . . . ?
N3A Ni1 Ni2 O2' -177.7(12) . . . . ?
O1 Ni1 Ni2 O2' -1.1(13) . . . . ?
N3B Ni1 Ni2 O2' -61.5(11) . . . . ?
N1 Ni1 Ni2 O2' 90(2) . . . . ?
N3C Ni1 Ni2 O2' 77.5(11) . . . . ?
N3A' Ni1 Ni2 O2' -157.7(13) . . . . ?
O1' Ni1 Ni2 O2 -13(5) . . . . ?
N3A Ni1 Ni2 O2 -43(3) . . . . ?
O1 Ni1 Ni2 O2 133(3) . . . . ?
N3B Ni1 Ni2 O2 73(3) . . . . ?
N1 Ni1 Ni2 O2 -136(3) . . . . ?
N3C Ni1 Ni2 O2 -148(3) . . . . ?
N3A' Ni1 Ni2 O2 -24(3) . . . . ?
O1' Ni1 Ni2 N4A' 32(4) . . . . ?
N3A Ni1 Ni2 N4A' 1.1(9) . . . . ?
O1 Ni1 Ni2 N4A' 177.7(10) . . . . ?
N3B Ni1 Ni2 N4A' 117.2(8) . . . . ?
N1 Ni1 Ni2 N4A' -91.3(19) . . . . ?
N3C Ni1 Ni2 N4A' -103.8(8) . . . . ?
N3A' Ni1 Ni2 N4A' 21.0(10) . . . . ?
O1' Ni1 Ni2 N2 121(4) . . . . ?
N3A Ni1 Ni2 N2 90.2(18) . . . . ?
O1 Ni1 Ni2 N2 -93.2(19) . . . . ?
N3B Ni1 Ni2 N2 -153.6(18) . . . . ?
N1 Ni1 Ni2 N2 -2(2) . . . . ?
N3C Ni1 Ni2 N2 -14.6(18) . . . . ?
N3A' Ni1 Ni2 N2 110.2(19) . . . . ?
O1' Ni1 Ni2 N4A 13(4) . . . . ?
N3A Ni1 Ni2 N4A -17.9(7) . . . . ?
O1 Ni1 Ni2 N4A 158.7(8) . . . . ?
N3B Ni1 Ni2 N4A 98.2(6) . . . . ?
N1 Ni1 Ni2 N4A -110.3(18) . . . . ?
N3C Ni1 Ni2 N4A -122.7(6) . . . . ?
N3A' Ni1 Ni2 N4A 2.0(9) . . . . ?
O1' Ni1 Ni2 N4B -87(4) . . . . ?
N3A Ni1 Ni2 N4B -117.4(5) . . . . ?
O1 Ni1 Ni2 N4B 59.2(6) . . . . ?
N3B Ni1 Ni2 N4B -1.2(3) . . . . ?
N1 Ni1 Ni2 N4B 150.3(18) . . . . ?
N3C Ni1 Ni2 N4B 137.8(3) . . . . ?
N3A' Ni1 Ni2 N4B -97.4(7) . . . . ?
O1' Ni1 Ni2 N4C 134(4) . . . . ?
N3A Ni1 Ni2 N4C 103.1(5) . . . . ?
O1 Ni1 Ni2 N4C -80.3(6) . . . . ?
N3B Ni1 Ni2 N4C -140.8(3) . . . . ?
N1 Ni1 Ni2 N4C 10.7(18) . . . . ?
N3C Ni1 Ni2 N4C -1.8(3) . . . . ?
N3A' Ni1 Ni2 N4C 123.0(7) . . . . ?
O1' Ni1 N1 C1A 52(4) . . . . ?
N3A Ni1 N1 C1A 12.4(8) . . . . ?
O1 Ni1 N1 C1A -176.4(8) . . . . ?
N3B Ni1 N1 C1A -102.8(7) . . . . ?
N3C Ni1 N1 C1A 117.7(7) . . . . ?
N3A' Ni1 N1 C1A -8.3(10) . . . . ?
Ni2 Ni1 N1 C1A 105.2(18) . . . . ?
O1' Ni1 N1 C1B 172(4) . . . . ?
N3A Ni1 N1 C1B 132.8(8) . . . . ?
O1 Ni1 N1 C1B -56.0(10) . . . . ?
