#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/84/7018478.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_7018478
loop_
_publ_author_name
'Mehlana, Gift'
'Bourne, Susan A.'
'Ramon, Gaëlle'
_publ_section_title
;
 A new class of thermo- and solvatochromic metal-organic frameworks based
 on 4-(pyridin-4-yl)benzoic acid.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4224
_journal_page_last               4231
_journal_paper_doi               10.1039/c2dt12016j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C108.8 H98.7 N11.6 Ni4 O22.35'
_chemical_formula_weight         2161.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.8199(19)
_cell_length_b                   31.8199(19)
_cell_length_c                   25.1149(15)
_cell_measurement_reflns_used    31528
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.64
_cell_volume                     25429(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  diffractometer
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            90225
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.8551
_exptl_absorpt_correction_T_min  0.8297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8988
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.067
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1268
_refine_ls_number_reflns         31528
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.1397
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1848P)²+492.4306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3935
_refine_ls_wR_factor_ref         0.4313
_reflns_number_gt                17450
_reflns_number_total             31528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12016j.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      I4
_cod_original_formula_sum        'C108.80 H98.70 N11.60 Ni4 O22.35'
_cod_database_code               7018478
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+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
Ni1 Ni 0.98670(4) 0.24245(4) 0.14040(12) 0.0260(3) Uani 1 1 d .
Ni2 Ni 1.24329(5) 0.48525(4) -0.10703(11) 0.0268(3) Uani 1 1 d .
Ni3 Ni 1.48493(4) 0.74418(4) 0.14029(12) 0.0268(3) Uani 1 1 d .
Ni4 Ni 1.74338(5) 0.98623(4) -0.10882(12) 0.0270(3) Uani 1 1 d .
N1A N 1.5295(3) 0.7748(3) 0.0986(4) 0.029(2) Uani 1 1 d .
C2A C 1.5704(3) 0.7770(4) 0.1155(5) 0.031(2) Uani 1 1 d .
H2A H 1.5770 0.7647 0.1489 0.037 Uiso 1 1 calc R
C3A C 1.6033(4) 0.7963(5) 0.0871(5) 0.047(3) Uani 1 1 d .
H3A H 1.6314 0.7963 0.0997 0.056 Uiso 1 1 calc R
C4A C 1.5915(4) 0.8162(4) 0.0372(5) 0.030(2) Uani 1 1 d .
C5A C 1.5510(4) 0.8146(4) 0.0202(5) 0.036(3) Uani 1 1 d .
H5A H 1.5428 0.8276 -0.0122 0.043 Uiso 1 1 calc R
C6A C 1.5217(4) 0.7933(4) 0.0516(4) 0.032(3) Uani 1 1 d .
H6A H 1.4937 0.7917 0.0385 0.038 Uiso 1 1 calc R
C7A C 1.6234(4) 0.8407(4) 0.0069(4) 0.032(3) Uani 1 1 d .
C8A C 1.6591(4) 0.8575(4) 0.0326(5) 0.039(3) Uani 1 1 d .
H8A H 1.6645 0.8500 0.0685 0.047 Uiso 1 1 calc R
C9A C 1.6866(4) 0.8847(4) 0.0067(5) 0.030(2) Uani 1 1 d .
H9A H 1.7088 0.8982 0.0255 0.036 Uiso 1 1 calc R
C10A C 1.6806(4) 0.8917(4) -0.0476(5) 0.031(2) Uani 1 1 d .
C11A C 1.6485(4) 0.8743(4) -0.0744(5) 0.041(3) Uani 1 1 d .
H11A H 1.6451 0.8797 -0.1114 0.050 Uiso 1 1 calc R
C12A C 1.6190(4) 0.8472(5) -0.0470(5) 0.046(4) Uani 1 1 d .
H12A H 1.5968 0.8341 -0.0660 0.055 Uiso 1 1 calc R
C13A C 1.7078(4) 0.9246(4) -0.0738(4) 0.030(2) Uani 1 1 d .
O14A O 1.7330(2) 0.9456(2) -0.0469(3) 0.0270(16) Uani 1 1 d .
O15A O 1.7034(3) 0.9311(3) -0.1237(3) 0.034(2) Uani 1 1 d .
N1B N 1.5412(3) 1.2048(3) -0.3275(4) 0.026(2) Uani 1 1 d .
C2B C 1.5350(4) 1.1991(4) -0.2741(5) 0.038(3) Uani 1 1 d .
H2B H 1.5149 1.2152 -0.2551 0.045 Uiso 1 1 calc R
C3B C 1.5597(4) 1.1683(4) -0.2484(5) 0.037(3) Uani 1 1 d .
H3B H 1.5566 1.1648 -0.2110 0.044 Uiso 1 1 calc R
C4B C 1.5877(4) 1.1435(4) -0.2743(5) 0.039(3) Uani 1 1 d .
C5B C 1.5910(5) 1.1490(6) -0.3280(6) 0.066(5) Uani 1 1 d .
H5B H 1.6096 1.1317 -0.3479 0.079 Uiso 1 1 calc R
C6B C 1.5675(5) 1.1796(4) -0.3539(7) 0.058(4) Uani 1 1 d .
H6B H 1.5702 1.1827 -0.3913 0.069 Uiso 1 1 calc R
C7B C 1.6108(4) 1.1123(5) -0.2441(5) 0.043(3) Uani 1 1 d .
C8B C 1.6002(4) 1.0959(5) -0.1962(6) 0.048(4) Uani 1 1 d .
H8B H 1.5733 1.1024 -0.1821 0.058 Uiso 1 1 calc R
C9B C 1.6258(4) 1.0707(5) -0.1674(6) 0.050(4) Uani 1 1 d .
H9B H 1.6164 1.0607 -0.1337 0.060 Uiso 1 1 calc R
C10B C 1.6653(4) 1.0591(4) -0.1857(5) 0.036(3) Uani 1 1 d .
C11B C 1.6782(4) 1.0742(4) -0.2350(5) 0.038(3) Uani 1 1 d .
H11B H 1.7043 1.0656 -0.2498 0.046 Uiso 1 1 calc R
C12B C 1.6523(5) 1.1024(5) -0.2627(5) 0.055(5) Uani 1 1 d .
H12B H 1.6624 1.1151 -0.2945 0.066 Uiso 1 1 calc R
C13B C 1.6938(4) 1.0317(3) -0.1531(4) 0.031(3) Uani 1 1 d .
O14B O 1.6854(3) 1.0217(2) -0.1052(3) 0.0331(18) Uani 1 1 d .
O15B O 1.7293(2) 1.0219(2) -0.1731(3) 0.0298(17) Uani 1 1 d .
N1C N 1.7747(3) 1.0311(3) -0.0670(4) 0.033(2) Uani 1 1 d .
C2C C 1.7926(5) 1.0225(4) -0.0202(5) 0.043(3) Uani 1 1 d .
H2C H 1.7915 0.9944 -0.0078 0.052 Uiso 1 1 calc R
C3C C 1.8132(5) 1.0526(4) 0.0122(6) 0.045(3) Uani 1 1 d .
H3C H 1.8246 1.0450 0.0458 0.053 Uiso 1 1 calc R
C4C C 1.8160(4) 1.0928(4) -0.0061(5) 0.032(3) Uani 1 1 d .
C5C C 1.7973(4) 1.1042(4) -0.0549(5) 0.035(3) Uani 1 1 d .
H5C H 1.7979 1.1322 -0.0678 0.042 Uiso 1 1 calc R
C6C C 1.7772(4) 1.0707(4) -0.0837(5) 0.032(3) Uani 1 1 d .
H6C H 1.7648 1.0773 -0.1171 0.038 Uiso 1 1 calc R
C7C C 1.8403(5) 1.1243(4) 0.0251(5) 0.043(3) Uani 1 1 d .
C8C C 1.8458(6) 1.1197(5) 0.0791(6) 0.066(5) Uani 1 1 d .
H8C H 1.8316 1.0982 0.0983 0.079 Uiso 1 1 calc R
C9C C 1.8736(5) 1.1481(5) 0.1056(5) 0.049(4) Uani 1 1 d .
H9C H 1.8798 1.1442 0.1422 0.059 Uiso 1 1 calc R
C10C C 1.8910(4) 1.1808(4) 0.0789(5) 0.035(3) Uani 1 1 d .
C11C C 1.8836(4) 1.1872(4) 0.0260(5) 0.036(3) Uani 1 1 d .
H11C H 1.8965 1.2099 0.0077 0.043 Uiso 1 1 calc R
C12C C 1.8562(4) 1.1591(4) -0.0012(5) 0.035(3) Uani 1 1 d .
H12C H 1.8489 1.1642 -0.0373 0.042 Uiso 1 1 calc R
C13C C 1.9244(4) 1.2072(4) 0.1053(5) 0.033(3) Uani 1 1 d .
O14C O 1.9314(3) 1.2036(3) 0.1555(3) 0.043(2) Uani 1 1 d .
O15C O 1.9458(2) 1.2324(2) 0.0786(3) 0.0260(16) Uani 1 1 d .
N1D N 1.7959(3) 0.9582(3) -0.1420(4) 0.030(2) Uani 1 1 d .
C2D C 1.8184(5) 0.9300(5) -0.1170(5) 0.057(5) Uani 1 1 d .
H2D H 1.8131 0.9250 -0.0803 0.068 Uiso 1 1 calc R
C3D C 1.8486(5) 0.9080(4) -0.1414(6) 0.054(4) Uani 1 1 d .
H3D H 1.8651 0.8890 -0.1210 0.064 Uiso 1 1 calc R
C4D C 1.8567(4) 0.9119(4) -0.1953(5) 0.039(3) Uani 1 1 d .
C5D C 1.8328(4) 0.9394(4) -0.2216(4) 0.030(3) Uani 1 1 d .
H5D H 1.8363 0.9431 -0.2589 0.036 Uiso 1 1 calc R
C6D C 1.8015(4) 0.9637(4) -0.1933(5) 0.038(3) Uani 1 1 d .
H6D H 1.7850 0.9838 -0.2119 0.046 Uiso 1 1 calc R
C7D C 1.8883(4) 0.8877(4) -0.2254(5) 0.039(3) Uani 1 1 d .
C8D C 1.9060(4) 0.9009(4) -0.2708(5) 0.042(3) Uani 1 1 d .
H8D H 1.8992 0.9279 -0.2846 0.051 Uiso 1 1 calc R
C9D C 1.9348(4) 0.8745(4) -0.2982(6) 0.044(3) Uani 1 1 d .
H9D H 1.9498 0.8856 -0.3277 0.053 Uiso 1 1 calc R
C10D C 1.9414(4) 0.8344(4) -0.2836(5) 0.033(3) Uani 1 1 d .
C11D C 1.9230(4) 0.8202(5) -0.2351(6) 0.042(3) Uiso 1 1 d .
H11D H 1.9302 0.7933 -0.2214 0.050 Uiso 1 1 calc R
C12D C 1.8952(5) 0.8447(4) -0.2083(6) 0.048(4) Uani 1 1 d .
H12D H 1.8805 0.8338 -0.1785 0.058 Uiso 1 1 calc R
C13D C 1.9691(4) 0.8052(4) -0.3159(5) 0.037(3) Uani 1 1 d .
O14D O 1.9806(2) 0.8153(3) -0.3611(4) 0.0385(19) Uani 1 1 d .
O15D O 1.9792(2) 0.7704(3) -0.2960(3) 0.0307(17) Uani 1 1 d .
N1E N 1.2728(3) 0.5312(3) -0.0651(4) 0.030(2) Uani 1 1 d .
C2E C 1.2761(4) 0.5710(4) -0.0840(5) 0.036(3) Uani 1 1 d .
H2E H 1.2639 0.5769 -0.1177 0.043 Uiso 1 1 calc R
C3E C 1.2960(4) 0.6039(4) -0.0571(5) 0.038(3) Uani 1 1 d .
H3E H 1.2981 0.6310 -0.0728 0.046 Uiso 1 1 calc R
C4E C 1.3129(4) 0.5960(4) -0.0064(4) 0.028(2) Uani 1 1 d .
C5E C 1.3076(4) 0.5538(4) 0.0128(5) 0.035(3) Uani 1 1 d .
H5E H 1.3174 0.5466 0.0473 0.042 Uiso 1 1 calc R
C6E C 1.2889(4) 0.5245(4) -0.0172(5) 0.037(3) Uani 1 1 d .
