#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:16:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179835 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/31/7013127.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_7013127
loop_
_publ_author_name
'Guillem Aromí'
'Olivier Roubeau'
'Madeleine Helliwell'
'Simon J. Teat'
'Richard E. P. Winpenny'
_publ_section_title
;
 Novel topologies in NiII cluster chemistry: Incorporation of
 alkaline-earth metals in the new [NiII6MgII2] and [NiII8MII](M = Sr,
 Ba) cages
;
_journal_issue                   17
_journal_name_full               'Dalton Trans.'
_journal_page_first              3436
_journal_page_last               3442
_journal_paper_doi               10.1039/b304713j
_journal_year                    2003
_chemical_formula_sum            'C130 H168 Mg2 N19 Ni6 O32'
_chemical_formula_weight         2909.71
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.611(3)
_cell_angle_beta                 96.863(2)
_cell_angle_gamma                103.231(3)
_cell_formula_units_Z            1
_cell_length_a                   13.3879(17)
_cell_length_b                   16.4548(19)
_cell_length_c                   17.029(2)
_cell_measurement_reflns_used    4779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.28
_cell_volume                     3575.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18721
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.8468
_exptl_absorpt_correction_T_min  0.7247
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1529
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         12422
_refine_ls_number_restraints     499
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1024P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                8080
_reflns_number_total             12422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304713j.txt
_cod_data_source_block           h:\s1464\work\s1464m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        3575.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013127
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.82463(5) 0.89301(4) 0.27412(3) 0.03344(17) Uani 1 1 d . . .
Ni2 Ni 0.60748(4) 0.74316(4) 0.27625(4) 0.03394(17) Uani 1 1 d . . .
Ni3 Ni 0.86560(5) 0.73853(4) 0.30879(4) 0.03855(19) Uani 1 1 d . . .
Mg1 Mg 0.99447(11) 0.91302(8) 0.44559(8) 0.0261(3) Uani 1 1 d . . .
O1 O 0.7484(2) 0.77110(18) 0.24576(18) 0.0354(8) Uani 1 1 d . . .
O2 O 0.8041(3) 0.9140(2) 0.15696(19) 0.0462(9) Uani 1 1 d . . .
O3 O 0.7651(3) 0.7833(3) 0.0901(2) 0.0602(11) Uani 1 1 d . . .
O4 O 0.7068(2) 0.94588(19) 0.29695(18) 0.0360(8) Uani 1 1 d . . .
O5 O 0.5639(2) 0.84667(19) 0.2402(2) 0.0412(8) Uani 1 1 d . . .
O6 O 0.9844(2) 1.03358(18) 0.43852(17) 0.0334(7) Uani 1 1 d . . .
O7 O 0.8489(2) 0.84965(17) 0.39035(17) 0.0300(7) Uani 1 1 d . . .
O8 O 0.9525(2) 0.8362(2) 0.25852(19) 0.0378(8) Uani 1 1 d . . .
O9 O 1.0796(2) 0.9122(2) 0.35482(19) 0.0393(8) Uani 1 1 d . . .
O10 O 0.6197(2) 0.62576(19) 0.3030(2) 0.0415(8) Uani 1 1 d . . .
O11 O 0.7833(2) 0.65470(19) 0.3676(2) 0.0413(8) Uani 1 1 d . . .
O12 O 0.5628(4) 0.5454(2) 0.1519(3) 0.0784(15) Uani 1 1 d . . .
H12 H 0.5734 0.5586 0.2021 0.118 Uiso 1 1 calc R . .
O13 O 0.4607(2) 0.7101(2) 0.3186(2) 0.0487(9) Uani 1 1 d . . .
O14 O 0.9926(3) 0.7126(2) 0.3736(2) 0.0475(9) Uani 1 1 d . . .
O15 O 1.0444(3) 0.8157(2) 0.4788(2) 0.0454(9) Uani 1 1 d . . .
O16 O 0.9472(4) 0.5579(3) 0.2888(3) 0.0826(15) Uani 1 1 d . . .
H16 H 0.9584 0.6000 0.3253 0.124 Uiso 1 1 calc R . .
N1 N 0.9202(3) 1.0116(2) 0.3031(2) 0.0352(9) Uani 1 1 d . . .
N2 N 0.9236(3) 1.0615(3) 0.2448(2) 0.0413(10) Uani 1 1 d . . .
H2 H 0.8967 1.0428 0.1941 0.050 Uiso 1 1 calc R . .
N3 N 0.6711(3) 0.7998(2) 0.3930(2) 0.0336(9) Uani 1 1 d . . .
N4 N 0.6132(3) 0.7882(2) 0.4528(2) 0.0347(9) Uani 1 1 d . . .
H4 H 0.5454 0.7678 0.4444 0.042 Uiso 1 1 calc R . .
N5 N 0.5380(3) 0.6811(2) 0.1610(2) 0.0369(10) Uani 1 1 d . . .
N6 N 0.4891(3) 0.7219(2) 0.1098(2) 0.0430(11) Uani 1 1 d . . .
H6 H 0.4850 0.7746 0.1222 0.052 Uiso 1 1 calc R . .
N7 N 0.8782(4) 0.6485(3) 0.2175(3) 0.0539(12) Uani 1 1 d . . .
N8 N 0.8393(4) 0.6441(3) 0.1387(3) 0.0608(14) Uani 1 1 d . B .
H8 H 0.8156 0.6844 0.1195 0.073 Uiso 1 1 calc R . .
C1 C 0.7788(4) 0.8608(4) 0.0929(3) 0.0531(14) Uani 1 1 d U . .
C2 C 0.7587(6) 0.8927(4) 0.0125(3) 0.0695(16) Uani 1 1 d U . .
C3 C 0.7671(9) 0.9907(5) 0.0266(5) 0.139(4) Uani 1 1 d U . .
H3A H 0.8403 1.0216 0.0403 0.209 Uiso 1 1 calc R . .
H3B H 0.7299 1.0048 0.0706 0.209 Uiso 1 1 calc R . .
H3C H 0.7363 1.0066 -0.0225 0.209 Uiso 1 1 calc R . .
C4 C 0.8362(6) 0.8760(5) -0.0355(4) 0.091(2) Uani 1 1 d U . .
H4A H 0.8338 0.8155 -0.0426 0.137 Uiso 1 1 calc R . .
H4B H 0.9052 0.9086 -0.0085 0.137 Uiso 1 1 calc R . .
H4C H 0.8220 0.8926 -0.0881 0.137 Uiso 1 1 calc R . .
C5 C 0.6481(6) 0.8540(6) -0.0260(4) 0.108(3) Uani 1 1 d U . .
H5A H 0.6322 0.8801 -0.0729 0.162 Uiso 1 1 calc R . .
H5B H 0.6016 0.8636 0.0126 0.162 Uiso 1 1 calc R . .
H5C H 0.6382 0.7930 -0.0428 0.162 Uiso 1 1 calc R . .
C6 C 0.6154(4) 0.9227(3) 0.2613(3) 0.0375(11) Uani 1 1 d U . .
C7 C 0.5595(4) 0.9916(3) 0.2447(3) 0.0398(11) Uani 1 1 d U . .
C8 C 0.6394(4) 1.0735(3) 0.2415(4) 0.0579(15) Uani 1 1 d U . .
H8A H 0.6034 1.1173 0.2303 0.087 Uiso 1 1 calc R . .
H8B H 0.6805 1.0634 0.1990 0.087 Uiso 1 1 calc R . .
H8C H 0.6854 1.0923 0.2932 0.087 Uiso 1 1 calc R . .
C9 C 0.4871(4) 0.9639(3) 0.1643(3) 0.0482(13) Uani 1 1 d U . .
H9A H 0.4340 0.9125 0.1663 0.072 Uiso 1 1 calc R . .