N3B Ni1 N1 C1B 17.6(6) . . . . ?
N3C Ni1 N1 C1B -122.0(7) . . . . ?
N3A' Ni1 N1 C1B 112.1(9) . . . . ?
Ni2 Ni1 N1 C1B -134.5(16) . . . . ?
O1' Ni1 N1 C1C -68(4) . . . . ?
N3A Ni1 N1 C1C -107.4(7) . . . . ?
O1 Ni1 N1 C1C 63.8(10) . . . . ?
N3B Ni1 N1 C1C 137.4(6) . . . . ?
N3C Ni1 N1 C1C -2.1(6) . . . . ?
N3A' Ni1 N1 C1C -128.1(9) . . . . ?
Ni2 Ni1 N1 C1C -15(2) . . . . ?
C1B N1 C1A C2A -154.2(12) . . . . ?
C1C N1 C1A C2A 78.7(13) . . . . ?
Ni1 N1 C1A C2A -38.4(13) . . . . ?
N1 C1A C2A N3A 59.3(17) . . . . ?
C1A C2A N3A C3A 83(2) . . . . ?
C1A C2A N3A Ni1 -47.0(16) . . . . ?
O1' Ni1 N3A C2A -155.5(13) . . . . ?
O1 Ni1 N3A C2A -154.3(11) . . . . ?
N3B Ni1 N3A C2A 103.0(12) . . . . ?
N1 Ni1 N3A C2A 20.3(12) . . . . ?
N3C Ni1 N3A C2A -63.3(13) . . . . ?
N3A' Ni1 N3A C2A 95(3) . . . . ?
Ni2 Ni1 N3A C2A -152.3(12) . . . . ?
O1' Ni1 N3A C3A 77.1(14) . . . . ?
O1 Ni1 N3A C3A 78.3(15) . . . . ?
N3B Ni1 N3A C3A -24.3(15) . . . . ?
N1 Ni1 N3A C3A -107.1(14) . . . . ?
N3C Ni1 N3A C3A 169.4(13) . . . . ?
N3A' Ni1 N3A C3A -32(2) . . . . ?
Ni2 Ni1 N3A C3A 80.4(14) . . . . ?
C2A N3A C3A C4A 157.7(15) . . . . ?
Ni1 N3A C3A C4A -79.7(18) . . . . ?
N3A C3A C4A C9A -18(2) . . . . ?
N3A C3A C4A C5A 159.2(13) . . . . ?
O1' Ni1 N3A' C3A' -25(2) . . . . ?
N3A Ni1 N3A' C3A' 47(2) . . . . ?
O1 Ni1 N3A' C3A' -38(3) . . . . ?
N3B Ni1 N3A' C3A' -126(2) . . . . ?
N1 Ni1 N3A' C3A' 150(2) . . . . ?
N3C Ni1 N3A' C3A' 72(2) . . . . ?
Ni2 Ni1 N3A' C3A' -23(2) . . . . ?
O1' Ni1 N3A' C2A' -147.3(17) . . . . ?
N3A Ni1 N3A' C2A' -76(3) . . . . ?
O1 Ni1 N3A' C2A' -160.9(14) . . . . ?
N3B Ni1 N3A' C2A' 110.9(17) . . . . ?
N1 Ni1 N3A' C2A' 26.9(16) . . . . ?
N3C Ni1 N3A' C2A' -50.7(19) . . . . ?
Ni2 Ni1 N3A' C2A' -146.1(16) . . . . ?
C9A C4A C5A C6A 1.0(15) . . . . ?
C3A C4A C5A C6A -176.7(11) . . . . ?
C4A C5A C6A C7A -0.9(16) . . . . ?
C5A C6A C7A C8A 0.0(16) . . . . ?
C5A C4A C9A C8A -0.1(15) . . . . ?
C3A C4A C9A C8A 176.8(13) . . . . ?
C4A C9A C8A C7A -0.8(16) . . . . ?
C4A C9A C8A C10A 168.8(10) . . . . ?
C6A C7A C8A C9A 0.9(16) . . . . ?
C6A C7A C8A C10A -165.0(14) . . . . ?
C9A C8A C10A N4A 126.4(14) . . . . ?
C7A C8A C10A N4A -66.4(19) . . . . ?