H6E H 1.2870 0.4968 -0.0031 0.045 Uiso 1 1 calc R
C7E C 1.3363(4) 0.6281(4) 0.0236(4) 0.034(3) Uani 1 1 d .
C8E C 1.3413(4) 0.6251(5) 0.0778(5) 0.044(3) Uani 1 1 d .
H8E H 1.3263 0.6043 0.0972 0.053 Uiso 1 1 calc R
C9E C 1.3690(5) 0.6531(5) 0.1053(5) 0.054(4) Uani 1 1 d .
H9E H 1.3735 0.6498 0.1425 0.065 Uiso 1 1 calc R
C10E C 1.3891(4) 0.6844(4) 0.0785(4) 0.030(3) Uani 1 1 d .
C11E C 1.3824(3) 0.6885(4) 0.0243(4) 0.029(2) Uani 1 1 d .
H11E H 1.3968 0.7098 0.0051 0.035 Uiso 1 1 calc R
C12E C 1.3547(4) 0.6618(4) -0.0030(4) 0.031(2) Uani 1 1 d .
H12E H 1.3485 0.6668 -0.0395 0.037 Uiso 1 1 calc R
C13E C 1.4218(3) 0.7098(4) 0.1070(5) 0.028(2) Uani 1 1 d .
O14E O 1.4443(2) 0.7345(2) 0.0793(3) 0.0268(16) Uani 1 1 d .
O15E O 1.4286(3) 0.7057(3) 0.1549(3) 0.044(2) Uani 1 1 d .
N1F N 1.0410(3) 0.7031(3) -0.3266(4) 0.028(2) Uani 1 1 d .
C2F C 1.0639(4) 0.6746(4) -0.3533(6) 0.049(3) Uani 1 1 d .
H2F H 1.0654 0.6771 -0.3910 0.059 Uiso 1 1 calc R
C3F C 1.0856(4) 0.6420(5) -0.3297(5) 0.047(4) Uani 1 1 d .
H3F H 1.1005 0.6220 -0.3506 0.057 Uiso 1 1 calc R
C4F C 1.0848(4) 0.6390(4) -0.2731(6) 0.044(3) Uani 1 1 d .
C5F C 1.0597(4) 0.6655(4) -0.2485(5) 0.036(3) Uani 1 1 d .
H5F H 1.0563 0.6629 -0.2110 0.043 Uiso 1 1 calc R
C6F C 1.0381(4) 0.6967(4) -0.2748(5) 0.035(3) Uani 1 1 d .
H6F H 1.0203 0.7146 -0.2546 0.042 Uiso 1 1 calc R
C7F C 1.1100(4) 0.6069(4) -0.2451(5) 0.041(3) Uani 1 1 d .
C8F C 1.1501(5) 0.5982(5) -0.2631(6) 0.056(4) Uani 1 1 d .
H8F H 1.1594 0.6094 -0.2962 0.068 Uiso 1 1 calc R
C9F C 1.1774(5) 0.5726(4) -0.2326(6) 0.048(4) Uani 1 1 d .
H9F H 1.2053 0.5672 -0.2442 0.058 Uiso 1 1 calc R
C10F C 1.1629(4) 0.5559(4) -0.1862(5) 0.040(3) Uani 1 1 d .
C11F C 1.1213(4) 0.5618(4) -0.1699(5) 0.038(3) Uani 1 1 d .
H11F H 1.1108 0.5480 -0.1391 0.045 Uiso 1 1 calc R
C12F C 1.0957(4) 0.5882(4) -0.1994(5) 0.034(3) Uani 1 1 d .
H12F H 1.0678 0.5933 -0.1879 0.041 Uiso 1 1 calc R
C13F C 1.1924(4) 0.5298(3) -0.1529(4) 0.029(2) Uani 1 1 d .
O14F O 1.2278(3) 0.5203(2) -0.1719(3) 0.0320(18) Uani 1 1 d .
O15F O 1.1821(3) 0.5175(3) -0.1060(3) 0.0353(19) Uani 1 1 d .
N1G N 1.0314(3) 0.2734(3) 0.0996(4) 0.027(2) Uani 1 1 d .
C2G C 1.0245(4) 0.2891(5) 0.0511(5) 0.040(3) Uani 1 1 d .
H2G H 0.9968 0.2870 0.0373 0.048 Uiso 1 1 calc R
C3G C 1.0547(4) 0.3085(4) 0.0188(5) 0.037(3) Uani 1 1 d .
H3G H 1.0480 0.3186 -0.0158 0.044 Uiso 1 1 calc R
C4G C 1.0964(4) 0.3124(3) 0.0406(4) 0.028(2) Uani 1 1 d .
C5G C 1.1047(4) 0.2965(4) 0.0899(5) 0.037(3) Uani 1 1 d .
H5G H 1.1320 0.2988 0.1050 0.045 Uiso 1 1 calc R
C6G C 1.0717(4) 0.2764(4) 0.1183(5) 0.035(3) Uani 1 1 d .
H6G H 1.0780 0.2645 0.1521 0.043 Uiso 1 1 calc R
C7G C 1.1288(4) 0.3358(4) 0.0097(5) 0.037(3) Uani 1 1 d .
C8G C 1.1253(5) 0.3396(4) -0.0453(5) 0.046(3) Uani 1 1 d .
H8G H 1.1044 0.3246 -0.0645 0.056 Uiso 1 1 calc R
C9G C 1.1538(5) 0.3663(5) -0.0716(5) 0.056(4) Uani 1 1 d .
H9G H 1.1522 0.3686 -0.1092 0.067 Uiso 1 1 calc R
C10G C 1.1840(4) 0.3892(4) -0.0449(4) 0.029(2) Uani 1 1 d .
C11G C 1.1884(4) 0.3830(4) 0.0086(4) 0.029(2) Uani 1 1 d .
H11G H 1.2096 0.3978 0.0275 0.035 Uiso 1 1 calc R
C12G C 1.1615(3) 0.3546(4) 0.0365(4) 0.027(2) Uani 1 1 d .
H12G H 1.1661 0.3489 0.0732 0.033 Uiso 1 1 calc R
C13G C 1.2101(4) 0.4225(4) -0.0727(4) 0.030(2) Uani 1 1 d .
O14G O 1.2057(3) 0.4278(3) -0.1221(3) 0.040(2) Uani 1 1 d .
O15G O 1.2338(2) 0.4442(2) -0.0446(3) 0.0255(16) Uani 1 1 d .
N1H N 1.2040(3) 0.0405(3) 0.3614(4) 0.029(2) Uani 1 1 d .
C2H C 1.1995(4) 0.0370(4) 0.3077(5) 0.041(3) Uani 1 1 d .
H2H H 1.2180 0.0196 0.2879 0.049 Uiso 1 1 calc R
C3H C 1.1670(4) 0.0596(4) 0.2814(5) 0.034(3) Uani 1 1 d .
H3H H 1.1642 0.0573 0.2439 0.041 Uiso 1 1 calc R
C4H C 1.1406(4) 0.0838(4) 0.3080(5) 0.037(3) Uani 1 1 d .
C5H C 1.1417(5) 0.0853(4) 0.3638(5) 0.046(4) Uani 1 1 d .
H5H H 1.1217 0.1006 0.3841 0.055 Uiso 1 1 calc R
C6H C 1.1759(4) 0.0619(4) 0.3880(6) 0.046(3) Uani 1 1 d .
H6H H 1.1779 0.0621 0.4257 0.056 Uiso 1 1 calc R
C7H C 1.1071(4) 0.1088(4) 0.2804(5) 0.039(3) Uani 1 1 d .
C8H C 1.0897(5) 0.0968(4) 0.2320(5) 0.044(3) Uani 1 1 d .
H8H H 1.0949 0.0692 0.2194 0.052 Uiso 1 1 calc R
C9H C 1.0661(5) 0.1221(4) 0.2024(5) 0.049(4) Uani 1 1 d .
H9H H 1.0560 0.1123 0.1690 0.058 Uiso 1 1 calc R
C11H C 1.0707(4) 0.1758(4) 0.2701(5) 0.031(3) Uani 1 1 d .
H11H H 1.0622 0.2021 0.2846 0.037 Uiso 1 1 calc R
C12H C 1.0980(4) 0.1496(4) 0.2992(5) 0.041(3) Uani 1 1 d .
H12H H 1.1102 0.1594 0.3314 0.049 Uiso 1 1 calc R
C13H C 1.0314(3) 0.1922(4) 0.1863(4) 0.027(2) Uani 1 1 d .
O14H O 1.0217(2) 0.2280(3) 0.2070(3) 0.0286(17) Uani 1 1 d .
O15H O 1.0209(2) 0.1819(2) 0.1402(4) 0.0345(17) Uani 1 1 d .