H9B H 0.5274 0.9525 0.1215 0.072 Uiso 1 1 calc R . .
H9C H 0.4534 1.0091 0.1534 0.072 Uiso 1 1 calc R . .
C10 C 0.4953(4) 1.0043(3) 0.3107(3) 0.0515(13) Uani 1 1 d U . .
H10A H 0.5412 1.0232 0.3624 0.077 Uiso 1 1 calc R . .
H10B H 0.4457 0.9507 0.3122 0.077 Uiso 1 1 calc R . .
H10C H 0.4575 1.0471 0.3003 0.077 Uiso 1 1 calc R . .
C11 C 0.9699(3) 1.0636(3) 0.3698(3) 0.0334(11) Uani 1 1 d U . .
C12 C 1.0037(4) 1.1461(3) 0.3540(3) 0.0415(12) Uani 1 1 d U . .
H12A H 1.0407 1.1947 0.3916 0.050 Uiso 1 1 calc R . .
C13 C 0.9731(4) 1.1430(3) 0.2743(3) 0.0416(12) Uani 1 1 d U . .
C14 C 0.9871(4) 1.2096(4) 0.2236(3) 0.0514(13) Uani 1 1 d U . .
C15 C 0.9979(5) 1.2947(4) 0.2609(4) 0.0668(16) Uani 1 1 d U . .
H15 H 0.9955 1.3072 0.3167 0.080 Uiso 1 1 calc R . .
C16 C 1.0120(6) 1.3599(4) 0.2148(4) 0.0803(19) Uani 1 1 d U . .
H16A H 1.0194 1.4168 0.2389 0.096 Uiso 1 1 calc R . .
C17 C 1.0150(6) 1.3398(5) 0.1335(5) 0.089(2) Uani 1 1 d U . .
H17 H 1.0267 1.3840 0.1025 0.107 Uiso 1 1 calc R . .
C18 C 1.0021(7) 1.2609(5) 0.0983(5) 0.097(2) Uani 1 1 d U . .
H18 H 1.0028 1.2484 0.0423 0.116 Uiso 1 1 calc R . .
C19 C 0.9872(6) 1.1948(5) 0.1451(4) 0.083(2) Uani 1 1 d U . .
H19 H 0.9769 1.1381 0.1193 0.099 Uiso 1 1 calc R . .
C20 C 0.7693(3) 0.8325(3) 0.4309(3) 0.0301(10) Uani 1 1 d U . .
C21 C 0.7708(4) 0.8410(3) 0.5137(3) 0.0344(10) Uani 1 1 d U . .
H21 H 0.8303 0.8634 0.5536 0.041 Uiso 1 1 calc R . .
C22 C 0.6712(4) 0.8114(3) 0.5270(3) 0.0352(10) Uani 1 1 d U . .
C23 C 0.6276(4) 0.7998(3) 0.6003(3) 0.0418(11) Uani 1 1 d U . .
C24 C 0.6943(5) 0.8162(6) 0.6728(4) 0.095(3) Uani 1 1 d U . .
H24 H 0.7668 0.8374 0.6740 0.114 Uiso 1 1 calc R . .
C25 C 0.6561(5) 0.8018(7) 0.7435(4) 0.115(3) Uani 1 1 d U . .
H25 H 0.7028 0.8126 0.7924 0.138 Uiso 1 1 calc R . .
C26 C 0.5513(5) 0.7721(5) 0.7435(4) 0.077(2) Uani 1 1 d U . .
H26 H 0.5255 0.7621 0.7918 0.093 Uiso 1 1 calc R . .
C27 C 0.4855(4) 0.7575(3) 0.6735(3) 0.0465(12) Uani 1 1 d U . .
H27 H 0.4128 0.7386 0.6729 0.056 Uiso 1 1 calc R . .
C28 C 0.5234(4) 0.7699(3) 0.6027(3) 0.0397(11) Uani 1 1 d U . .
H28 H 0.4759 0.7574 0.5541 0.048 Uiso 1 1 calc R . .
C29 C 1.0472(4) 0.8775(3) 0.2837(3) 0.0367(10) Uani 1 1 d U A .
C30 C 1.1212(4) 0.8811(4) 0.2230(3) 0.0547(13) Uani 1 1 d U . .
C31A C 1.0867(15) 0.9243(13) 0.1573(10) 0.085(5) Uani 0.478(9) 1 d PU A 1
H31A H 1.0131 0.8987 0.1365 0.128 Uiso 0.478(9) 1 calc PR A 1
H31B H 1.1279 0.9183 0.1140 0.128 Uiso 0.478(9) 1 calc PR A 1
H31C H 1.0963 0.9845 0.1780 0.128 Uiso 0.478(9) 1 calc PR A 1
C32A C 1.2336(10) 0.9127(11) 0.2623(9) 0.083(5) Uani 0.478(9) 1 d PU A 1
H32A H 1.2488 0.8770 0.3015 0.124 Uiso 0.478(9) 1 calc PR A 1
H32B H 1.2459 0.9713 0.2895 0.124 Uiso 0.478(9) 1 calc PR A 1
H32C H 1.2789 0.9105 0.2213 0.124 Uiso 0.478(9) 1 calc PR A 1
C33A C 1.1134(12) 0.7851(9) 0.1855(10) 0.077(4) Uani 0.478(9) 1 d PU A 1
H33A H 1.1337 0.7548 0.2281 0.116 Uiso 0.478(9) 1 calc PR A 1
H33B H 1.1598 0.7839 0.1453 0.116 Uiso 0.478(9) 1 calc PR A 1
H33C H 1.0417 0.7578 0.1601 0.116 Uiso 0.478(9) 1 calc PR A 1
C31B C 1.0581(11) 0.8613(13) 0.1374(8) 0.095(5) Uani 0.522(9) 1 d PU A 2
H31D H 1.1058 0.8642 0.0979 0.142 Uiso 0.522(9) 1 calc PR A 2
H31E H 1.0169 0.9029 0.1314 0.142 Uiso 0.522(9) 1 calc PR A 2
H31F H 1.0116 0.8044 0.1288 0.142 Uiso 0.522(9) 1 calc PR A 2
C32B C 1.1901(9) 0.9764(8) 0.2378(7) 0.067(3) Uani 0.522(9) 1 d PU A 2
H32D H 1.2397 0.9821 0.1997 0.101 Uiso 0.522(9) 1 calc PR A 2
H32E H 1.2280 0.9908 0.2927 0.101 Uiso 0.522(9) 1 calc PR A 2
H32F H 1.1449 1.0148 0.2300 0.101 Uiso 0.522(9) 1 calc PR A 2
C33B C 1.1906(11) 0.8224(9) 0.2397(9) 0.077(4) Uani 0.522(9) 1 d PU A 2
H33D H 1.2396 0.8244 0.2012 0.116 Uiso 0.522(9) 1 calc PR A 2
H33E H 1.1479 0.7644 0.2345 0.116 Uiso 0.522(9) 1 calc PR A 2
H33F H 1.2291 0.8405 0.2943 0.116 Uiso 0.522(9) 1 calc PR A 2
C34 C 0.6916(4) 0.6124(3) 0.3526(3) 0.0395(11) Uani 1 1 d U . .
C35 C 0.6596(4) 0.5385(3) 0.3991(4) 0.0514(13) Uani 1 1 d U . .
C36 C 0.6179(8) 0.5753(5) 0.4702(5) 0.125(3) Uani 1 1 d U . .
H36A H 0.5799 0.5293 0.4946 0.188 Uiso 1 1 calc R . .
H36B H 0.5709 0.6094 0.4526 0.188 Uiso 1 1 calc R . .
H36C H 0.6757 0.6111 0.5097 0.188 Uiso 1 1 calc R . .
C37 C 0.7478(6) 0.5025(6) 0.4204(7) 0.134(4) Uani 1 1 d U . .