C8A C10A N4A C11A 166.4(12) . . . . ?
C8A C10A N4A Ni2 -81.9(17) . . . . ?
O2' Ni2 N4A C10A 34.3(18) . . . . ?
O2 Ni2 N4A C10A 26.3(15) . . . . ?
N4A' Ni2 N4A C10A -40(2) . . . . ?
N2 Ni2 N4A C10A -149.2(15) . . . . ?
N4B Ni2 N4A C10A 127.1(14) . . . . ?
N4C Ni2 N4A C10A -71.7(15) . . . . ?
Ni1 Ni2 N4A C10A 23.4(15) . . . . ?
O2' Ni2 N4A C11A 148.1(10) . . . . ?
O2 Ni2 N4A C11A 140.1(10) . . . . ?
N4A' Ni2 N4A C11A 74(3) . . . . ?
N2 Ni2 N4A C11A -35.3(10) . . . . ?
N4B Ni2 N4A C11A -119.0(10) . . . . ?
N4C Ni2 N4A C11A 42.2(12) . . . . ?
Ni1 Ni2 N4A C11A 137.3(9) . . . . ?
C10A N4A C11A C12A -175.0(13) . . . . ?
Ni2 N4A C11A C12A 60.2(11) . . . . ?
O2' Ni2 N4A' C10' -84(2) . . . . ?
O2 Ni2 N4A' C10' -80(2) . . . . ?
N2 Ni2 N4A' C10' 103(2) . . . . ?
N4A Ni2 N4A' C10' 34(2) . . . . ?
N4B Ni2 N4A' C10' 19(2) . . . . ?
N4C Ni2 N4A' C10' -174(2) . . . . ?
Ni1 Ni2 N4A' C10' -85(2) . . . . ?
N4A C11A C12A N2 -62.8(13) . . . . ?
C11A C12A N2 C12B 146.9(9) . . . . ?
C11A C12A N2 C12C -87.4(11) . . . . ?
C11A C12A N2 Ni2 31.8(11) . . . . ?
O2' Ni2 N2 C12A 177.5(12) . . . . ?
O2 Ni2 N2 C12A -50(4) . . . . ?
N4A' Ni2 N2 C12A -16.4(11) . . . . ?
N4A Ni2 N2 C12A 3.7(9) . . . . ?
N4B Ni2 N2 C12A 101.4(8) . . . . ?
N4C Ni2 N2 C12A -118.6(8) . . . . ?
Ni1 Ni2 N2 C12A -105.6(17) . . . . ?
O2' Ni2 N2 C12B 58.5(14) . . . . ?
O2 Ni2 N2 C12B -169(3) . . . . ?
N4A' Ni2 N2 C12B -135.4(10) . . . . ?
N4A Ni2 N2 C12B -115.3(8) . . . . ?
N4B Ni2 N2 C12B -17.6(6) . . . . ?
N4C Ni2 N2 C12B 122.4(6) . . . . ?
Ni1 Ni2 N2 C12B 135.4(16) . . . . ?
O2' Ni2 N2 C12C -61.4(14) . . . . ?
O2 Ni2 N2 C12C 71(4) . . . . ?
N4A' Ni2 N2 C12C 104.7(10) . . . . ?
N4A Ni2 N2 C12C 124.8(9) . . . . ?
N4B Ni2 N2 C12C -137.5(7) . . . . ?
N4C Ni2 N2 C12C 2.6(7) . . . . ?
Ni1 Ni2 N2 C12C 15(2) . . . . ?
C1A N1 C1B C2B 75.0(11) . . . . ?
C1C N1 C1B C2B -158.2(9) . . . . ?
Ni1 N1 C1B C2B -41.5(9) . . . . ?
N1 C1B C2B N3B 52.1(11) . . . . ?
C1B C2B N3B C3B -172.4(8) . . . . ?
C1B C2B N3B Ni1 -34.4(10) . . . . ?
O1' Ni1 N3B C2B -167.7(7) . . . . ?
N3A Ni1 N3B C2B -75.0(8) . . . . ?
O1 Ni1 N3B C2B 159.7(7) . . . . ?
N1 Ni1 N3B C2B 9.4(6) . . . . ?
N3C Ni1 N3B C2B 84.9(8) . . . . ?
N3A' Ni1 N3B C2B -72.2(9) . . . . ?