O1J O 1.1876(4) 0.1842(5) 0.3615(5) 0.095(5) Uiso 1 1 d D
C2J C 1.2134(5) 0.1616(6) 0.3386(4) 0.088(6) Uiso 1 1 d D
H2J H 1.2305 0.1439 0.3599 0.105 Uiso 1 1 calc R
N3J N 1.2187(4) 0.1603(4) 0.2864(4) 0.074(4) Uiso 1 1 d D
C4J C 1.2507(5) 0.1330(5) 0.2639(6) 0.072(5) Uiso 1 1 d D
H4J1 H 1.2720 0.1269 0.2910 0.109 Uiso 1 1 calc R
H4J2 H 1.2640 0.1470 0.2335 0.109 Uiso 1 1 calc R
H4J3 H 1.2378 0.1067 0.2520 0.109 Uiso 1 1 calc R
C5J C 1.1968(7) 0.1897(7) 0.2523(6) 0.111(8) Uiso 1 1 d D
H5J1 H 1.1734 0.2024 0.2720 0.167 Uiso 1 1 calc R
H5J2 H 1.1858 0.1749 0.2211 0.167 Uiso 1 1 calc R
H5J3 H 1.2162 0.2118 0.2407 0.167 Uiso 1 1 calc R
O1K O 1.6954(6) 0.8084(5) 0.1472(8) 0.110(6) Uiso 0.85 1 d PD
C2K C 1.7299(6) 0.8056(5) 0.1255(11) 0.098(8) Uiso 0.85 1 d PD
H2K H 1.7460 0.8306 0.1225 0.118 Uiso 0.85 1 calc PR
N3K N 1.7463(6) 0.7709(6) 0.1061(11) 0.128(9) Uiso 0.85 1 d PD
C4K C 1.7238(9) 0.7315(5) 0.1084(12) 0.109(10) Uiso 0.85 1 d PD
H4K1 H 1.7077 0.7301 0.1416 0.164 Uiso 0.85 1 calc PR
H4K2 H 1.7438 0.7081 0.1071 0.164 Uiso 0.85 1 calc PR
H4K3 H 1.7045 0.7296 0.0781 0.164 Uiso 0.85 1 calc PR
O1L O 1.6880(4) 0.8157(4) -0.3269(5) 0.091(4) Uiso 1 1 d D
C2L C 1.7141(5) 0.8383(6) -0.3049(4) 0.089(6) Uiso 1 1 d D
H2L H 1.7302 0.8567 -0.3268 0.107 Uiso 1 1 calc R
N3L N 1.7214(4) 0.8390(4) -0.2531(4) 0.066(4) Uiso 1 1 d D
C4L C 1.7008(9) 0.8093(8) -0.2182(6) 0.141(11) Uiso 1 1 d D
H4L1 H 1.6817 0.8243 -0.1943 0.211 Uiso 1 1 calc R
H4L2 H 1.7220 0.7943 -0.1972 0.211 Uiso 1 1 calc R
H4L3 H 1.6848 0.7891 -0.2396 0.211 Uiso 1 1 calc R
C5L C 1.7543(5) 0.8656(6) -0.2318(6) 0.079(6) Uiso 1 1 d D
H5L1 H 1.7683 0.8804 -0.2610 0.119 Uiso 1 1 calc R
H5L2 H 1.7748 0.8483 -0.2128 0.119 Uiso 1 1 calc R
H5L3 H 1.7420 0.8861 -0.2072 0.119 Uiso 1 1 calc R
O1M O 1.8075(5) 1.1990(6) -0.1116(8) 0.100(6) Uiso 0.75 1 d PD
C2M C 1.8037(5) 1.2333(6) -0.0896(10) 0.073(7) Uiso 0.75 1 d PD
H2M H 1.8275 1.2515 -0.0896 0.087 Uiso 0.75 1 calc PR
N3M N 1.7692(5) 1.2468(6) -0.0662(10) 0.103(8) Uiso 0.75 1 d PD
C4M C 1.7306(5) 1.2232(8) -0.0697(11) 0.094(9) Uiso 0.75 1 d PD
H4M1 H 1.7362 1.1956 -0.0854 0.141 Uiso 0.75 1 calc PR
H4M2 H 1.7105 1.2385 -0.0921 0.141 Uiso 0.75 1 calc PR
H4M3 H 1.7187 1.2196 -0.0339 0.141 Uiso 0.75 1 calc PR
C5M C 1.7670(8) 1.2887(6) -0.0442(13) 0.108(11) Uiso 0.75 1 d PD
H5M1 H 1.7933 1.2952 -0.0257 0.161 Uiso 0.75 1 calc PR
H5M2 H 1.7435 1.2904 -0.0190 0.161 Uiso 0.75 1 calc PR
H5M3 H 1.7626 1.3090 -0.0730 0.161 Uiso 0.75 1 calc PR
O1N O 1.034(2) 0.601(2) -0.0068(17) 0.10(2) Uiso 0.25 1 d PD
C2N C 1.0204(18) 0.5975(16) -0.0609(16) 0.046(13) Uiso 0.25 1 d PD
H2N1 H 1.0301 0.6245 -0.0762 0.055 Uiso 0.25 1 calc PR
H2N2 H 0.9896 0.6006 -0.0575 0.055 Uiso 0.25 1 calc PR
C3N C 1.0245(19) 0.5674(17) -0.1087(19) 0.053(13) Uiso 0.25 1 d PD
H3N1 H 1.0499 0.5744 -0.1290 0.079 Uiso 0.25 1 calc PR
H3N2 H 0.9998 0.5703 -0.1317 0.079 Uiso 0.25 1 calc PR
H3N3 H 1.0265 0.5384 -0.0958 0.079 Uiso 0.25 1 calc PR
C2O C 1.674(2) 0.7688(16) 0.3033(16) 0.08(2) Uiso 0.25 1 d PD
H2O1 H 1.7017 0.7740 0.3190 0.096 Uiso 0.25 1 calc PR
H2O2 H 1.6610 0.7971 0.2995 0.096 Uiso 0.25 1 calc PR
C3O C 1.685(2) 0.758(2) 0.2452(15) 0.072(19) Uiso 0.25 1 d PD
H3O1 H 1.6618 0.7417 0.2293 0.107 Uiso 0.25 1 calc PR
H3O2 H 1.7107 0.7412 0.2445 0.107 Uiso 0.25 1 calc PR
H3O3 H 1.6890 0.7839 0.2249 0.107 Uiso 0.25 1 calc PR
O1W O 1.961(2) 1.084(2) 0.041(3) 0.11(2) Uiso 0.25 1 d P
O3W O 1.9826(16) 0.8978(16) -0.136(2) 0.071(13) Uiso 0.25 1 d P
C2Q C 0.9098(18) 0.527(3) -0.0252(13) 0.09(2) Uiso 0.25 1 d PD
H2Q1 H 0.9388 0.5379 -0.0246 0.104 Uiso 0.25 1 calc PR
H2Q2 H 0.9132 0.4958 -0.0230 0.104 Uiso 0.25 1 calc PR
O4W O 1.6430(18) 0.7486(18) -0.310(2) 0.085(16) Uiso 0.25 1 d P
O6W O 1.054(2) 0.472(2) -0.375(3) 0.13(3) Uiso 0.25 1 d P
C5K C 1.7835(9) 0.7627(9) 0.0858(14) 0.128(12) Uiso 0.85 1 d PD
H5K1 H 1.7914 0.7851 0.0609 0.193 Uiso 0.85 1 calc PR
H5K2 H 1.7826 0.7358 0.0669 0.193 Uiso 0.85 1 calc PR
H5K3 H 1.8044 0.7612 0.1145 0.193 Uiso 0.85 1 calc PR
C10H C 1.0557(4) 0.1632(4) 0.2192(5) 0.032(3) Uani 1 1 d .
O1Q O 0.8985(13) 0.5322(13) -0.0799(12) 0.052(10) Uiso 0.25 1 d PD
O1O O 1.6510(10) 0.7522(11) 0.3478(12) 0.037(7) Uiso 0.25 1 d PD
O5W O 1.0929(16) 0.5638(16) -0.422(2) 0.073(13) Uiso 0.25 1 d P
C3Q C 0.894(2) 0.537(2) 0.0313(13) 0.061(16) Uiso 0.25 1 d PD
H3Q1 H 0.8755 0.5617 0.0297 0.091 Uiso 0.25 1 calc PR
H3Q2 H 0.9185 0.5440 0.0540 0.091 Uiso 0.25 1 calc PR
H3Q3 H 0.8792 0.5132 0.0461 0.091 Uiso 0.25 1 calc PR
O2W O 1.986(7) 0.986(13) -0.264(3) 0.21(6) Uiso 0.25 1 d P
O7W O 1.026(3) 0.061(3) 0.353(3) 0.14(3) Uiso 0.25 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1G Ni1 O15C 98.0(3) . 1_445
N1G Ni1 O14H 98.1(3) . .
O15C Ni1 O14H 157.3(3) 1_445 .
N1G Ni1 N1B 96.1(4) . 7_765
O15C Ni1 N1B 98.6(3) 1_445 7_765
O14H Ni1 N1B 95.6(3) . 7_765
N1G Ni1 O14C 159.3(3) . 1_445
O15C Ni1 O14C 62.1(3) 1_445 1_445
O14H Ni1 O14C 99.7(3) . 1_445
N1B Ni1 O14C 92.6(4) 7_765 1_445
N1G Ni1 O15H 94.5(4) . .
O15C Ni1 O15H 100.0(3) 1_445 .
O14H Ni1 O15H 62.7(3) . .
N1B Ni1 O15H 157.1(4) 7_765 .
O14C Ni1 O15H 84.4(3) 1_445 .
N1G Ni1 C13H 98.6(4) . .
O15C Ni1 C13H 128.9(4) 1_445 .
O14H Ni1 C13H 32.0(3) . .
N1B Ni1 C13H 127.0(4) 7_765 .
O14C Ni1 C13H 90.9(4) 1_445 .
O15H Ni1 C13H 30.8(3) . .
N1G Ni1 C13C 127.9(4) . 1_445
O15C Ni1 C13C 30.7(3) 1_445 1_445
O14H Ni1 C13C 129.0(4) . 1_445
N1B Ni1 C13C 99.4(4) 7_765 1_445
O14C Ni1 C13C 31.7(4) 1_445 1_445
O15H Ni1 C13C 89.9(4) . 1_445
C13H Ni1 C13C 110.2(4) . 1_445
N1H Ni2 N1E 96.3(4) 7_754 .
N1H Ni2 O14F 96.2(4) 7_754 .
N1E Ni2 O14F 97.6(3) . .
N1H Ni2 O15G 99.3(3) 7_754 .
N1E Ni2 O15G 97.4(3) . .
O14F Ni2 O15G 157.0(3) . .
N1H Ni2 O15F 157.6(4) 7_754 .
N1E Ni2 O15F 93.9(4) . .
O14F Ni2 O15F 62.6(3) . .
O15G Ni2 O15F 99.1(3) . .
N1H Ni2 O14G 92.7(4) 7_754 .
N1E Ni2 O14G 158.6(3) . .
O14F Ni2 O14G 100.6(3) . .
O15G Ni2 O14G 61.9(3) . .
O15F Ni2 O14G 84.8(3) . .
N1H Ni2 C13G 99.6(4) 7_754 .
N1E Ni2 C13G 127.7(4) . .
O14F Ni2 C13G 129.2(4) . .
O15G Ni2 C13G 30.9(3) . .
O15F Ni2 C13G 89.7(4) . .
O14G Ni2 C13G 31.2(3) . .
N1H Ni2 C13F 126.8(4) 7_754 .
N1E Ni2 C13F 97.7(4) . .
O14F Ni2 C13F 31.1(3) . .
O15G Ni2 C13F 129.0(4) . .
O15F Ni2 C13F 31.6(3) . .
O14G Ni2 C13F 92.3(4) . .
C13G Ni2 C13F 111.0(4) . .
N1A Ni3 O15D 97.2(3) . 7_865
N1A Ni3 O14E 97.4(3) . .
O15D Ni3 O14E 157.5(3) 7_865 .
N1A Ni3 N1F 95.6(4) . 7_765
O15D Ni3 N1F 95.4(4) 7_865 7_765
O14E Ni3 N1F 100.0(4) . 7_765
N1A Ni3 O14D 93.3(4) . 7_865
O15D Ni3 O14D 62.0(3) 7_865 7_865
O14E Ni3 O14D 100.2(3) . 7_865
N1F Ni3 O14D 156.6(4) 7_765 7_865
N1A Ni3 O15E 158.3(3) . .
O15D Ni3 O15E 101.6(3) 7_865 .
O14E Ni3 O15E 61.5(3) . .
N1F Ni3 O15E 93.4(4) 7_765 .
O14D Ni3 O15E 86.0(3) 7_865 .
N1A Ni3 C13D 97.2(4) . 7_865
O15D Ni3 C13D 31.4(4) 7_865 7_865
O14E Ni3 C13D 129.2(4) . 7_865
N1F Ni3 C13D 126.4(4) 7_765 7_865
O14D Ni3 C13D 30.7(4) 7_865 7_865
O15E Ni3 C13D 93.2(4) . 7_865
N1A Ni3 C13E 128.3(4) . .
O15D Ni3 C13E 129.4(4) 7_865 .
O14E Ni3 C13E 31.4(3) . .
N1F Ni3 C13E 100.1(4) 7_765 .
O14D Ni3 C13E 91.1(4) 7_865 .
O15E Ni3 C13E 30.2(3) . .
C13D Ni3 C13E 111.4(4) 7_865 .
O15B Ni4 N1C 97.3(3) . .
O15B Ni4 O14A 157.5(3) . .
N1C Ni4 O14A 97.4(3) . .
O15B Ni4 N1D 95.7(3) . .
N1C Ni4 N1D 96.6(4) . .
O14A Ni4 N1D 99.4(3) . .
O15B Ni4 O14B 63.4(3) . .
N1C Ni4 O14B 91.7(4) . .
O14A Ni4 O14B 99.2(3) . .
N1D Ni4 O14B 158.4(3) . .
O15B Ni4 O15A 100.6(3) . .
N1C Ni4 O15A 158.6(3) . .
O14A Ni4 O15A 62.1(3) . .
N1D Ni4 O15A 93.2(4) . .
O14B Ni4 O15A 86.0(3) . .
O15B Ni4 C13B 31.9(3) . .
N1C Ni4 C13B 97.9(4) . .
O14A Ni4 C13B 128.6(4) . .
N1D Ni4 C13B 126.9(4) . .
O14B Ni4 C13B 31.7(4) . .
O15A Ni4 C13B 91.3(4) . .
O15B Ni4 C13A 129.7(4) . .
N1C Ni4 C13A 127.4(4) . .
O14A Ni4 C13A 30.8(3) . .
N1D Ni4 C13A 100.1(4) . .
O14B Ni4 C13A 90.4(3) . .
O15A Ni4 C13A 31.6(3) . .
C13B Ni4 C13A 110.3(4) . .
C6A N1A C2A 115.2(10) . .
C6A N1A Ni3 122.7(8) . .
C2A N1A Ni3 122.1(8) . .
N1A C2A C3A 124.8(11) . .
N1A C2A H2A 117.6 . .
C3A C2A H2A 117.6 . .
C2A C3A C4A 115.9(11) . .
C2A C3A H3A 122.1 . .
C4A C3A H3A 122.1 . .
C5A C4A C3A 119.9(11) . .
C5A C4A C7A 120.4(11) . .
C3A C4A C7A 119.6(11) . .
C4A C5A C6A 118.3(11) . .
C4A C5A H5A 120.8 . .
C6A C5A H5A 120.9 . .
N1A C6A C5A 125.9(11) . .
N1A C6A H6A 117.0 . .
C5A C6A H6A 117.0 . .
C12A C7A C8A 118.3(11) . .
C12A C7A C4A 120.8(11) . .
C8A C7A C4A 120.9(10) . .