H37A H 0.7264 0.4565 0.4508 0.201 Uiso 1 1 calc R . .
H37B H 0.8049 0.5466 0.4533 0.201 Uiso 1 1 calc R . .
H37C H 0.7710 0.4802 0.3714 0.201 Uiso 1 1 calc R . .
C38 C 0.5735(7) 0.4693(4) 0.3470(5) 0.118(3) Uani 1 1 d U . .
H38A H 0.6017 0.4412 0.3035 0.177 Uiso 1 1 calc R . .
H38B H 0.5191 0.4943 0.3242 0.177 Uiso 1 1 calc R . .
H38C H 0.5439 0.4278 0.3796 0.177 Uiso 1 1 calc R . .
C39 C 0.5255(4) 0.6047(3) 0.1191(3) 0.0493(14) Uani 1 1 d U . .
C40 C 0.4712(4) 0.5968(3) 0.0433(3) 0.0537(15) Uani 1 1 d U . .
H40 H 0.4537 0.5483 0.0026 0.064 Uiso 1 1 calc R . .
C41 C 0.4476(4) 0.6728(3) 0.0383(3) 0.0400(11) Uani 1 1 d U . .
C42 C 0.3887(4) 0.6994(3) -0.0269(3) 0.0437(12) Uani 1 1 d U . .
C43 C 0.3615(4) 0.6513(4) -0.1016(3) 0.0535(14) Uani 1 1 d U . .
H43 H 0.3834 0.6004 -0.1109 0.064 Uiso 1 1 calc R . .
C44 C 0.3040(4) 0.6734(4) -0.1639(3) 0.0565(14) Uani 1 1 d U . .
H44 H 0.2871 0.6383 -0.2150 0.068 Uiso 1 1 calc R . .
C45 C 0.2718(5) 0.7449(4) -0.1520(4) 0.0717(18) Uani 1 1 d U . .
H45 H 0.2328 0.7613 -0.1949 0.086 Uiso 1 1 calc R . .
C46 C 0.2954(7) 0.7937(5) -0.0783(5) 0.121(3) Uani 1 1 d U . .
H46 H 0.2720 0.8440 -0.0694 0.145 Uiso 1 1 calc R . .
C47 C 0.3540(7) 0.7703(4) -0.0153(5) 0.107(3) Uani 1 1 d U . .
H47 H 0.3695 0.8047 0.0361 0.128 Uiso 1 1 calc R . .
C48 C 0.3722(5) 0.7269(5) 0.2779(4) 0.083(2) Uani 1 1 d . . .
H48A H 0.3766 0.7877 0.2891 0.125 Uiso 1 1 calc R . .
H48B H 0.3101 0.6956 0.2960 0.125 Uiso 1 1 calc R . .
H48C H 0.3680 0.7091 0.2201 0.125 Uiso 1 1 calc R . .
C49 C 1.0452(4) 0.7455(3) 0.4420(4) 0.0446(13) Uani 1 1 d U . .
C50 C 1.1129(4) 0.6933(3) 0.4817(4) 0.0543(13) Uani 1 1 d U . .
C51 C 1.1817(4) 0.7450(3) 0.5594(4) 0.0586(15) Uani 1 1 d U . .
H51A H 1.1379 0.7648 0.5960 0.088 Uiso 1 1 calc R . .
H51B H 1.2304 0.7939 0.5465 0.088 Uiso 1 1 calc R . .
H51C H 1.2206 0.7094 0.5850 0.088 Uiso 1 1 calc R . .
C52 C 1.0392(5) 0.6147(3) 0.5019(4) 0.0701(18) Uani 1 1 d U . .
H52A H 0.9935 0.6328 0.5378 0.105 Uiso 1 1 calc R . .
H52B H 1.0802 0.5809 0.5284 0.105 Uiso 1 1 calc R . .
H52C H 0.9972 0.5805 0.4524 0.105 Uiso 1 1 calc R . .
C53 C 1.1834(5) 0.6667(4) 0.4234(4) 0.0716(16) Uani 1 1 d U . .
H53A H 1.2281 0.6353 0.4493 0.107 Uiso 1 1 calc R . .
H53B H 1.2265 0.7173 0.4085 0.107 Uiso 1 1 calc R . .
H53C H 1.1404 0.6306 0.3751 0.107 Uiso 1 1 calc R . .
C54 C 0.9049(5) 0.5765(4) 0.2200(5) 0.0696(17) Uani 1 1 d U . .
C55 C 0.8818(6) 0.5270(4) 0.1437(5) 0.081(2) Uani 1 1 d U B .
H55 H 0.8928 0.4722 0.1299 0.097 Uiso 1 1 calc R . .
C56 C 0.8414(6) 0.5713(4) 0.0943(4) 0.0767(18) Uani 1 1 d U . .
C57A C 0.8232(10) 0.5391(7) 0.0174(5) 0.066(4) Uiso 0.491(15) 1 d PGU B 3
C58A C 0.7587(10) 0.5807(6) -0.0226(7) 0.062(4) Uiso 0.491(15) 1 d PGU B 3
H58A H 0.7383 0.6263 0.0059 0.074 Uiso 0.491(15) 1 calc PR B 3
C59A C 0.7241(10) 0.5556(8) -0.1044(7) 0.098(5) Uiso 0.491(15) 1 d PGU B 3
H59A H 0.6800 0.5840 -0.1318 0.117 Uiso 0.491(15) 1 calc PR B 3
C60A C 0.7539(12) 0.4889(9) -0.1462(5) 0.090(6) Uiso 0.491(15) 1 d PGU B 3
H60A H 0.7303 0.4718 -0.2021 0.108 Uiso 0.491(15) 1 calc PR B 3
C61A C 0.8184(11) 0.4473(7) -0.1062(7) 0.099(5) Uiso 0.491(15) 1 d PGU B 3
H61A H 0.8388 0.4018 -0.1347 0.119 Uiso 0.491(15) 1 calc PR B 3
C62A C 0.8530(10) 0.4724(7) -0.0243(7) 0.080(4) Uiso 0.491(15) 1 d PGU B 3
H62A H 0.8971 0.4440 0.0030 0.096 Uiso 0.491(15) 1 calc PR B 3
C57B C 0.7889(10) 0.5550(7) -0.0001(7) 0.040(3) Uiso 0.509(15) 1 d PU B 4
C58B C 0.7196(11) 0.6035(9) -0.0304(8) 0.066(4) Uiso 0.509(15) 1 d PU B 4
H58B H 0.7024 0.6475 0.0032 0.079 Uiso 0.509(15) 1 calc PR B 4
C59B C 0.7007(19) 0.5096(14) -0.1588(14) 0.130(6) Uiso 0.509(15) 1 d PU B 4
H59B H 0.6629 0.4875 -0.2110 0.156 Uiso 0.509(15) 1 calc PR B 4
C60B C 0.6783(15) 0.5810(12) -0.1154(11) 0.106(5) Uiso 0.509(15) 1 d PU B 4
H60B H 0.6375 0.6131 -0.1409 0.127 Uiso 0.509(15) 1 calc PR B 4
C61B C 0.7766(16) 0.4691(12) -0.1288(12) 0.094(5) Uiso 0.509(15) 1 d PU B 4
H61B H 0.8006 0.4293 -0.1624 0.113 Uiso 0.509(15) 1 calc PR B 4
C62B C 0.8138(11) 0.4917(9) -0.0465(8) 0.068(4) Uiso 0.509(15) 1 d PU B 4
H62B H 0.8582 0.4614 -0.0224 0.081 Uiso 0.509(15) 1 calc PR B 4
N1S N 0.4102(4) 0.8636(3) 0.4566(3) 0.0586(13) Uani 1 1 d . . .
C1S C 0.3652(4) 0.9126(3) 0.4735(3) 0.0450(12) Uani 1 1 d U . .