Ni2 Ni1 N3B C2B -174.2(6) . . . . ?
O1' Ni1 N3B C3B -35.7(8) . . . . ?
N3A Ni1 N3B C3B 57.0(9) . . . . ?
O1 Ni1 N3B C3B -68.4(7) . . . . ?
N1 Ni1 N3B C3B 141.3(7) . . . . ?
N3C Ni1 N3B C3B -143.1(7) . . . . ?
N3A' Ni1 N3B C3B 59.7(9) . . . . ?
Ni2 Ni1 N3B C3B -42.2(7) . . . . ?
C2B N3B C3B C4B -147.4(9) . . . . ?
Ni1 N3B C3B C4B 81.6(9) . . . . ?
N3B C3B C4B C5B 74.2(11) . . . . ?
N3B C3B C4B C9B -109.1(10) . . . . ?
C9B C4B C5B C6B -0.8(15) . . . . ?
C3B C4B C5B C6B 176.0(9) . . . . ?
C4B C5B C6B C7B 0.9(16) . . . . ?
C5B C6B C7B C8B -0.7(16) . . . . ?
C6B C7B C8B C9B 0.3(15) . . . . ?
C6B C7B C8B C10B -179.1(9) . . . . ?
C7B C8B C9B C4B -0.1(15) . . . . ?
C10B C8B C9B C4B 179.2(9) . . . . ?
C5B C4B C9B C8B 0.4(14) . . . . ?
C3B C4B C9B C8B -176.4(9) . . . . ?
C9B C8B C10B N4B 105.8(11) . . . . ?
C7B C8B C10B N4B -74.9(12) . . . . ?
C8B C10B N4B C11B 150.7(9) . . . . ?
C8B C10B N4B Ni2 -81.0(10) . . . . ?
O2' Ni2 N4B C11B -163.3(8) . . . . ?
O2 Ni2 N4B C11B 167.6(6) . . . . ?
N4A' Ni2 N4B C11B 77.0(10) . . . . ?
N2 Ni2 N4B C11B -9.6(6) . . . . ?
N4A Ni2 N4B C11B 71.7(8) . . . . ?
N4C Ni2 N4B C11B -83.7(7) . . . . ?
Ni1 Ni2 N4B C11B 174.0(6) . . . . ?
O2' Ni2 N4B C10B 66.3(9) . . . . ?
O2 Ni2 N4B C10B 37.1(8) . . . . ?
N4A' Ni2 N4B C10B -53.5(11) . . . . ?
N2 Ni2 N4B C10B -140.1(7) . . . . ?
N4A Ni2 N4B C10B -58.8(8) . . . . ?
N4C Ni2 N4B C10B 145.9(7) . . . . ?
Ni1 Ni2 N4B C10B 43.5(7) . . . . ?
C10B N4B C11B C12B 171.9(9) . . . . ?
Ni2 N4B C11B C12B 35.5(10) . . . . ?
C12A N2 C12B C11B -73.9(11) . . . . ?
C12C N2 C12B C11B 160.5(8) . . . . ?
Ni2 N2 C12B C11B 42.8(9) . . . . ?
N4B C11B C12B N2 -54.4(12) . . . . ?
C1A N1 C1C C2C -144.7(9) . . . . ?
C1B N1 C1C C2C 87.8(10) . . . . ?
Ni1 N1 C1C C2C -27.9(9) . . . . ?
N1 C1C C2C N3C 57.3(11) . . . . ?
C1C C2C N3C C3C 85.2(10) . . . . ?
C1C C2C N3C Ni1 -53.9(9) . . . . ?
O1' Ni1 N3C C3C 74.0(9) . . . . ?
N3A Ni1 N3C C3C -14.3(10) . . . . ?
O1 Ni1 N3C C3C 108.5(9) . . . . ?
N3B Ni1 N3C C3C -175.4(7) . . . . ?
N1 Ni1 N3C C3C -99.9(8) . . . . ?
N3A' Ni1 N3C C3C -23.5(12) . . . . ?
Ni2 Ni1 N3C C3C 78.5(8) . . . . ?
O1' Ni1 N3C C2C -155.7(7) . . . . ?
N3A Ni1 N3C C2C 116.0(7) . . . . ?
O1 Ni1 N3C C2C -121.2(7) . . . . ?