C9A C8A C7A 121.9(11) . .
C9A C8A H8A 119.0 . .
C7A C8A H8A 119.0 . .
C8A C9A C10A 117.9(11) . .
C8A C9A H9A 121.0 . .
C10A C9A H9A 121.0 . .
C11A C10A C9A 121.9(11) . .
C11A C10A C13A 120.3(11) . .
C9A C10A C13A 117.2(10) . .
C10A C11A C12A 120.0(11) . .
C10A C11A H11A 120.0 . .
C12A C11A H11A 120.0 . .
C7A C12A C11A 119.4(12) . .
C7A C12A H12A 120.3 . .
C11A C12A H12A 120.3 . .
O14A C13A O15A 121.1(11) . .
O14A C13A C10A 120.4(10) . .
O15A C13A C10A 118.4(11) . .
O14A C13A Ni4 57.5(6) . .
O15A C13A Ni4 64.2(6) . .
C10A C13A Ni4 170.1(9) . .
C13A O14A Ni4 91.7(7) . .
C13A O15A Ni4 84.2(7) . .
C6B N1B C2B 119.8(11) . .
C6B N1B Ni1 124.4(9) . 7_764
C2B N1B Ni1 115.4(8) . 7_764
N1B C2B C3B 117.4(11) . .
N1B C2B H2B 121.3 . .
C3B C2B H2B 121.3 . .
C4B C3B C2B 123.3(11) . .
C4B C3B H3B 118.3 . .
C2B C3B H3B 118.3 . .
C3B C4B C5B 116.8(12) . .
C3B C4B C7B 118.8(11) . .
C5B C4B C7B 124.4(12) . .
C4B C5B C6B 120.7(14) . .
C4B C5B H5B 119.7 . .
C6B C5B H5B 119.7 . .
N1B C6B C5B 121.8(15) . .
N1B C6B H6B 119.1 . .
C5B C6B H6B 119.1 . .
C8B C7B C12B 115.5(11) . .
C8B C7B C4B 127.1(12) . .
C12B C7B C4B 116.7(12) . .
C7B C8B C9B 123.9(12) . .
C7B C8B H8B 118.1 . .
C9B C8B H8B 118.1 . .
C8B C9B C10B 121.6(12) . .
C8B C9B H9B 119.2 . .
C10B C9B H9B 119.2 . .
C9B C10B C11B 118.1(12) . .
C9B C10B C13B 121.4(12) . .
C11B C10B C13B 120.5(11) . .
C10B C11B C12B 119.3(12) . .
C10B C11B H11B 120.4 . .
C12B C11B H11B 120.4 . .
C11B C12B C7B 121.4(11) . .
C11B C12B H12B 119.3 . .
C7B C12B H12B 119.3 . .
O15B C13B O14B 119.9(10) . .
O15B C13B C10B 117.5(10) . .
O14B C13B C10B 122.2(11) . .
O15B C13B Ni4 57.1(6) . .
O14B C13B Ni4 63.4(6) . .
C10B C13B Ni4 174.3(9) . .
C13B O14B Ni4 84.9(7) . .
C13B O15B Ni4 91.1(6) . .
C2C N1C C6C 116.5(11) . .
C2C N1C Ni4 121.4(8) . .
C6C N1C Ni4 122.1(8) . .
N1C C2C C3C 124.4(12) . .
N1C C2C H2C 117.8 . .
C3C C2C H2C 117.8 . .
C4C C3C C2C 118.1(13) . .
C4C C3C H3C 121.0 . .
C2C C3C H3C 121.0 . .
C3C C4C C5C 120.4(12) . .
C3C C4C C7C 119.2(12) . .
C5C C4C C7C 120.4(11) . .
C4C C5C C6C 115.9(11) . .
C4C C5C H5C 122.1 . .
C6C C5C H5C 122.1 . .
N1C C6C C5C 124.7(11) . .
N1C C6C H6C 117.7 . .
C5C C6C H6C 117.7 . .
C8C C7C C12C 120.5(12) . .
C8C C7C C4C 121.0(12) . .
C12C C7C C4C 118.4(11) . .
C7C C8C C9C 118.1(13) . .
C7C C8C H8C 121.0 . .
C9C C8C H8C 121.0 . .
C10C C9C C8C 120.5(12) . .
C10C C9C H9C 119.7 . .
C8C C9C H9C 119.7 . .
C9C C10C C11C 121.8(11) . .
C9C C10C C13C 119.8(12) . .
C11C C10C C13C 117.7(11) . .
C10C C11C C12C 118.5(12) . .
C10C C11C H11C 120.7 . .
C12C C11C H11C 120.7 . .
C7C C12C C11C 119.9(11) . .
C7C C12C H12C 120.1 . .
C11C C12C H12C 120.1 . .
O15C C13C O14C 119.4(12) . .
O15C C13C C10C 120.4(11) . .
O14C C13C C10C 120.2(12) . .
O15C C13C Ni1 57.1(6) . 1_665
O14C C13C Ni1 63.0(7) . 1_665
C10C C13C Ni1 170.5(9) . 1_665
C13C O14C Ni1 85.3(8) . 1_665
C13C O15C Ni1 92.2(7) . 1_665
C2D N1D C6D 119.2(11) . .
C2D N1D Ni4 123.0(8) . .
C6D N1D Ni4 116.7(8) . .
N1D C2D C3D 122.2(12) . .
N1D C2D H2D 118.9 . .
C3D C2D H2D 118.9 . .
C2D C3D C4D 122.2(12) . .
C2D C3D H3D 118.9 . .
C4D C3D H3D 118.9 . .
C5D C4D C3D 116.0(11) . .
C5D C4D C7D 118.6(11) . .
C3D C4D C7D 125.4(11) . .
C4D C5D C6D 120.0(11) . .
C4D C5D H5D 120.0 . .
C6D C5D H5D 120.0 . .
N1D C6D C5D 120.3(11) . .
N1D C6D H6D 119.8 . .
C5D C6D H6D 119.8 . .
C8D C7D C12D 118.9(11) . .
C8D C7D C4D 123.9(12) . .
C12D C7D C4D 116.5(11) . .
C7D C8D C9D 119.9(11) . .
C7D C8D H8D 120.1 . .
C9D C8D H8D 120.1 . .
C10D C9D C8D 122.0(12) . .
C10D C9D H9D 119.0 . .
C8D C9D H9D 119.0 . .
C9D C10D C11D 117.9(11) . .
C9D C10D C13D 121.9(11) . .
C11D C10D C13D 120.1(11) . .
C12D C11D C10D 120.6(13) . .
C12D C11D H11D 119.7 . .
C10D C11D H11D 119.7 . .
C11D C12D C7D 119.7(13) . .
C11D C12D H12D 120.1 . .
C7D C12D H12D 120.1 . .
O14D C13D O15D 121.3(12) . .
O14D C13D C10D 120.2(12) . .
O15D C13D C10D 118.5(11) . .
O14D C13D Ni3 64.5(6) . 7_864
O15D C13D Ni3 56.8(6) . 7_864
C10D C13D Ni3 174.8(10) . 7_864
C13D O14D Ni3 84.8(8) . 7_864
C13D O15D Ni3 91.8(7) . 7_864
C6E N1E C2E 116.1(11) . .
C6E N1E Ni2 122.2(8) . .
C2E N1E Ni2 121.7(8) . .
N1E C2E C3E 124.4(12) . .
N1E C2E H2E 117.8 . .
C3E C2E H2E 117.8 . .
C2E C3E C4E 118.5(11) . .
C2E C3E H3E 120.8 . .
C4E C3E H3E 120.8 . .
C3E C4E C5E 115.2(10) . .
C3E C4E C7E 122.3(10) . .
C5E C4E C7E 122.4(10) . .
C6E C5E C4E 121.0(11) . .
C6E C5E H5E 119.5 . .
C4E C5E H5E 119.5 . .
N1E C6E C5E 124.7(12) . .
N1E C6E H6E 117.6 . .
C5E C6E H6E 117.6 . .
C8E C7E C12E 118.6(11) . .
C8E C7E C4E 121.3(10) . .
C12E C7E C4E 120.1(10) . .
C7E C8E C9E 120.5(11) . .
C7E C8E H8E 119.8 . .
C9E C8E H8E 119.8 . .
C10E C9E C8E 120.3(11) . .
C10E C9E H9E 119.8 . .
C8E C9E H9E 119.8 . .
C9E C10E C11E 118.9(10) . .
C9E C10E C13E 118.9(10) . .
C11E C10E C13E 121.7(10) . .
C10E C11E C12E 121.4(10) . .
C10E C11E H11E 119.3 . .
C12E C11E H11E 119.3 . .
C7E C12E C11E 119.8(10) . .
C7E C12E H12E 120.1 . .
C11E C12E H12E 120.1 . .
O15E C13E O14E 120.1(11) . .
O15E C13E C10E 122.2(11) . .
O14E C13E C10E 117.6(10) . .
O15E C13E Ni3 64.3(7) . .
O14E C13E Ni3 56.3(5) . .
C10E C13E Ni3 168.0(8) . .
C13E O14E Ni3 92.3(6) . .
C13E O15E Ni3 85.5(7) . .
C6F N1F C2F 115.3(11) . .
C6F N1F Ni3 119.8(8) . 7_764
C2F N1F Ni3 124.7(9) . 7_764
N1F C2F C3F 124.4(13) . .
N1F C2F H2F 117.8 . .
C3F C2F H2F 117.8 . .
C2F C3F C4F 117.9(13) . .
C2F C3F H3F 121.0 . .
C4F C3F H3F 121.0 . .
C5F C4F C3F 116.0(11) . .
C5F C4F C7F 123.2(13) . .
C3F C4F C7F 120.7(13) . .
C4F C5F C6F 122.6(12) . .
C4F C5F H5F 118.7 . .
C6F C5F H5F 118.7 . .
N1F C6F C5F 123.3(11) . .
N1F C6F H6F 118.4 . .
C5F C6F H6F 118.4 . .
C12F C7F C8F 119.6(12) . .
C12F C7F C4F 121.2(12) . .
C8F C7F C4F 118.9(12) . .
C7F C8F C9F 120.2(14) . .
C7F C8F H8F 119.9 . .
C9F C8F H8F 119.9 . .
C10F C9F C8F 118.7(15) . .
C10F C9F H9F 120.7 . .
C8F C9F H9F 120.7 . .
C9F C10F C11F 121.3(12) . .
C9F C10F C13F 118.5(12) . .
C11F C10F C13F 120.1(11) . .
C12F C11F C10F 118.8(12) . .
C12F C11F H11F 120.6 . .
C10F C11F H11F 120.6 . .
C7F C12F C11F 121.1(12) . .
C7F C12F H12F 119.5 . .
C11F C12F H12F 119.5 . .
O14F C13F O15F 120.1(10) . .
O14F C13F C10F 118.7(10) . .
O15F C13F C10F 121.2(11) . .
O14F C13F Ni2 56.3(6) . .
O15F C13F Ni2 63.8(6) . .
C10F C13F Ni2 174.5(9) . .
C13F O14F Ni2 92.6(6) . .
C13F O15F Ni2 84.6(7) . .
C2G N1G C6G 116.0(10) . .
C2G N1G Ni1 122.3(8) . .
C6G N1G Ni1 121.5(8) . .
N1G C2G C3G 125.6(12) . .
N1G C2G H2G 117.2 . .
C3G C2G H2G 117.2 . .
C2G C3G C4G 116.7(11) . .
C2G C3G H3G 121.6 . .
C4G C3G H3G 121.7 . .
C5G C4G C3G 119.5(11) . .
C5G C4G C7G 121.6(11) . .
C3G C4G C7G 118.9(10) . .
C4G C5G C6G 118.7(11) . .
C4G C5G H5G 120.7 . .
C6G C5G H5G 120.7 . .
N1G C6G C5G 123.5(11) . .
N1G C6G H6G 118.3 . .
C5G C6G H6G 118.3 . .
C12G C7G C8G 120.6(12) . .
C12G C7G C4G 119.0(10) . .
C8G C7G C4G 120.3(11) . .
C7G C8G C9G 117.9(13) . .
C7G C8G H8G 121.1 . .
C9G C8G H8G 121.1 . .
C10G C9G C8G 122.6(12) . .
C10G C9G H9G 118.7 . .
C8G C9G H9G 118.7 . .
C11G C10G C9G 118.3(11) . .