C2S C 0.3079(4) 0.9746(3) 0.4951(3) 0.0562(15) Uani 1 1 d U . .
H2S1 H 0.2501 0.9694 0.4521 0.084 Uiso 1 1 calc R . .
H2S2 H 0.3541 1.0315 0.5031 0.084 Uiso 1 1 calc R . .
H2S3 H 0.2806 0.9648 0.5448 0.084 Uiso 1 1 calc R . .
N2S N 0.6549(7) 0.4505(6) 0.6474(5) 0.049(2) Uiso 0.50 1 d P . .
C3S C 0.6858(10) 0.5197(9) 0.6604(8) 0.069(3) Uiso 0.50 1 d PU . .
C4S C 0.7242(12) 0.6156(8) 0.6811(9) 0.095(5) Uiso 0.50 1 d PU . .
H4S1 H 0.7590 0.6314 0.7368 0.143 Uiso 1 1 calc R . .
H4S2 H 0.6650 0.6412 0.6742 0.143 Uiso 1 1 calc R . .
H4S3 H 0.7732 0.6360 0.6454 0.143 Uiso 1 1 calc R . .
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'
Mg Mg 0.0486 0.0363 '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 O4 100.40(13) . . ?
O1 Ni1 N1 172.23(15) . . ?
O4 Ni1 N1 87.26(14) . . ?
O1 Ni1 O2 93.65(13) . . ?
O4 Ni1 O2 90.18(13) . . ?
N1 Ni1 O2 87.60(14) . . ?
O1 Ni1 O8 79.84(12) . . ?
O4 Ni1 O8 176.02(12) . . ?
N1 Ni1 O8 92.43(14) . . ?
O2 Ni1 O8 93.77(13) . . ?
O1 Ni1 O7 78.65(11) . . ?
O4 Ni1 O7 96.70(12) . . ?
N1 Ni1 O7 99.29(12) . . ?
O2 Ni1 O7 170.46(13) . . ?
O8 Ni1 O7 79.44(12) . . ?
O1 Ni1 Ni3 45.02(9) . . ?
O4 Ni1 Ni3 130.48(9) . . ?
N1 Ni1 Ni3 128.24(11) . . ?
O2 Ni1 Ni3 120.28(10) . . ?
O8 Ni1 Ni3 47.33(9) . . ?
O7 Ni1 Ni3 50.20(8) . . ?
O1 Ni2 O5 95.84(13) . . ?
O1 Ni2 N3 89.19(14) . . ?
O5 Ni2 N3 96.83(14) . . ?
O1 Ni2 O10 93.50(13) . . ?
O5 Ni2 O10 168.11(12) . . ?
N3 Ni2 O10 90.63(14) . . ?
O1 Ni2 N5 93.21(14) . . ?
O5 Ni2 N5 84.80(14) . . ?
N3 Ni2 N5 176.94(15) . . ?
O10 Ni2 N5 87.35(14) . . ?
O1 Ni2 O13 175.08(13) . . ?
O5 Ni2 O13 87.79(14) . . ?
N3 Ni2 O13 87.08(14) . . ?
O10 Ni2 O13 83.33(14) . . ?
N5 Ni2 O13 90.41(15) . . ?
O1 Ni3 O11 99.45(13) . . ?
O1 Ni3 N7 94.38(17) . . ?
O11 Ni3 N7 94.59(16) . . ?
O1 Ni3 O14 176.28(13) . . ?
O11 Ni3 O14 83.84(13) . . ?
N7 Ni3 O14 87.04(17) . . ?
O1 Ni3 O8 80.91(12) . . ?
O11 Ni3 O8 173.67(13) . . ?
N7 Ni3 O8 91.68(16) . . ?
O14 Ni3 O8 95.63(13) . . ?
O1 Ni3 O7 78.11(11) . . ?
O11 Ni3 O7 93.52(12) . . ?
N7 Ni3 O7 169.77(16) . . ?
O14 Ni3 O7 100.04(12) . . ?
O8 Ni3 O7 80.35(12) . . ?
O1 Ni3 Ni1 44.67(8) . . ?
O11 Ni3 Ni1 127.49(10) . . ?
N7 Ni3 Ni1 119.96(15) . . ?
O14 Ni3 Ni1 131.77(9) . . ?
O8 Ni3 Ni1 48.98(9) . . ?
O7 Ni3 Ni1 49.83(7) . . ?
O15 Mg1 O6 89.38(14) . 2_776 ?
O15 Mg1 O9 89.27(15) . . ?
O6 Mg1 O9 137.42(14) 2_776 . ?
O15 Mg1 O7 99.01(14) . . ?
O6 Mg1 O7 119.13(14) 2_776 . ?
O9 Mg1 O7 103.09(13) . . ?
O15 Mg1 O6 161.23(14) . . ?
O6 Mg1 O6 77.34(13) 2_776 . ?
O9 Mg1 O6 91.62(14) . . ?
O7 Mg1 O6 99.05(13) . . ?
O15 Mg1 Mg1 127.13(13) . 2_776 ?
O6 Mg1 Mg1 38.98(9) 2_776 2_776 ?
O9 Mg1 Mg1 119.12(12) . 2_776 ?
O7 Mg1 Mg1 114.27(11) . 2_776 ?
O6 Mg1 Mg1 38.36(8) . 2_776 ?
Ni2 O1 Ni1 115.18(15) . . ?
Ni2 O1 Ni3 119.70(16) . . ?
Ni1 O1 Ni3 90.32(12) . . ?
C1 O2 Ni1 128.9(4) . . ?
C6 O4 Ni1 126.5(3) . . ?
C6 O5 Ni2 125.2(3) . . ?
C11 O6 Mg1 132.8(3) . 2_776 ?
C11 O6 Mg1 124.5(3) . . ?
Mg1 O6 Mg1 102.66(13) 2_776 . ?
C20 O7 Mg1 122.1(3) . . ?
C20 O7 Ni1 119.2(2) . . ?
Mg1 O7 Ni1 106.98(13) . . ?
C20 O7 Ni3 113.8(2) . . ?
Mg1 O7 Ni3 106.71(14) . . ?
Ni1 O7 Ni3 79.98(10) . . ?
C29 O8 Ni3 126.6(3) . . ?
C29 O8 Ni1 121.7(3) . . ?
Ni3 O8 Ni1 83.69(12) . . ?
C29 O9 Mg1 126.3(3) . . ?
C34 O10 Ni2 125.9(3) . . ?
C34 O11 Ni3 131.4(3) . . ?
C39 O12 H12 109.5 . . ?
C48 O13 Ni2 120.2(4) . . ?
C49 O14 Ni3 132.3(3) . . ?
C49 O15 Mg1 133.0(3) . . ?
C54 O16 H16 109.5 . . ?
C11 N1 N2 104.9(4) . . ?
C11 N1 Ni1 136.8(3) . . ?
N2 N1 Ni1 117.0(3) . . ?
C13 N2 N1 112.0(4) . . ?
C13 N2 H2 124.0 . . ?
N1 N2 H2 124.0 . . ?
C20 N3 N4 104.8(4) . . ?
C20 N3 Ni2 133.4(3) . . ?
N4 N3 Ni2 119.7(3) . . ?
N3 N4 C22 112.9(4) . . ?
N3 N4 H4 123.6 . . ?
C22 N4 H4 123.6 . . ?
C39 N5 N6 103.8(4) . . ?
C39 N5 Ni2 136.0(3) . . ?
N6 N5 Ni2 120.2(3) . . ?
C41 N6 N5 112.7(4) . . ?
C41 N6 H6 123.6 . . ?
N5 N6 H6 123.6 . . ?
C54 N7 N8 104.2(5) . . ?
C54 N7 Ni3 130.3(5) . . ?
N8 N7 Ni3 124.3(4) . . ?