N3B Ni1 N3C C2C -45.2(8) . . . . ?
N1 Ni1 N3C C2C 30.4(6) . . . . ?
N3A' Ni1 N3C C2C 106.8(9) . . . . ?
Ni2 Ni1 N3C C2C -151.2(6) . . . . ?
C2C N3C C3C C4C -178.7(8) . . . . ?
Ni1 N3C C3C C4C -53.0(12) . . . . ?
N3C C3C C4C C9C -69.1(12) . . . . ?
N3C C3C C4C C5C 116.1(10) . . . . ?
C9C C4C C5C C6C 0.6(15) . . . . ?
C3C C4C C5C C6C 175.4(9) . . . . ?
C4C C5C C6C C7C -0.1(16) . . . . ?
C5C C6C C7C C8C 0.4(16) . . . . ?
C6C C7C C8C C9C -1.1(15) . . . . ?
C6C C7C C8C C10C -176.8(9) . . . . ?
C5C C4C C9C C8C -1.4(14) . . . . ?
C3C C4C C9C C8C -176.1(9) . . . . ?
C7C C8C C9C C4C 1.6(14) . . . . ?
C10C C8C C9C C4C 177.3(9) . . . . ?
C9C C8C C10C N4C 61.8(12) . . . . ?
C7C C8C C10C N4C -122.6(10) . . . . ?
C8C C10C N4C C11C -176.2(8) . . . . ?
C8C C10C N4C Ni2 59.3(11) . . . . ?
O2' Ni2 N4C C11C 125.6(8) . . . . ?
O2 Ni2 N4C C11C 155.3(6) . . . . ?
N4A' Ni2 N4C C11C -118.0(9) . . . . ?
N2 Ni2 N4C C11C -30.0(6) . . . . ?
N4A Ni2 N4C C11C -106.7(8) . . . . ?
N4B Ni2 N4C C11C 44.5(8) . . . . ?
Ni1 Ni2 N4C C11C 151.7(6) . . . . ?
O2' Ni2 N4C C10C -105.7(9) . . . . ?
O2 Ni2 N4C C10C -76.1(8) . . . . ?
N4A' Ni2 N4C C10C 10.6(11) . . . . ?
N2 Ni2 N4C C10C 98.6(8) . . . . ?
N4A Ni2 N4C C10C 22.0(10) . . . . ?
N4B Ni2 N4C C10C 173.2(7) . . . . ?
Ni1 Ni2 N4C C10C -79.6(7) . . . . ?
C10C N4C C11C C12C -82.9(11) . . . . ?
Ni2 N4C C11C C12C 53.5(9) . . . . ?
N4C C11C C12C N2 -55.0(12) . . . . ?
C12A N2 C12C C11C 144.8(9) . . . . ?
C12B N2 C12C C11C -89.7(10) . . . . ?
Ni2 N2 C12C C11C 26.0(10) . . . . ?
O2 C1 O1 Ni1 -14(3) . . . . ?
O3 C1 O1 Ni1 174.7(10) . . . . ?
O1' Ni1 O1 C1 7.7(15) . . . . ?
N3A Ni1 O1 C1 5.7(18) . . . . ?
N3B Ni1 O1 C1 123.1(16) . . . . ?
N1 Ni1 O1 C1 -163.8(13) . . . . ?
N3C Ni1 O1 C1 -97.4(16) . . . . ?
N3A' Ni1 O1 C1 31.3(19) . . . . ?
Ni2 Ni1 O1 C1 1.6(12) . . . . ?
O1 C1 O2 Ni2 179.0(13) . . . . ?
O3 C1 O2 Ni2 -8.6(12) . . . . ?
O2' Ni2 O2 C1 3.8(11) . . . . ?
N4A' Ni2 O2 C1 -169.4(12) . . . . ?
N2 Ni2 O2 C1 -136(3) . . . . ?
N4A Ni2 O2 C1 171.1(10) . . . . ?
N4B Ni2 O2 C1 73.2(9) . . . . ?
N4C Ni2 O2 C1 -67.7(9) . . . . ?
Ni1 Ni2 O2 C1 -34(2) . . . . ?
O1 C1 O3 C2 -2.3(16) . . . . ?
O2 C1 O3 C2 -176.0(9) . . . . ?