C11G C10G C13G 119.8(10) . .
C9G C10G C13G 121.8(10) . .
C10G C11G C12G 120.9(10) . .
C10G C11G H11G 119.6 . .
C12G C11G H11G 119.6 . .
C7G C12G C11G 119.1(10) . .
C7G C12G H12G 120.4 . .
C11G C12G H12G 120.4 . .
O15G C13G O14G 123.7(11) . .
O15G C13G C10G 117.2(10) . .
O14G C13G C10G 119.0(11) . .
O15G C13G Ni2 58.7(6) . .
O14G C13G Ni2 65.6(6) . .
C10G C13G Ni2 168.6(8) . .
C13G O14G Ni2 83.2(7) . .
C13G O15G Ni2 90.4(7) . .
C6H N1H C2H 118.4(10) . .
C6H N1H Ni2 125.3(8) . 7_755
C2H N1H Ni2 116.2(8) . 7_755
N1H C2H C3H 119.7(11) . .
N1H C2H H2H 120.1 . .
C3H C2H H2H 120.1 . .
C4H C3H C2H 121.5(11) . .
C4H C3H H3H 119.3 . .
C2H C3H H3H 119.3 . .
C3H C4H C5H 120.7(11) . .
C3H C4H C7H 121.8(11) . .
C5H C4H C7H 117.5(11) . .
C4H C5H C6H 114.8(12) . .
C4H C5H H5H 122.6 . .
C6H C5H H5H 122.6 . .
N1H C6H C5H 124.5(12) . .
N1H C6H H6H 117.7 . .
C5H C6H H6H 117.7 . .
C8H C7H C12H 117.4(10) . .
C8H C7H C4H 122.9(11) . .
C12H C7H C4H 118.7(10) . .
C9H C8H C7H 123.4(12) . .
C9H C8H H8H 118.3 . .
C7H C8H H8H 118.3 . .
C8H C9H C10H 121.7(12) . .
C8H C9H H9H 119.2 . .
C10H C9H H9H 119.1 . .
C12H C11H C10H 120.4(11) . .
C12H C11H H11H 119.8 . .
C10H C11H H11H 119.8 . .
C11H C12H C7H 120.0(11) . .
C11H C12H H12H 120.0 . .
C7H C12H H12H 120.0 . .
O15H C13H O14H 122.8(9) . .
O15H C13H C10H 120.0(10) . .
O14H C13H C10H 117.2(10) . .
O15H C13H Ni1 64.9(5) . .
O14H C13H Ni1 58.0(5) . .
C10H C13H Ni1 173.7(9) . .
C13H O14H Ni1 90.0(6) . .
C13H O15H Ni1 84.3(6) . .
O1J C2J N3J 124.5(7) . .
O1J C2J H2J 117.7 . .
N3J C2J H2J 117.7 . .
C2J N3J C5J 120.2(6) . .
C2J N3J C4J 119.6(6) . .
C5J N3J C4J 119.7(9) . .
N3J C4J H4J1 109.5 . .
N3J C4J H4J2 109.5 . .
H4J1 C4J H4J2 109.5 . .
N3J C4J H4J3 109.5 . .
H4J1 C4J H4J3 109.5 . .
H4J2 C4J H4J3 109.5 . .
N3J C5J H5J1 109.5 . .
N3J C5J H5J2 109.5 . .
H5J1 C5J H5J2 109.5 . .
N3J C5J H5J3 109.5 . .
H5J1 C5J H5J3 109.5 . .
H5J2 C5J H5J3 109.5 . .
O1K C2K N3K 125.4(7) . .
O1K C2K H2K 117.3 . .
N3K C2K H2K 117.3 . .
C2K N3K C5K 131.8(19) . .
C2K N3K C4K 121.0(6) . .
C5K N3K C4K 107.1(19) . .
N3K C4K H4K1 109.4 . .
N3K C4K H4K2 109.5 . .
H4K1 C4K H4K2 109.5 . .
N3K C4K H4K3 109.5 . .
H4K1 C4K H4K3 109.5 . .
H4K2 C4K H4K3 109.5 . .
O1L C2L N3L 124.7(7) . .
O1L C2L H2L 117.7 . .
N3L C2L H2L 117.6 . .
C2L N3L C4L 120.4(6) . .
C2L N3L C5L 120.0(6) . .
C4L N3L C5L 119.0(10) . .
N3L C4L H4L1 109.5 . .
N3L C4L H4L2 109.5 . .
H4L1 C4L H4L2 109.5 . .
N3L C4L H4L3 109.5 . .
H4L1 C4L H4L3 109.5 . .
H4L2 C4L H4L3 109.5 . .
N3L C5L H5L1 109.5 . .
N3L C5L H5L2 109.5 . .
H5L1 C5L H5L2 109.5 . .
N3L C5L H5L3 109.5 . .
H5L1 C5L H5L3 109.5 . .
H5L2 C5L H5L3 109.5 . .
O1M C2M N3M 124.8(7) . .
O1M C2M H2M 117.6 . .
N3M C2M H2M 117.6 . .
C2M N3M C4M 120.9(6) . .
C2M N3M C5M 120.9(6) . .
C4M N3M C5M 117.4(12) . .
N3M C4M H4M1 109.5 . .
N3M C4M H4M2 109.5 . .
H4M1 C4M H4M2 109.5 . .
N3M C4M H4M3 109.5 . .
H4M1 C4M H4M3 109.5 . .
H4M2 C4M H4M3 109.5 . .
N3M C5M H5M1 109.5 . .
N3M C5M H5M2 109.5 . .
H5M1 C5M H5M2 109.5 . .
N3M C5M H5M3 109.5 . .
H5M1 C5M H5M3 109.5 . .
H5M2 C5M H5M3 109.5 . .
O1N C2N C3N 139(5) . .
O1N C2N H2N1 102.2 . .
C3N C2N H2N1 102.3 . .
O1N C2N H2N2 102.2 . .
C3N C2N H2N2 102.2 . .
H2N1 C2N H2N2 104.8 . .
C2N C3N H3N1 109.4 . .
C2N C3N H3N2 109.5 . .
H3N1 C3N H3N2 109.5 . .
C2N C3N H3N3 109.5 . .
H3N1 C3N H3N3 109.5 . .
H3N2 C3N H3N3 109.5 . .
O1O C2O C3O 140.5(10) . .
O1O C2O H2O1 101.9 . .
C3O C2O H2O1 101.8 . .
O1O C2O H2O2 102.0 . .
C3O C2O H2O2 102.0 . .
H2O1 C2O H2O2 104.7 . .
C2O C3O H3O1 109.4 . .
C2O C3O H3O2 109.6 . .
H3O1 C3O H3O2 109.5 . .
C2O C3O H3O3 109.4 . .
H3O1 C3O H3O3 109.5 . .
H3O2 C3O H3O3 109.5 . .
O1Q C2Q C3Q 141.0(10) . .
O1Q C2Q H2Q1 101.7 . .
C3Q C2Q H2Q1 101.7 . .
O1Q C2Q H2Q2 101.8 . .
C3Q C2Q H2Q2 101.8 . .
H2Q1 C2Q H2Q2 104.7 . .
N3K C5K H5K1 109.5 . .
N3K C5K H5K2 109.5 . .
H5K1 C5K H5K2 109.5 . .
N3K C5K H5K3 109.4 . .
H5K1 C5K H5K3 109.5 . .
H5K2 C5K H5K3 109.5 . .
C9H C10H C11H 116.8(10) . .
C9H C10H C13H 122.7(10) . .
C11H C10H C13H 120.5(10) . .
C2Q C3Q H3Q1 109.5 . .
C2Q C3Q H3Q2 109.5 . .
H3Q1 C3Q H3Q2 109.5 . .
C2Q C3Q H3Q3 109.4 . .
H3Q1 C3Q H3Q3 109.5 . .
H3Q2 C3Q H3Q3 109.5 . .
O2W O2W O2W 90.00(11) 2_845 4_685
O2W O2W O2W 45.00(8) 2_845 3_975
O2W O2W O2W 45.00(2) 4_685 3_975
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1G 2.009(10) .
Ni1 O15C 2.052(7) 1_445
Ni1 O14H 2.061(7) .
Ni1 N1B 2.062(9) 7_765
Ni1 O14C 2.183(10) 1_445
Ni1 O15H 2.211(8) .
Ni1 C13H 2.430(10) .
Ni1 C13C 2.442(13) 1_445
Ni2 N1H 2.027(10) 7_754
Ni2 N1E 2.033(10) .
Ni2 O14F 2.033(8) .
Ni2 O15G 2.064(7) .
Ni2 O15F 2.201(8) .
Ni2 O14G 2.217(9) .
Ni2 C13G 2.416(12) .
Ni2 C13F 2.441(11) .
Ni3 N1A 2.014(10) .
Ni3 O15D 2.019(8) 7_865
Ni3 O14E 2.028(7) .
Ni3 N1F 2.047(9) 7_765
Ni3 O14D 2.186(8) 7_865
Ni3 O15E 2.202(10) .
Ni3 C13D 2.411(13) 7_865
Ni3 C13E 2.436(11) .
Ni4 O15B 2.024(8) .
Ni4 N1C 2.034(10) .
Ni4 O14A 2.050(8) .
Ni4 N1D 2.068(10) .
Ni4 O14B 2.165(8) .
Ni4 O15A 2.199(8) .
Ni4 C13B 2.411(11) .
Ni4 C13A 2.429(12) .
N1A C6A 1.341(14) .
N1A C2A 1.371(14) .
C2A C3A 1.408(17) .
C2A H2A 0.9500 .
C3A C4A 1.451(18) .
C3A H3A 0.9500 .
C4A C5A 1.360(16) .
C4A C7A 1.490(15) .
C5A C6A 1.396(17) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C7A C12A 1.378(15) .
C7A C8A 1.409(16) .
C8A C9A 1.393(15) .
C8A H8A 0.9500 .
C9A C10A 1.396(16) .
C9A H9A 0.9500 .
C10A C11A 1.344(16) .
C10A C13A 1.508(16) .
C11A C12A 1.447(18) .
C11A H11A 0.9500 .
C12A H12A 0.9500 .
C13A O14A 1.243(14) .
C13A O15A 1.278(13) .
N1B C6B 1.334(15) .
N1B C2B 1.367(14) .
N1B Ni1 2.062(9) 7_764
C2B C3B 1.414(17) .
C2B H2B 0.9500 .
C3B C4B 1.355(16) .
C3B H3B 0.9500 .
C4B C5B 1.365(19) .
C4B C7B 1.448(16) .
C5B C6B 1.390(19) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C7B C8B 1.354(19) .
C7B C12B 1.438(18) .
C8B C9B 1.352(18) .
C8B H8B 0.9500 .
C9B C10B 1.389(17) .
C9B H9B 0.9500 .
C10B C11B 1.392(18) .
C10B C13B 1.503(16) .
C11B C12B 1.401(16) .
C11B H11B 0.9500 .
C12B H12B 0.9500 .
C13B O15B 1.273(14) .
C13B O14B 1.273(14) .
N1C C2C 1.333(16) .
N1C C6C 1.329(15) .
C2C C3C 1.417(18) .
C2C H2C 0.9500 .
C3C C4C 1.363(17) .
C3C H3C 0.9500 .
C4C C5C 1.408(16) .
C4C C7C 1.488(16) .
C5C C6C 1.438(16) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
C7C C8C 1.375(19) .
C7C C12C 1.387(16) .
C8C C9C 1.429(18) .
C8C H8C 0.9500 .
C9C C10C 1.355(17) .
C9C H9C 0.9500 .
C10C C11C 1.364(18) .
C10C C13C 1.510(17) .
C11C C12C 1.423(15) .
C11C H11C 0.9500 .
C12C H12C 0.9500 .
C13C O15C 1.247(14) .
C13C O14C 1.286(14) .
C13C Ni1 2.442(13) 1_665
O14C Ni1 2.183(10) 1_665
O15C Ni1 2.052(7) 1_665
N1D C2D 1.309(15) .
N1D C6D 1.311(15) .
C2D C3D 1.340(18) .
C2D H2D 0.9500 .
C3D C4D 1.384(18) .
C3D H3D 0.9500 .
C4D C5D 1.335(16) .
C4D C7D 1.474(15) .
C5D C6D 1.447(17) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C7D C8D 1.340(17) .
C7D C12D 1.450(18) .