C56 N8 N7 111.9(6) . . ?
C56 N8 H8 124.0 . . ?
N7 N8 H8 124.0 . . ?
O3 C1 O2 124.2(5) . . ?
O3 C1 C2 117.0(5) . . ?
O2 C1 C2 118.7(5) . . ?
C4 C2 C5 115.2(6) . . ?
C4 C2 C1 108.4(5) . . ?
C5 C2 C1 109.3(6) . . ?
C4 C2 C3 108.8(7) . . ?
C5 C2 C3 104.1(7) . . ?
C1 C2 C3 111.1(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 O5 125.1(4) . . ?
O4 C6 C7 117.7(4) . . ?
O5 C6 C7 117.2(4) . . ?
C10 C7 C8 111.1(4) . . ?
C10 C7 C9 108.8(4) . . ?
C8 C7 C9 108.8(4) . . ?
C10 C7 C6 108.4(4) . . ?
C8 C7 C6 109.6(4) . . ?
C9 C7 C6 110.1(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 O6 120.2(4) . . ?
N1 C11 C12 110.3(4) . . ?
O6 C11 C12 129.4(4) . . ?
C13 C12 C11 106.7(4) . . ?
C13 C12 H12A 126.7 . . ?
C11 C12 H12A 126.7 . . ?
N2 C13 C12 106.2(4) . . ?
N2 C13 C14 122.5(5) . . ?
C12 C13 C14 131.3(5) . . ?
C19 C14 C15 118.1(5) . . ?
C19 C14 C13 124.0(6) . . ?
C15 C14 C13 117.8(5) . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 119.0(7) . . ?
C17 C16 H16A 120.5 . . ?
C15 C16 H16A 120.5 . . ?
C18 C17 C16 121.7(6) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 119.2(7) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 122.4(7) . . ?
C14 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
O7 C20 N3 121.6(4) . . ?
O7 C20 C21 128.8(4) . . ?
N3 C20 C21 109.6(4) . . ?
C22 C21 C20 107.7(4) . . ?
C22 C21 H21 126.1 . . ?
C20 C21 H21 126.1 . . ?
N4 C22 C21 105.0(4) . . ?
N4 C22 C23 123.0(4) . . ?
C21 C22 C23 132.0(4) . . ?
C28 C23 C24 116.7(5) . . ?
C28 C23 C22 124.2(4) . . ?
C24 C23 C22 119.0(5) . . ?
C23 C24 C25 120.7(6) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 120.4(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 122.4(5) . . ?
C23 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
O9 C29 O8 123.1(5) . . ?
O9 C29 C30 120.0(4) . . ?
O8 C29 C30 116.8(4) . . ?
C31A C30 C29 109.9(8) . . ?
C31A C30 C32A 116.7(11) . . ?
C29 C30 C32A 112.2(7) . . ?
C31A C30 C33B 139.7(9) . . ?
C29 C30 C33B 108.4(6) . . ?
C32A C30 C33B 57.0(8) . . ?
C31A C30 C31B 39.0(8) . . ?
C29 C30 C31B 109.2(7) . . ?
C32A C30 C31B 138.1(9) . . ?
C33B C30 C31B 114.9(11) . . ?
C31A C30 C33A 108.0(10) . . ?
C29 C30 C33A 106.2(6) . . ?
C32A C30 C33A 103.0(10) . . ?
C33B C30 C33A 48.3(7) . . ?
C31B C30 C33A 71.0(10) . . ?
C31A C30 C32B 71.1(9) . . ?
C29 C30 C32B 106.2(6) . . ?
C32A C30 C32B 53.2(7) . . ?
C33B C30 C32B 109.3(8) . . ?
C31B C30 C32B 108.5(9) . . ?
C33A C30 C32B 145.5(8) . . ?
C30 C31A H31A 109.5 . . ?
C30 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30 C32A H32A 109.5 . . ?
C30 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C30 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30 C33A H33A 109.5 . . ?
C30 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C30 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30 C31B H31D 109.5 . . ?
C30 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30 C32B H32D 109.5 . . ?
C30 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C30 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30 C33B H33D 109.5 . . ?
C30 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C30 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O11 C34 O10 125.7(4) . . ?
O11 C34 C35 117.8(4) . . ?
O10 C34 C35 116.5(4) . . ?
C37 C35 C36 114.0(7) . . ?
C37 C35 C38 108.3(6) . . ?
C36 C35 C38 109.0(7) . . ?
C37 C35 C34 110.7(5) . . ?
C36 C35 C34 105.3(5) . . ?
C38 C35 C34 109.5(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 O12 120.6(4) . . ?
N5 C39 C40 111.7(4) . . ?
O12 C39 C40 127.7(5) . . ?
C41 C40 C39 106.4(4) . . ?
C41 C40 H40 126.8 . . ?
C39 C40 H40 126.8 . . ?
N6 C41 C40 105.3(4) . . ?
N6 C41 C42 124.5(4) . . ?
C40 C41 C42 130.2(4) . . ?
C47 C42 C43 116.9(5) . . ?
C47 C42 C41 121.6(5) . . ?
C43 C42 C41 121.4(5) . . ?
C42 C43 C44 123.0(5) . . ?
C42 C43 H43 118.5 . . ?
C44 C43 H43 118.5 . . ?
C45 C44 C43 119.5(6) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 119.5(6) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C47 120.4(7) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 120.7(6) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
O13 C48 H48A 109.5 . . ?
O13 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O13 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O15 C49 O14 124.3(4) . . ?
O15 C49 C50 118.7(5) . . ?
O14 C49 C50 117.1(5) . . ?
C53 C50 C52 110.6(5) . . ?
C53 C50 C51 108.7(5) . . ?
C52 C50 C51 109.2(5) . . ?
C53 C50 C49 109.5(5) . . ?
C52 C50 C49 107.7(4) . . ?
C51 C50 C49 111.2(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N7 C54 O16 121.5(6) . . ?
N7 C54 C55 110.4(7) . . ?
O16 C54 C55 128.1(7) . . ?
C56 C55 C54 106.7(6) . . ?
C56 C55 H55 126.6 . . ?
C54 C55 H55 126.6 . . ?
C57A C56 C55 116.5(9) . . ?
C57A C56 N8 136.5(10) . . ?
C55 C56 N8 106.7(7) . . ?
C57A C56 C57B 21.8(6) . . ?
C55 C56 C57B 136.2(7) . . ?
N8 C56 C57B 116.8(8) . . ?
C56 C57A C58A 108.8(10) . . ?
C56 C57A C62A 131.1(10) . . ?
C58A C57A C62A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C58A C59A C60A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C61A C62A C57A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C57A C62A H62A 120.0 . . ?
C62B C57B C58B 123.2(12) . . ?
C62B C57B C56 114.5(11) . . ?
C58B C57B C56 122.3(9) . . ?
C57B C58B C60B 115.9(13) . . ?
C57B C58B H58B 122.1 . . ?
C60B C58B H58B 122.1 . . ?
C60B C59B C61B 124(2) . . ?
C60B C59B H59B 118.1 . . ?
C61B C59B H59B 118.1 . . ?
C59B C60B C58B 117.8(17) . . ?
C59B C60B H60B 121.1 . . ?
C58B C60B H60B 121.1 . . ?
C62B C61B C59B 115.8(18) . . ?
C62B C61B H61B 122.1 . . ?
C59B C61B H61B 122.1 . . ?
C57B C62B C61B 122.4(14) . . ?
C57B C62B H62B 118.8 . . ?
C61B C62B H62B 118.8 . . ?
N1S C1S C2S 179.7(7) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 177.0(16) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.997(3) . ?
Ni1 O4 2.021(3) . ?
Ni1 N1 2.034(4) . ?
Ni1 O2 2.067(3) . ?
Ni1 O8 2.156(3) . ?