C8D C9D 1.420(16) .
C8D H8D 0.9500 .
C9D C10D 1.346(17) .
C9D H9D 0.9500 .
C10D C11D 1.426(18) .
C10D C13D 1.517(16) .
C11D C12D 1.356(19) .
C11D H11D 0.9500 .
C12D H12D 0.9500 .
C13D O14D 1.235(16) .
C13D O15D 1.255(16) .
C13D Ni3 2.411(13) 7_864
O14D Ni3 2.186(8) 7_864
O15D Ni3 2.019(8) 7_864
N1E C6E 1.324(15) .
N1E C2E 1.356(15) .
C2E C3E 1.399(16) .
C2E H2E 0.9500 .
C3E C4E 1.405(15) .
C3E H3E 0.9500 .
C4E C5E 1.437(16) .
C4E C7E 1.470(16) .
C5E C6E 1.339(17) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C7E C8E 1.374(15) .
C7E C12E 1.393(15) .
C8E C9E 1.431(16) .
C8E H8E 0.9500 .
C9E C10E 1.361(15) .
C9E H9E 0.9500 .
C10E C11E 1.384(14) .
C10E C13E 1.500(15) .
C11E C12E 1.401(15) .
C11E H11E 0.9500 .
C12E H12E 0.9500 .
C13E O15E 1.230(14) .
C13E O14E 1.271(14) .
N1F C6F 1.320(15) .
N1F C2F 1.342(15) .
N1F Ni3 2.047(9) 7_764
C2F C3F 1.380(18) .
C2F H2F 0.9500 .
C3F C4F 1.425(19) .
C3F H3F 0.9500 .
C4F C5F 1.315(19) .
C4F C7F 1.479(17) .
C5F C6F 1.378(16) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
C7F C12F 1.371(17) .
C7F C8F 1.381(18) .
C8F C9F 1.417(19) .
C8F H8F 0.9500 .
C9F C10F 1.36(2) .
C9F H9F 0.9500 .
C10F C11F 1.397(17) .
C10F C13F 1.507(15) .
C11F C12F 1.385(15) .
C11F H11F 0.9500 .
C12F H12F 0.9500 .
C13F O14F 1.261(14) .
C13F O15F 1.284(13) .
N1G C2G 1.335(14) .
N1G C6G 1.372(13) .
C2G C3G 1.400(16) .
C2G H2G 0.9500 .
C3G C4G 1.440(16) .
C3G H3G 0.9500 .
C4G C5G 1.365(15) .
C4G C7G 1.491(17) .
C5G C6G 1.419(17) .
C5G H5G 0.9500 .
C6G H6G 0.9500 .
C7G C12G 1.377(16) .
C7G C8G 1.390(16) .
C8G C9G 1.406(19) .
C8G H8G 0.9500 .
C9G C10G 1.379(16) .
C9G H9G 0.9500 .
C10G C11G 1.364(15) .
C10G C13G 1.519(15) .
C11G C12G 1.428(15) .
C11G H11G 0.9500 .
C12G H12G 0.9500 .
C13G O15G 1.242(14) .
C13G O14G 1.260(13) .
N1H C6H 1.307(17) .
N1H C2H 1.361(16) .
N1H Ni2 2.027(10) 7_755
C2H C3H 1.423(16) .
C2H H2H 0.9500 .
C3H C4H 1.320(17) .
C3H H3H 0.9500 .
C4H C5H 1.401(16) .
C4H C7H 1.500(15) .
C5H C6H 1.451(16) .
C5H H5H 0.9500 .
C6H H6H 0.9500 .
C7H C8H 1.391(16) .
C7H C12H 1.411(16) .
C8H C9H 1.326(16) .
C8H H8H 0.9500 .
C9H C10H 1.414(17) .
C9H H9H 0.9500 .
C11H C12H 1.408(15) .
C11H C10H 1.422(16) .
C11H H11H 0.9500 .
C12H H12H 0.9500 .
C13H O15H 1.249(14) .
C13H O14H 1.288(14) .
C13H C10H 1.461(14) .
O1J C2J 1.231(5) .
C2J N3J 1.323(5) .
C2J H2J 0.9500 .
N3J C5J 1.448(5) .
N3J C4J 1.453(5) .
C4J H4J1 0.9800 .
C4J H4J2 0.9800 .
C4J H4J3 0.9800 .
C5J H5J1 0.9800 .
C5J H5J2 0.9800 .
C5J H5J3 0.9800 .
O1K C2K 1.228(5) .
C2K N3K 1.318(5) .
C2K H2K 0.9500 .
N3K C5K 1.31(2) .
N3K C4K 1.445(5) .
C4K H4K1 0.9800 .
C4K H4K2 0.9800 .
C4K H4K3 0.9800 .
O1L C2L 1.230(5) .
C2L N3L 1.322(5) .
C2L H2L 0.9500 .
N3L C4L 1.446(5) .
N3L C5L 1.449(5) .
C4L H4L1 0.9800 .
C4L H4L2 0.9800 .
C4L H4L3 0.9800 .
C5L H5L1 0.9800 .
C5L H5L2 0.9800 .
C5L H5L3 0.9800 .
O1M C2M 1.230(5) .
C2M N3M 1.319(5) .
C2M H2M 0.9500 .
N3M C4M 1.444(5) .
N3M C5M 1.444(5) .
C4M H4M1 0.9800 .
C4M H4M2 0.9800 .
C4M H4M3 0.9800 .
C5M H5M1 0.9800 .
C5M H5M2 0.9800 .
C5M H5M3 0.9800 .
O1N C2N 1.431(5) .
C2N C3N 1.540(5) .
C2N H2N1 0.9900 .
C2N H2N2 0.9900 .
C3N H3N1 0.9800 .
C3N H3N2 0.9800 .
C3N H3N3 0.9800 .
C2O O1O 1.432(5) .
C2O C3O 1.541(5) .
C2O H2O1 0.9900 .
C2O H2O2 0.9900 .
C3O H3O1 0.9801 .
C3O H3O2 0.9801 .
C3O H3O3 0.9801 .
C2Q O1Q 1.430(5) .
C2Q C3Q 1.540(5) .
C2Q H2Q1 0.9900 .
C2Q H2Q2 0.9900 .
C5K H5K1 0.9800 .
C5K H5K2 0.9800 .
C5K H5K3 0.9800 .
C3Q H3Q1 0.9800 .
C3Q H3Q2 0.9800 .
C3Q H3Q3 0.9800 .
O2W O2W 0.9(3) 2_845
O2W O2W 0.9(3) 4_685
O2W O2W 1.3(4) 3_975
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_4
O15D Ni3 N1A C6A -177.4(9) 7_865 .
O14E Ni3 N1A C6A 19.7(10) . .
N1F Ni3 N1A C6A -81.1(10) 7_765 .
O14D Ni3 N1A C6A 120.5(9) 7_865 .
O15E Ni3 N1A C6A 32.9(17) . .
C13D Ni3 N1A C6A 151.0(10) 7_865 .
C13E Ni3 N1A C6A 26.4(11) . .
O15D Ni3 N1A C2A 4.9(10) 7_865 .
O14E Ni3 N1A C2A -158.0(9) . .
N1F Ni3 N1A C2A 101.1(9) 7_765 .
O14D Ni3 N1A C2A -57.3(9) 7_865 .
O15E Ni3 N1A C2A -144.8(10) . .
C13D Ni3 N1A C2A -26.7(10) 7_865 .
C13E Ni3 N1A C2A -151.3(8) . .
C6A N1A C2A C3A -0.9(18) . .
Ni3 N1A C2A C3A 177.0(11) . .
N1A C2A C3A C4A 2(2) . .
C2A C3A C4A C5A -1(2) . .
C2A C3A C4A C7A 174.3(12) . .
C3A C4A C5A C6A -0.4(19) . .
C7A C4A C5A C6A -176.2(11) . .
C2A N1A C6A C5A -1.3(18) . .
Ni3 N1A C6A C5A -179.2(10) . .
C4A C5A C6A N1A 2(2) . .
C5A C4A C7A C12A -27.3(19) . .
C3A C4A C7A C12A 156.9(14) . .
C5A C4A C7A C8A 153.4(13) . .
C3A C4A C7A C8A -22.4(19) . .
C12A C7A C8A C9A 9(2) . .
C4A C7A C8A C9A -172.1(12) . .
C7A C8A C9A C10A -7(2) . .
C8A C9A C10A C11A 3(2) . .
C8A C9A C10A C13A 173.8(12) . .
C9A C10A C11A C12A 0(2) . .
C13A C10A C11A C12A -171.3(13) . .
C8A C7A C12A C11A -6(2) . .
C4A C7A C12A C11A 174.6(13) . .
C10A C11A C12A C7A 2(2) . .
C11A C10A C13A O14A 168.3(12) . .
C9A C10A C13A O14A -3.0(17) . .
C11A C10A C13A O15A -9.8(19) . .
C9A C10A C13A O15A 178.9(11) . .
C11A C10A C13A Ni4 93(5) . .
C9A C10A C13A Ni4 -78(5) . .
O15B Ni4 C13A O14A -162.2(6) . .
N1C Ni4 C13A O14A -14.9(9) . .
N1D Ni4 C13A O14A 91.6(7) . .
O14B Ni4 C13A O14A -107.4(7) . .
O15A Ni4 C13A O14A 171.1(11) . .
C13B Ni4 C13A O14A -132.7(7) . .
O15B Ni4 C13A O15A 26.7(9) . .
N1C Ni4 C13A O15A 174.0(7) . .
O14A Ni4 C13A O15A -171.1(11) . .
N1D Ni4 C13A O15A -79.5(7) . .
O14B Ni4 C13A O15A 81.5(7) . .
C13B Ni4 C13A O15A 56.2(8) . .
O15B Ni4 C13A C10A -81(5) . .
N1C Ni4 C13A C10A 66(5) . .
O14A Ni4 C13A C10A 81(5) . .
N1D Ni4 C13A C10A 172(5) . .
O14B Ni4 C13A C10A -26(5) . .
O15A Ni4 C13A C10A -108(5) . .
C13B Ni4 C13A C10A -52(5) . .
O15A C13A O14A Ni4 9.4(12) . .
C10A C13A O14A Ni4 -168.7(10) . .
O15B Ni4 O14A C13A 37.8(12) . .
N1C Ni4 O14A C13A 168.1(7) . .
N1D Ni4 O14A C13A -93.8(7) . .
O14B Ni4 O14A C13A 75.2(7) . .
O15A Ni4 O14A C13A -5.3(7) . .
C13B Ni4 O14A C13A 61.8(8) . .
O14A C13A O15A Ni4 -8.8(11) . .
C10A C13A O15A Ni4 169.3(10) . .
O15B Ni4 O15A C13A -159.4(7) . .
N1C Ni4 O15A C13A -13.1(14) . .
O14A Ni4 O15A C13A 5.1(7) . .
N1D Ni4 O15A C13A 104.1(7) . .
O14B Ni4 O15A C13A -97.5(7) . .
C13B Ni4 O15A C13A -128.8(7) . .
C6B N1B C2B C3B 5.0(19) . .
Ni1 N1B C2B C3B -168.3(10) 7_764 .
N1B C2B C3B C4B -3(2) . .
C2B C3B C4B C5B -1(2) . .
C2B C3B C4B C7B -178.8(13) . .
C3B C4B C5B C6B 2(3) . .
C7B C4B C5B C6B 179.8(16) . .
C2B N1B C6B C5B -4(2) . .
Ni1 N1B C6B C5B 168.6(13) 7_764 .
C4B C5B C6B N1B 1(3) . .
C3B C4B C7B C8B 21(2) . .
C5B C4B C7B C8B -157.1(18) . .
C3B C4B C7B C12B -149.0(15) . .
C5B C4B C7B C12B 33(2) . .
C12B C7B C8B C9B -2(3) . .
C4B C7B C8B C9B -171.7(16) . .
C7B C8B C9B C10B -1(3) . .
C8B C9B C10B C11B 0(2) . .
C8B C9B C10B C13B 178.9(14) . .
C9B C10B C11B C12B 4(2) . .
C13B C10B C11B C12B -175.1(13) . .
C10B C11B C12B C7B -7(2) . .
C8B C7B C12B C11B 6(2) . .
C4B C7B C12B C11B 176.7(15) . .
C9B C10B C13B O15B 178.9(13) . .