Ni1 O7 2.204(3) . ?
Ni1 Ni3 2.8407(9) . ?
Ni2 O1 1.985(3) . ?
Ni2 O5 2.065(3) . ?
Ni2 N3 2.071(4) . ?
Ni2 O10 2.080(3) . ?
Ni2 N5 2.088(4) . ?
Ni2 O13 2.152(4) . ?
Ni3 O1 2.009(3) . ?
Ni3 O11 2.013(3) . ?
Ni3 N7 2.051(5) . ?
Ni3 O14 2.073(3) . ?
Ni3 O8 2.101(3) . ?
Ni3 O7 2.216(3) . ?
Mg1 O15 1.992(3) . ?
Mg1 O6 2.010(3) 2_776 ?
Mg1 O9 2.028(4) . ?
Mg1 O7 2.035(3) . ?
Mg1 O6 2.037(3) . ?
Mg1 Mg1 3.160(3) 2_776 ?
O2 C1 1.263(6) . ?
O3 C1 1.240(7) . ?
O4 C6 1.248(5) . ?
O5 C6 1.264(5) . ?
O6 C11 1.339(5) . ?
O6 Mg1 2.010(3) 2_776 ?
O7 C20 1.335(5) . ?
O8 C29 1.285(5) . ?
O9 C29 1.249(5) . ?
O10 C34 1.281(6) . ?
O11 C34 1.242(6) . ?
O12 C39 1.346(6) . ?
O12 H12 0.8400 . ?
O13 C48 1.402(7) . ?
O14 C49 1.267(6) . ?
O15 C49 1.243(6) . ?
O16 C54 1.343(8) . ?
O16 H16 0.8400 . ?
N1 C11 1.330(6) . ?
N1 N2 1.368(5) . ?
N2 C13 1.352(6) . ?
N2 H2 0.8800 . ?
N3 C20 1.347(5) . ?
N3 N4 1.359(5) . ?
N4 C22 1.359(6) . ?
N4 H4 0.8800 . ?
N5 C39 1.325(6) . ?
N5 N6 1.362(5) . ?
N6 C41 1.348(6) . ?
N6 H6 0.8800 . ?
N7 C54 1.317(8) . ?
N7 N8 1.367(6) . ?
N8 C56 1.337(7) . ?
N8 H8 0.8800 . ?
C1 C2 1.547(8) . ?
C2 C4 1.448(9) . ?
C2 C5 1.501(10) . ?
C2 C3 1.573(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.531(6) . ?
C7 C10 1.516(7) . ?
C7 C8 1.528(7) . ?
C7 C9 1.530(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.402(6) . ?
C12 C13 1.361(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.475(6) . ?
C14 C19 1.325(8) . ?
C14 C15 1.428(8) . ?
C15 C16 1.402(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.320(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.425(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.396(6) . ?
C21 C22 1.368(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.455(7) . ?
C23 C28 1.376(7) . ?
C23 C24 1.390(7) . ?
C24 C25 1.392(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.352(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.512(7) . ?
C30 C31A 1.487(15) . ?
C30 C32A 1.514(14) . ?
C30 C33B 1.515(14) . ?
C30 C31B 1.549(14) . ?
C30 C33A 1.598(14) . ?
C30 C32B 1.598(12) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 C35 1.546(7) . ?
C35 C37 1.466(8) . ?
C35 C36 1.506(10) . ?
C35 C38 1.517(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.378(7) . ?
C40 C41 1.370(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.457(7) . ?
C42 C47 1.351(8) . ?
C42 C43 1.367(7) . ?
C43 C44 1.373(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.343(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.357(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.400(9) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.542(7) . ?
C50 C53 1.538(9) . ?
C50 C52 1.542(8) . ?
C50 C51 1.542(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.398(9) . ?
C55 C56 1.330(10) . ?
C55 H55 0.9500 . ?
C56 C57A 1.317(10) . ?
C56 C57B 1.637(15) . ?
C57A C58A 1.3900 . ?
C57A C62A 1.3900 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.3900 . ?
C59A H59A 0.9500 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A H62A 0.9500 . ?
C57B C62B 1.350(16) . ?
C57B C58B 1.449(18) . ?
C58B C60B 1.45(2) . ?
C58B H58B 0.9500 . ?
C59B C60B 1.41(2) . ?
C59B C61B 1.42(3) . ?
C59B H59B 0.9500 . ?
C60B H60B 0.9500 . ?
C61B C62B 1.40(2) . ?
C61B H61B 0.9500 . ?
C62B H62B 0.9500 . ?
N1S C1S 1.140(7) . ?
C1S C2S 1.445(8) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.102(14) . ?
C3S C4S 1.521(17) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
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
N8 H8 O3 0.88 2.00 2.874(7) 172.8 .
N6 H6 O5 0.88 2.20 2.733(5) 118.4 .
N4 H4 N1S 0.88 2.67 3.239(6) 123.8 .
N4 H4 O13 0.88 2.27 2.819(5) 120.2 .
N2 H2 O2 0.88 2.16 2.715(5) 120.3 .
O16 H16 O14 0.84 1.85 2.655(5) 158.8 .
O12 H12 O10 0.84 1.87 2.668(5) 158.9 .
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
O4 Ni1 Ni3 O1 58.84(17) . . . . ?
N1 Ni1 Ni3 O1 -174.83(19) . . . . ?
O2 Ni1 Ni3 O1 -61.36(17) . . . . ?
O8 Ni1 Ni3 O1 -125.60(17) . . . . ?
O7 Ni1 Ni3 O1 118.07(16) . . . . ?
O1 Ni1 Ni3 O11 -61.20(18) . . . . ?
O4 Ni1 Ni3 O11 -2.36(17) . . . . ?
N1 Ni1 Ni3 O11 123.97(18) . . . . ?
O2 Ni1 Ni3 O11 -122.56(16) . . . . ?
O8 Ni1 Ni3 O11 173.20(16) . . . . ?
O7 Ni1 Ni3 O11 56.87(15) . . . . ?
O1 Ni1 Ni3 N7 62.8(2) . . . . ?
O4 Ni1 Ni3 N7 121.60(18) . . . . ?
N1 Ni1 Ni3 N7 -112.1(2) . . . . ?
O2 Ni1 Ni3 N7 1.40(19) . . . . ?
O8 Ni1 Ni3 N7 -62.84(18) . . . . ?
O7 Ni1 Ni3 N7 -179.17(18) . . . . ?
O1 Ni1 Ni3 O14 178.5(2) . . . . ?
O4 Ni1 Ni3 O14 -122.61(19) . . . . ?
N1 Ni1 Ni3 O14 3.7(2) . . . . ?
O2 Ni1 Ni3 O14 117.19(19) . . . . ?
O8 Ni1 Ni3 O14 52.95(19) . . . . ?
O7 Ni1 Ni3 O14 -63.38(18) . . . . ?
O1 Ni1 Ni3 O8 125.60(17) . . . . ?
O4 Ni1 Ni3 O8 -175.56(16) . . . . ?
N1 Ni1 Ni3 O8 -49.23(18) . . . . ?
O2 Ni1 Ni3 O8 64.24(16) . . . . ?
O7 Ni1 Ni3 O8 -116.33(15) . . . . ?
O1 Ni1 Ni3 O7 -118.07(16) . . . . ?
O4 Ni1 Ni3 O7 -59.23(15) . . . . ?
N1 Ni1 Ni3 O7 67.10(17) . . . . ?
O2 Ni1 Ni3 O7 -179.43(15) . . . . ?
O8 Ni1 Ni3 O7 116.33(15) . . . . ?
O5 Ni2 O1 Ni1 42.54(17) . . . . ?
N3 Ni2 O1 Ni1 -54.25(17) . . . . ?
O10 Ni2 O1 Ni1 -144.83(16) . . . . ?