C11B C10B C13B O15B -2.3(17) . .
C9B C10B C13B O14B -7.9(19) . .
C11B C10B C13B O14B 170.9(12) . .
C9B C10B C13B Ni4 161(8) . .
C11B C10B C13B Ni4 -20(10) . .
N1C Ni4 C13B O15B 91.1(7) . .
O14A Ni4 C13B O15B -162.8(6) . .
N1D Ni4 C13B O15B -13.3(8) . .
O14B Ni4 C13B O15B 171.6(11) . .
O15A Ni4 C13B O15B -108.3(6) . .
C13A Ni4 C13B O15B -134.0(6) . .
O15B Ni4 C13B O14B -171.6(11) . .
N1C Ni4 C13B O14B -80.4(7) . .
O14A Ni4 C13B O14B 25.7(8) . .
N1D Ni4 C13B O14B 175.1(6) . .
O15A Ni4 C13B O14B 80.2(7) . .
C13A Ni4 C13B O14B 54.4(7) . .
O15B Ni4 C13B C10B 19(9) . .
N1C Ni4 C13B C10B 110(9) . .
O14A Ni4 C13B C10B -144(9) . .
N1D Ni4 C13B C10B 6(9) . .
O14B Ni4 C13B C10B -169(9) . .
O15A Ni4 C13B C10B -89(9) . .
C13A Ni4 C13B C10B -115(9) . .
O15B C13B O14B Ni4 -8.2(10) . .
C10B C13B O14B Ni4 178.7(10) . .
O15B Ni4 O14B C13B 5.0(6) . .
N1C Ni4 O14B C13B 102.2(7) . .
O14A Ni4 O14B C13B -159.9(6) . .
N1D Ni4 O14B C13B -10.7(13) . .
O15A Ni4 O14B C13B -99.0(7) . .
C13A Ni4 O14B C13B -130.3(7) . .
O14B C13B O15B Ni4 8.7(11) . .
C10B C13B O15B Ni4 -177.9(9) . .
N1C Ni4 O15B C13B -93.2(7) . .
O14A Ni4 O15B C13B 37.2(11) . .
N1D Ni4 O15B C13B 169.3(7) . .
O14B Ni4 O15B C13B -5.0(6) . .
O15A Ni4 O15B C13B 75.0(7) . .
C13A Ni4 O15B C13B 61.2(8) . .
O15B Ni4 N1C C2C -177.3(10) . .
O14A Ni4 N1C C2C 19.8(11) . .
N1D Ni4 N1C C2C -80.6(11) . .
O14B Ni4 N1C C2C 119.3(10) . .
O15A Ni4 N1C C2C 36.1(18) . .
C13B Ni4 N1C C2C 150.6(10) . .
C13A Ni4 N1C C2C 27.5(12) . .
O15B Ni4 N1C C6C 5.1(10) . .
O14A Ni4 N1C C6C -157.8(10) . .
N1D Ni4 N1C C6C 101.7(10) . .
O14B Ni4 N1C C6C -58.3(10) . .
O15A Ni4 N1C C6C -141.6(11) . .
C13B Ni4 N1C C6C -27.1(10) . .
C13A Ni4 N1C C6C -150.2(9) . .
C6C N1C C2C C3C 1(2) . .
Ni4 N1C C2C C3C -176.9(11) . .
N1C C2C C3C C4C -2(2) . .
C2C C3C C4C C5C 3(2) . .
C2C C3C C4C C7C -175.4(13) . .
C3C C4C C5C C6C -2.6(18) . .
C7C C4C C5C C6C 175.8(12) . .
C2C N1C C6C C5C -0.5(19) . .
Ni4 N1C C6C C5C 177.3(9) . .
C4C C5C C6C N1C 1.3(19) . .
C3C C4C C7C C8C -25(2) . .
C5C C4C C7C C8C 156.4(16) . .
C3C C4C C7C C12C 156.5(13) . .
C5C C4C C7C C12C -22(2) . .
C12C C7C C8C C9C -9(3) . .
C4C C7C C8C C9C 172.6(15) . .
C7C C8C C9C C10C 5(3) . .
C8C C9C C10C C11C -1(2) . .
C8C C9C C10C C13C -172.2(15) . .
C9C C10C C11C C12C 1(2) . .
C13C C10C C11C C12C 172.1(11) . .
C8C C7C C12C C11C 9(2) . .
C4C C7C C12C C11C -172.6(12) . .
C10C C11C C12C C7C -5(2) . .
C9C C10C C13C O15C 167.4(13) . .
C11C C10C C13C O15C -3.7(18) . .
C9C C10C C13C O14C -11.6(19) . .
C11C C10C C13C O14C 177.3(12) . .
C9C C10C C13C Ni1 96(6) . 1_665
C11C C10C C13C Ni1 -75(6) . 1_665
O15C C13C O14C Ni1 -9.2(11) . 1_665
C10C C13C O14C Ni1 169.8(11) . 1_665
O14C C13C O15C Ni1 9.8(12) . 1_665
C10C C13C O15C Ni1 -169.2(10) . 1_665
O15B Ni4 N1D C2D -178.7(12) . .
N1C Ni4 N1D C2D 83.3(13) . .
O14A Ni4 N1D C2D -15.4(13) . .
O14B Ni4 N1D C2D -164.6(12) . .
O15A Ni4 N1D C2D -77.7(12) . .
C13B Ni4 N1D C2D -171.6(12) . .
C13A Ni4 N1D C2D -46.6(13) . .
O15B Ni4 N1D C6D -11.4(9) . .
N1C Ni4 N1D C6D -109.4(9) . .
O14A Ni4 N1D C6D 151.9(9) . .
O14B Ni4 N1D C6D 2.7(16) . .
O15A Ni4 N1D C6D 89.6(9) . .
C13B Ni4 N1D C6D -4.3(11) . .
C13A Ni4 N1D C6D 120.7(9) . .
C6D N1D C2D C3D 4(3) . .
Ni4 N1D C2D C3D 170.6(14) . .
N1D C2D C3D C4D -3(3) . .
C2D C3D C4D C5D 1(3) . .
C2D C3D C4D C7D -177.6(16) . .
C3D C4D C5D C6D 2(2) . .
C7D C4D C5D C6D -180.0(12) . .
C2D N1D C6D C5D -1(2) . .
Ni4 N1D C6D C5D -168.9(9) . .
C4D C5D C6D N1D -1(2) . .
C5D C4D C7D C8D 26(2) . .
C3D C4D C7D C8D -155.6(17) . .
C5D C4D C7D C12D -144.3(14) . .
C3D C4D C7D C12D 34(2) . .
C12D C7D C8D C9D -7(2) . .
C4D C7D C8D C9D -177.2(14) . .
C7D C8D C9D C10D 8(2) . .
C8D C9D C10D C11D -8(2) . .
C8D C9D C10D C13D 174.3(13) . .
C9D C10D C11D C12D 8(2) . .
C13D C10D C11D C12D -174.2(13) . .
C10D C11D C12D C7D -8(2) . .
C8D C7D C12D C11D 7(2) . .
C4D C7D C12D C11D 178.1(14) . .
C9D C10D C13D O14D -12.2(19) . .
C11D C10D C13D O14D 170.5(12) . .
C9D C10D C13D O15D 169.2(13) . .
C11D C10D C13D O15D -8.0(17) . .
C9D C10D C13D Ni3 145(10) . 7_864
C11D C10D C13D Ni3 -32(11) . 7_864
O15D C13D O14D Ni3 -3.6(11) . 7_864
C10D C13D O14D Ni3 177.8(10) . 7_864
O14D C13D O15D Ni3 3.9(11) . 7_864
C10D C13D O15D Ni3 -177.5(9) . 7_864
N1H Ni2 N1E C6E -83.9(10) 7_754 .
O14F Ni2 N1E C6E 178.9(9) . .
O15G Ni2 N1E C6E 16.3(10) . .
O15F Ni2 N1E C6E 116.0(9) . .
O14G Ni2 N1E C6E 30.4(16) . .
C13G Ni2 N1E C6E 23.4(11) . .
C13F Ni2 N1E C6E 147.5(9) . .
N1H Ni2 N1E C2E 98.2(9) 7_754 .
O14F Ni2 N1E C2E 1.0(9) . .
O15G Ni2 N1E C2E -161.6(8) . .
O15F Ni2 N1E C2E -61.9(9) . .
O14G Ni2 N1E C2E -147.5(10) . .
C13G Ni2 N1E C2E -154.5(8) . .
C13F Ni2 N1E C2E -30.4(9) . .
C6E N1E C2E C3E 2.1(18) . .
Ni2 N1E C2E C3E -179.9(10) . .
N1E C2E C3E C4E -2(2) . .
C2E C3E C4E C5E -0.1(18) . .
C2E C3E C4E C7E 176.8(12) . .
C3E C4E C5E C6E 2.1(19) . .
C7E C4E C5E C6E -174.8(12) . .
C2E N1E C6E C5E 0.1(19) . .
Ni2 N1E C6E C5E -177.9(11) . .
C4E C5E C6E N1E -2(2) . .
C3E C4E C7E C8E 159.7(14) . .
C5E C4E C7E C8E -24(2) . .
C3E C4E C7E C12E -21.7(19) . .
C5E C4E C7E C12E 155.0(13) . .
C12E C7E C8E C9E -8(2) . .
C4E C7E C8E C9E 171.0(14) . .
C7E C8E C9E C10E 3(3) . .
C8E C9E C10E C11E 0(2) . .
C8E C9E C10E C13E -172.7(14) . .
C9E C10E C11E C12E 2(2) . .
C13E C10E C11E C12E 173.8(11) . .
C8E C7E C12E C11E 9(2) . .
C4E C7E C12E C11E -169.9(11) . .
C10E C11E C12E C7E -5.9(19) . .
C9E C10E C13E O15E -6(2) . .
C11E C10E C13E O15E -178.4(12) . .
C9E C10E C13E O14E 169.9(13) . .
C11E C10E C13E O14E -2.2(17) . .
C9E C10E C13E Ni3 114(4) . .
C11E C10E C13E Ni3 -59(5) . .
N1A Ni3 C13E O15E 175.2(7) . .
O15D Ni3 C13E O15E 26.4(9) 7_865 .
O14E Ni3 C13E O15E -172.1(12) . .
N1F Ni3 C13E O15E -79.3(8) 7_765 .
O14D Ni3 C13E O15E 80.1(8) 7_865 .
C13D Ni3 C13E O15E 56.5(8) 7_865 .
N1A Ni3 C13E O14E -12.7(9) . .
O15D Ni3 C13E O14E -161.5(6) 7_865 .
N1F Ni3 C13E O14E 92.7(7) 7_765 .
O14D Ni3 C13E O14E -107.9(7) 7_865 .
O15E Ni3 C13E O14E 172.1(12) . .
C13D Ni3 C13E O14E -131.5(7) 7_865 .
N1A Ni3 C13E C10E 50(4) . .
O15D Ni3 C13E C10E -99(4) 7_865 .
O14E Ni3 C13E C10E 62(4) . .
N1F Ni3 C13E C10E 155(4) 7_765 .
O14D Ni3 C13E C10E -45(4) 7_865 .
O15E Ni3 C13E C10E -126(4) . .
C13D Ni3 C13E C10E -69(4) 7_865 .
O15E C13E O14E Ni3 8.3(12) . .
C10E C13E O14E Ni3 -168.0(9) . .
N1A Ni3 O14E C13E 169.9(7) . .
O15D Ni3 O14E C13E 39.7(12) 7_865 .
N1F Ni3 O14E C13E -93.0(7) 7_765 .
O14D Ni3 O14E C13E 75.2(7) 7_865 .
O15E Ni3 O14E C13E -4.5(7) . .
C13D Ni3 O14E C13E 64.3(8) 7_865 .
O14E C13E O15E Ni3 -7.6(11) . .
C10E C13E O15E Ni3 168.5(11) . .
N1A Ni3 O15E C13E -10.2(15) . .
O15D Ni3 O15E C13E -159.5(7) 7_865 .
O14E Ni3 O15E C13E 4.7(7) . .
N1F Ni3 O15E C13E 104.3(8) 7_765 .
O14D Ni3 O15E C13E -99.2(8) 7_865 .
C13D Ni3 O15E C13E -129.0(8) 7_865 .
C6F N1F C2F C3F -4(2) . .