N5 Ni2 O1 Ni1 127.63(17) . . . . ?
O13 Ni2 O1 Ni1 -95.0(15) . . . . ?
O5 Ni2 O1 Ni3 148.52(16) . . . . ?
N3 Ni2 O1 Ni3 51.73(18) . . . . ?
O10 Ni2 O1 Ni3 -38.85(17) . . . . ?
N5 Ni2 O1 Ni3 -126.39(17) . . . . ?
O13 Ni2 O1 Ni3 11.0(16) . . . . ?
O4 Ni1 O1 Ni2 -15.19(18) . . . . ?
N1 Ni1 O1 Ni2 154.9(9) . . . . ?
O2 Ni1 O1 Ni2 -106.04(17) . . . . ?
O8 Ni1 O1 Ni2 160.78(17) . . . . ?
O7 Ni1 O1 Ni2 79.63(16) . . . . ?
Ni3 Ni1 O1 Ni2 123.4(2) . . . . ?
O4 Ni1 O1 Ni3 -138.57(12) . . . . ?
N1 Ni1 O1 Ni3 31.6(11) . . . . ?
O2 Ni1 O1 Ni3 130.58(13) . . . . ?
O8 Ni1 O1 Ni3 37.40(12) . . . . ?
O7 Ni1 O1 Ni3 -43.74(11) . . . . ?
O11 Ni3 O1 Ni2 15.65(19) . . . . ?
N7 Ni3 O1 Ni2 111.04(19) . . . . ?
O14 Ni3 O1 Ni2 -136(2) . . . . ?
O8 Ni3 O1 Ni2 -157.95(18) . . . . ?
O7 Ni3 O1 Ni2 -75.99(16) . . . . ?
Ni1 Ni3 O1 Ni2 -119.5(2) . . . . ?
O11 Ni3 O1 Ni1 135.18(13) . . . . ?
N7 Ni3 O1 Ni1 -129.42(16) . . . . ?
O14 Ni3 O1 Ni1 -17(2) . . . . ?
O8 Ni3 O1 Ni1 -38.41(12) . . . . ?
O7 Ni3 O1 Ni1 43.55(11) . . . . ?
O1 Ni1 O2 C1 -17.0(5) . . . . ?
O4 Ni1 O2 C1 -117.4(4) . . . . ?
N1 Ni1 O2 C1 155.3(5) . . . . ?
O8 Ni1 O2 C1 63.1(4) . . . . ?
O7 Ni1 O2 C1 18.8(10) . . . . ?
Ni3 Ni1 O2 C1 21.5(5) . . . . ?
O1 Ni1 O4 C6 -36.1(4) . . . . ?
N1 Ni1 O4 C6 145.3(4) . . . . ?
O2 Ni1 O4 C6 57.7(4) . . . . ?
O8 Ni1 O4 C6 -129.1(17) . . . . ?
O7 Ni1 O4 C6 -115.7(4) . . . . ?
Ni3 Ni1 O4 C6 -74.0(4) . . . . ?
O1 Ni2 O5 C6 -52.2(4) . . . . ?
N3 Ni2 O5 C6 37.6(4) . . . . ?
O10 Ni2 O5 C6 166.1(6) . . . . ?
N5 Ni2 O5 C6 -144.9(4) . . . . ?
O13 Ni2 O5 C6 124.4(4) . . . . ?
O15 Mg1 O6 C11 132.4(5) . . . . ?
O6 Mg1 O6 C11 178.4(4) 2_776 . . . ?
O9 Mg1 O6 C11 39.9(3) . . . . ?
O7 Mg1 O6 C11 -63.6(3) . . . . ?
Mg1 Mg1 O6 C11 178.4(4) 2_776 . . . ?
O15 Mg1 O6 Mg1 -46.0(5) . . . 2_776 ?
O6 Mg1 O6 Mg1 0.0 2_776 . . 2_776 ?
O9 Mg1 O6 Mg1 -138.47(15) . . . 2_776 ?
O7 Mg1 O6 Mg1 118.00(15) . . . 2_776 ?
O15 Mg1 O7 C20 85.1(3) . . . . ?
O6 Mg1 O7 C20 -9.2(3) 2_776 . . . ?
O9 Mg1 O7 C20 176.5(3) . . . . ?
O6 Mg1 O7 C20 -89.7(3) . . . . ?
Mg1 Mg1 O7 C20 -52.8(3) 2_776 . . . ?
O15 Mg1 O7 Ni1 -132.42(15) . . . . ?
O6 Mg1 O7 Ni1 133.23(14) 2_776 . . . ?
O9 Mg1 O7 Ni1 -41.07(16) . . . . ?
O6 Mg1 O7 Ni1 52.74(15) . . . . ?
Mg1 Mg1 O7 Ni1 89.69(14) 2_776 . . . ?
O15 Mg1 O7 Ni3 -48.07(17) . . . . ?
O6 Mg1 O7 Ni3 -142.42(13) 2_776 . . . ?
O9 Mg1 O7 Ni3 43.28(16) . . . . ?
O6 Mg1 O7 Ni3 137.09(13) . . . . ?
Mg1 Mg1 O7 Ni3 174.04(9) 2_776 . . . ?
O1 Ni1 O7 C20 -72.2(3) . . . . ?
O4 Ni1 O7 C20 27.1(3) . . . . ?
N1 Ni1 O7 C20 115.4(3) . . . . ?
O2 Ni1 O7 C20 -108.7(8) . . . . ?
O8 Ni1 O7 C20 -153.8(3) . . . . ?
Ni3 Ni1 O7 C20 -111.7(3) . . . . ?
O1 Ni1 O7 Mg1 144.09(16) . . . . ?
O4 Ni1 O7 Mg1 -116.60(14) . . . . ?
N1 Ni1 O7 Mg1 -28.30(17) . . . . ?
O2 Ni1 O7 Mg1 107.5(7) . . . . ?
O8 Ni1 O7 Mg1 62.46(14) . . . . ?
Ni3 Ni1 O7 Mg1 104.55(15) . . . . ?
O1 Ni1 O7 Ni3 39.54(11) . . . . ?
O4 Ni1 O7 Ni3 138.85(11) . . . . ?
N1 Ni1 O7 Ni3 -132.85(13) . . . . ?
O2 Ni1 O7 Ni3 3.0(8) . . . . ?
O8 Ni1 O7 Ni3 -42.09(10) . . . . ?
O1 Ni3 O7 C20 78.2(3) . . . . ?
O11 Ni3 O7 C20 -20.7(3) . . . . ?
N7 Ni3 O7 C20 121.6(8) . . . . ?
O14 Ni3 O7 C20 -105.0(3) . . . . ?
O8 Ni3 O7 C20 160.9(3) . . . . ?
Ni1 Ni3 O7 C20 117.6(3) . . . . ?
O1 Ni3 O7 Mg1 -144.20(15) . . . . ?
O11 Ni3 O7 Mg1 116.87(14) . . . . ?
N7 Ni3 O7 Mg1 -100.8(8) . . . . ?
O14 Ni3 O7 Mg1 32.51(16) . . . . ?
O8 Ni3 O7 Mg1 -61.56(14) . . . . ?
Ni1 Ni3 O7 Mg1 -104.86(15) . . . . ?
O1 Ni3 O7 Ni1 -39.34(11) . . . . ?
O11 Ni3 O7 Ni1 -138.27(11) . . . . ?
N7 Ni3 O7 Ni1 4.0(9) . . . . ?
O14 Ni3 O7 Ni1 137.38(12) . . . . ?
O8 Ni3 O7 Ni1 43.31(10) . . . . ?
O1 Ni3 O8 C29 160.5(4) . . . . ?
O11 Ni3 O8 C29 66.8(13) . . . . ?
N7 Ni3 O8 C29 -105.3(4) . . . . ?