Ni3 N1F C2F C3F 171.7(12) 7_764 .
N1F C2F C3F C4F -2(2) . .
C2F C3F C4F C5F 7(2) . .
C2F C3F C4F C7F -175.0(14) . .
C3F C4F C5F C6F -6(2) . .
C7F C4F C5F C6F 176.3(13) . .
C2F N1F C6F C5F 5.3(19) . .
Ni3 N1F C6F C5F -170.4(10) 7_764 .
C4F C5F C6F N1F -1(2) . .
C5F C4F C7F C12F 33(2) . .
C3F C4F C7F C12F -145.3(15) . .
C5F C4F C7F C8F -142.2(16) . .
C3F C4F C7F C8F 40(2) . .
C12F C7F C8F C9F -5(2) . .
C4F C7F C8F C9F 170.2(14) . .
C7F C8F C9F C10F 2(2) . .
C8F C9F C10F C11F 3(2) . .
C8F C9F C10F C13F -178.1(13) . .
C9F C10F C11F C12F -5(2) . .
C13F C10F C11F C12F 175.8(12) . .
C8F C7F C12F C11F 2(2) . .
C4F C7F C12F C11F -172.4(13) . .
C10F C11F C12F C7F 3(2) . .
C9F C10F C13F O14F -8.1(18) . .
C11F C10F C13F O14F 170.7(12) . .
C9F C10F C13F O15F 171.5(12) . .
C11F C10F C13F O15F -9.7(19) . .
C9F C10F C13F Ni2 -34(10) . .
C11F C10F C13F Ni2 145(9) . .
N1H Ni2 C13F O14F -11.9(8) 7_754 .
N1E Ni2 C13F O14F 92.0(7) . .
O15G Ni2 C13F O14F -161.9(6) . .
O15F Ni2 C13F O14F 176.9(11) . .
O14G Ni2 C13F O14F -106.9(7) . .
C13G Ni2 C13F O14F -132.6(6) . .
N1H Ni2 C13F O15F 171.2(6) 7_754 .
N1E Ni2 C13F O15F -84.9(7) . .
O14F Ni2 C13F O15F -176.9(11) . .
O15G Ni2 C13F O15F 21.2(8) . .
O14G Ni2 C13F O15F 76.2(7) . .
C13G Ni2 C13F O15F 50.6(7) . .
N1H Ni2 C13F C10F 15(10) 7_754 .
N1E Ni2 C13F C10F 119(10) . .
O14F Ni2 C13F C10F 27(9) . .
O15G Ni2 C13F C10F -135(10) . .
O15F Ni2 C13F C10F -156(10) . .
O14G Ni2 C13F C10F -80(10) . .
C13G Ni2 C13F C10F -105(10) . .
O15F C13F O14F Ni2 3.2(11) . .
C10F C13F O14F Ni2 -177.1(10) . .
N1H Ni2 O14F C13F 170.4(7) 7_754 .
N1E Ni2 O14F C13F -92.3(7) . .
O15G Ni2 O14F C13F 38.1(11) . .
O15F Ni2 O14F C13F -1.8(6) . .
O14G Ni2 O14F C13F 76.5(7) . .
C13G Ni2 O14F C13F 62.6(8) . .
O14F C13F O15F Ni2 -3.0(10) . .
C10F C13F O15F Ni2 177.4(11) . .
N1H Ni2 O15F C13F -18.7(13) 7_754 .
N1E Ni2 O15F C13F 98.4(7) . .
O14F Ni2 O15F C13F 1.8(6) . .
O15G Ni2 O15F C13F -163.5(6) . .
O14G Ni2 O15F C13F -103.0(7) . .
C13G Ni2 O15F C13F -133.9(7) . .
O15C Ni1 N1G C2G 14.8(11) 1_445 .
O14H Ni1 N1G C2G 178.7(10) . .
N1B Ni1 N1G C2G -84.8(11) 7_765 .
O14C Ni1 N1G C2G 29.6(17) 1_445 .
O15H Ni1 N1G C2G 115.6(10) . .
C13H Ni1 N1G C2G 146.3(10) . .
C13C Ni1 N1G C2G 22.2(12) 1_445 .
O15C Ni1 N1G C6G -159.8(9) 1_445 .
O14H Ni1 N1G C6G 4.1(10) . .
N1B Ni1 N1G C6G 100.6(10) 7_765 .
O14C Ni1 N1G C6G -145.0(10) 1_445 .
O15H Ni1 N1G C6G -59.0(10) . .
C13H Ni1 N1G C6G -28.3(10) . .
C13C Ni1 N1G C6G -152.4(9) 1_445 .
C6G N1G C2G C3G -1(2) . .
Ni1 N1G C2G C3G -175.5(11) . .
N1G C2G C3G C4G -1(2) . .
C2G C3G C4G C5G 1.6(19) . .
C2G C3G C4G C7G -175.2(12) . .
C3G C4G C5G C6G 0.1(19) . .
C7G C4G C5G C6G 176.8(12) . .
C2G N1G C6G C5G 2.5(19) . .
Ni1 N1G C6G C5G 177.4(10) . .
C4G C5G C6G N1G -2(2) . .
C5G C4G C7G C12G -23.3(18) . .
C3G C4G C7G C12G 153.4(12) . .
C5G C4G C7G C8G 158.7(13) . .
C3G C4G C7G C8G -24.6(18) . .
C12G C7G C8G C9G -6(2) . .
C4G C7G C8G C9G 172.2(14) . .
C7G C8G C9G C10G -1(3) . .
C8G C9G C10G C11G 5(2) . .
C8G C9G C10G C13G -170.8(14) . .
C9G C10G C11G C12G -2.1(19) . .
C13G C10G C11G C12G 174.1(11) . .
C8G C7G C12G C11G 8.8(19) . .
C4G C7G C12G C11G -169.2(11) . .
C10G C11G C12G C7G -4.9(17) . .
C11G C10G C13G O15G -2.4(17) . .
C9G C10G C13G O15G 173.7(13) . .
C11G C10G C13G O14G 180.0(12) . .
C9G C10G C13G O14G -4(2) . .
C11G C10G C13G Ni2 -69(5) . .
C9G C10G C13G Ni2 108(4) . .
N1H Ni2 C13G O15G 92.1(7) 7_754 .
N1E Ni2 C13G O15G -13.7(9) . .
O14F Ni2 C13G O15G -161.6(6) . .
O15F Ni2 C13G O15G -108.4(7) . .
O14G Ni2 C13G O15G 171.2(12) . .
C13F Ni2 C13G O15G -132.3(7) . .
N1H Ni2 C13G O14G -79.1(8) 7_754 .
N1E Ni2 C13G O14G 175.1(7) . .
O14F Ni2 C13G O14G 27.2(9) . .
O15G Ni2 C13G O14G -171.2(12) . .
O15F Ni2 C13G O14G 80.4(7) . .
C13F Ni2 C13G O14G 56.6(8) . .
N1H Ni2 C13G C10G 164(4) 7_754 .
N1E Ni2 C13G C10G 58(4) . .
O14F Ni2 C13G C10G -90(4) . .
O15G Ni2 C13G C10G 72(4) . .
O15F Ni2 C13G C10G -36(4) . .
O14G Ni2 C13G C10G -117(5) . .
C13F Ni2 C13G C10G -60(4) . .
O15G C13G O14G Ni2 -9.1(12) . .
C10G C13G O14G Ni2 168.4(10) . .
N1H Ni2 O14G C13G 104.2(8) 7_754 .
N1E Ni2 O14G C13G -10.7(15) . .
O14F Ni2 O14G C13G -158.9(7) . .
O15G Ni2 O14G C13G 5.1(7) . .
O15F Ni2 O14G C13G -98.1(7) . .
C13F Ni2 O14G C13G -128.8(8) . .
O14G C13G O15G Ni2 9.7(13) . .
C10G C13G O15G Ni2 -167.8(9) . .
N1H Ni2 O15G C13G -93.2(7) 7_754 .
N1E Ni2 O15G C13G 169.1(7) . .
O14F Ni2 O15G C13G 38.6(11) . .
O15F Ni2 O15G C13G 73.9(7) . .
O14G Ni2 O15G C13G -5.2(7) . .
C13F Ni2 O15G C13G 62.8(8) . .
C6H N1H C2H C3H 5.6(19) . .
Ni2 N1H C2H C3H -170.4(10) 7_755 .
N1H C2H C3H C4H -1(2) . .
C2H C3H C4H C5H -5(2) . .
C2H C3H C4H C7H 178.0(13) . .
C3H C4H C5H C6H 5(2) . .
C7H C4H C5H C6H -177.6(13) . .
C2H N1H C6H C5H -5(2) . .
Ni2 N1H C6H C5H 170.4(11) 7_755 .
C4H C5H C6H N1H 0(2) . .
C3H C4H C7H C8H 27(2) . .
C5H C4H C7H C8H -149.8(15) . .
C3H C4H C7H C12H -141.3(15) . .
C5H C4H C7H C12H 42(2) . .
C12H C7H C8H C9H 2(2) . .
C4H C7H C8H C9H -167.0(15) . .
C7H C8H C9H C10H -2(3) . .
C10H C11H C12H C7H -7(2) . .
C8H C7H C12H C11H 3(2) . .
C4H C7H C12H C11H 171.9(13) . .
N1G Ni1 C13H O15H -84.2(7) . .
O15C Ni1 C13H O15H 23.5(8) 1_445 .
O14H Ni1 C13H O15H -175.6(10) . .
N1B Ni1 C13H O15H 171.4(6) 7_765 .
O14C Ni1 C13H O15H 77.4(7) 1_445 .
C13C Ni1 C13H O15H 51.7(7) 1_445 .
N1G Ni1 C13H O14H 91.5(6) . .
O15C Ni1 C13H O14H -160.9(5) 1_445 .
N1B Ni1 C13H O14H -13.0(8) 7_765 .
O14C Ni1 C13H O14H -106.9(6) 1_445 .
O15H Ni1 C13H O14H 175.6(10) . .
C13C Ni1 C13H O14H -132.6(6) 1_445 .
N1G Ni1 C13H C10H 134(8) . .
O15C Ni1 C13H C10H -119(8) 1_445 .
O14H Ni1 C13H C10H 42(8) . .
N1B Ni1 C13H C10H 29(8) 7_765 .
O14C Ni1 C13H C10H -65(8) 1_445 .
O15H Ni1 C13H C10H -142(8) . .
C13C Ni1 C13H C10H -90(8) 1_445 .
O15H C13H O14H Ni1 4.7(11) . .
C10H C13H O14H Ni1 -175.3(9) . .
N1G Ni1 O14H C13H -93.4(7) . .
O15C Ni1 O14H C13H 41.3(11) 1_445 .
N1B Ni1 O14H C13H 169.6(6) 7_765 .
O14C Ni1 O14H C13H 76.0(7) 1_445 .
O15H Ni1 O14H C13H -2.5(6) . .
C13C Ni1 O14H C13H 62.7(8) 1_445 .
O14H C13H O15H Ni1 -4.4(11) . .
C10H C13H O15H Ni1 175.5(10) . .
N1G Ni1 O15H C13H 99.4(7) . .
O15C Ni1 O15H C13H -161.6(6) 1_445 .
O14H Ni1 O15H C13H 2.6(6) . .
N1B Ni1 O15H C13H -17.8(12) 7_765 .
O14C Ni1 O15H C13H -101.3(7) 1_445 .
C13C Ni1 O15H C13H -132.5(7) 1_445 .
O1J C2J N3J C5J 7(4) . .
O1J C2J N3J C4J 179(2) . .
O1K C2K N3K C5K -174(4) . .
O1K C2K N3K C4K 1(5) . .
O1L C2L N3L C4L 6(4) . .
O1L C2L N3L C5L 177(2) . .
O1M C2M N3M C4M -7(5) . .
O1M C2M N3M C5M -176(3) . .
C8H C9H C10H C11H -2(2) . .
C8H C9H C10H C13H 177.2(14) . .
C12H C11H C10H C9H 6.1(19) . .
C12H C11H C10H C13H -172.9(12) . .
O15H C13H C10H C9H -3.8(19) . .
O14H C13H C10H C9H 176.1(12) . .
Ni1 C13H C10H C9H 136(8) . .
O15H C13H C10H C11H 175.0(11) . .
O14H C13H C10H C11H -5.0(17) . .
Ni1 C13H C10H C11H -45(9) . .