O14 Ni3 O8 C29 -18.1(4) . . . . ?
O7 Ni3 O8 C29 81.2(4) . . . . ?
Ni1 Ni3 O8 C29 125.2(4) . . . . ?
O1 Ni3 O8 Ni1 35.37(11) . . . . ?
O11 Ni3 O8 Ni1 -58.4(12) . . . . ?
N7 Ni3 O8 Ni1 129.54(15) . . . . ?
O14 Ni3 O8 Ni1 -143.26(12) . . . . ?
O7 Ni3 O8 Ni1 -44.00(10) . . . . ?
O1 Ni1 O8 C29 -165.3(4) . . . . ?
O4 Ni1 O8 C29 -71.5(18) . . . . ?
N1 Ni1 O8 C29 13.9(4) . . . . ?
O2 Ni1 O8 C29 101.7(4) . . . . ?
O7 Ni1 O8 C29 -85.1(3) . . . . ?
Ni3 Ni1 O8 C29 -129.5(4) . . . . ?
O1 Ni1 O8 Ni3 -35.75(11) . . . . ?
O4 Ni1 O8 Ni3 58.1(18) . . . . ?
N1 Ni1 O8 Ni3 143.46(13) . . . . ?
O2 Ni1 O8 Ni3 -128.79(12) . . . . ?
O7 Ni1 O8 Ni3 44.46(10) . . . . ?
O15 Mg1 O9 C29 96.9(4) . . . . ?
O6 Mg1 O9 C29 -174.8(3) 2_776 . . . ?
O7 Mg1 O9 C29 -2.2(4) . . . . ?
O6 Mg1 O9 C29 -101.8(4) . . . . ?
Mg1 Mg1 O9 C29 -129.9(4) 2_776 . . . ?
O1 Ni2 O10 C34 55.5(4) . . . . ?
O5 Ni2 O10 C34 -162.7(6) . . . . ?
N3 Ni2 O10 C34 -33.7(4) . . . . ?
N5 Ni2 O10 C34 148.6(4) . . . . ?
O13 Ni2 O10 C34 -120.7(4) . . . . ?
O1 Ni3 O11 C34 22.0(4) . . . . ?
N7 Ni3 O11 C34 -73.2(4) . . . . ?
O14 Ni3 O11 C34 -159.7(4) . . . . ?
O8 Ni3 O11 C34 114.8(11) . . . . ?
O7 Ni3 O11 C34 100.6(4) . . . . ?
Ni1 Ni3 O11 C34 60.7(4) . . . . ?
O1 Ni2 O13 C48 171.7(14) . . . . ?
O5 Ni2 O13 C48 34.0(4) . . . . ?
N3 Ni2 O13 C48 130.9(4) . . . . ?
O10 Ni2 O13 C48 -138.1(4) . . . . ?
N5 Ni2 O13 C48 -50.8(4) . . . . ?
O1 Ni3 O14 C49 63(2) . . . . ?
O11 Ni3 O14 C49 -89.2(5) . . . . ?
N7 Ni3 O14 C49 175.9(5) . . . . ?
O8 Ni3 O14 C49 84.5(5) . . . . ?
O7 Ni3 O14 C49 3.3(5) . . . . ?
Ni1 Ni3 O14 C49 47.3(5) . . . . ?
O6 Mg1 O15 C49 170.2(5) 2_776 . . . ?
O9 Mg1 O15 C49 -52.3(5) . . . . ?
O7 Mg1 O15 C49 50.8(5) . . . . ?
O6 Mg1 O15 C49 -145.2(5) . . . . ?
Mg1 Mg1 O15 C49 -179.3(4) 2_776 . . . ?
O1 Ni1 N1 C11 -87.4(12) . . . . ?
O4 Ni1 N1 C11 82.9(5) . . . . ?
O2 Ni1 N1 C11 173.2(5) . . . . ?
O8 Ni1 N1 C11 -93.1(5) . . . . ?
O7 Ni1 N1 C11 -13.4(5) . . . . ?
Ni3 Ni1 N1 C11 -59.3(5) . . . . ?
O1 Ni1 N1 N2 108.3(10) . . . . ?
O4 Ni1 N1 N2 -81.4(3) . . . . ?
O2 Ni1 N1 N2 8.9(3) . . . . ?
O8 Ni1 N1 N2 102.6(3) . . . . ?
O7 Ni1 N1 N2 -177.8(3) . . . . ?
Ni3 Ni1 N1 N2 136.4(3) . . . . ?
C11 N1 N2 C13 -0.7(5) . . . . ?
Ni1 N1 N2 C13 168.2(3) . . . . ?
O1 Ni2 N3 C20 -6.3(4) . . . . ?
O5 Ni2 N3 C20 -102.1(4) . . . . ?
O10 Ni2 N3 C20 87.1(4) . . . . ?
N5 Ni2 N3 C20 136(3) . . . . ?
O13 Ni2 N3 C20 170.4(4) . . . . ?
O1 Ni2 N3 N4 -167.4(3) . . . . ?
O5 Ni2 N3 N4 96.8(3) . . . . ?
O10 Ni2 N3 N4 -73.9(3) . . . . ?
N5 Ni2 N3 N4 -25(3) . . . . ?
O13 Ni2 N3 N4 9.4(3) . . . . ?
C20 N3 N4 C22 -0.7(5) . . . . ?
Ni2 N3 N4 C22 165.2(3) . . . . ?
O1 Ni2 N5 C39 82.1(5) . . . . ?
O5 Ni2 N5 C39 177.7(5) . . . . ?
N3 Ni2 N5 C39 -60(3) . . . . ?
O10 Ni2 N5 C39 -11.2(5) . . . . ?
O13 Ni2 N5 C39 -94.5(5) . . . . ?
O1 Ni2 N5 N6 -99.0(4) . . . . ?
O5 Ni2 N5 N6 -3.4(4) . . . . ?
N3 Ni2 N5 N6 119(3) . . . . ?
O10 Ni2 N5 N6 167.7(4) . . . . ?
O13 Ni2 N5 N6 84.4(4) . . . . ?
C39 N5 N6 C41 -0.2(6) . . . . ?
Ni2 N5 N6 C41 -179.4(3) . . . . ?
O1 Ni3 N7 C54 -147.4(5) . . . . ?
O11 Ni3 N7 C54 -47.5(5) . . . . ?
O14 Ni3 N7 C54 36.0(5) . . . . ?
O8 Ni3 N7 C54 131.6(5) . . . . ?
O7 Ni3 N7 C54 170.2(7) . . . . ?
Ni1 Ni3 N7 C54 173.8(5) . . . . ?
O1 Ni3 N7 N8 18.5(4) . . . . ?
O11 Ni3 N7 N8 118.4(4) . . . . ?
O14 Ni3 N7 N8 -158.0(4) . . . . ?
O8 Ni3 N7 N8 -62.5(4) . . . . ?
O7 Ni3 N7 N8 -23.8(11) . . . . ?
Ni1 Ni3 N7 N8 -20.3(4) . . . . ?
C54 N7 N8 C56 0.4(6) . . . . ?
Ni3 N7 N8 C56 -168.6(4) . . . . ?
Ni1 O2 C1 O3 -2.9(8) . . . . ?
Ni1 O2 C1 C2 174.4(4) . . . . ?
O3 C1 C2 C4 -66.9(8) . . . . ?
O2 C1 C2 C4 115.6(7) . . . . ?
O3 C1 C2 C5 59.3(8) . . . . ?
O2 C1 C2 C5 -118.1(6) . . . . ?
O3 C1 C2 C3 173.7(7) . . . . ?
O2 C1 C2 C3 -3.8(9) . . . . ?
Ni1 O4 C6 O5 41.5(7) . . . . ?
Ni1 O4 C6 C7 -141.1(3) . . . . ?
Ni2 O5 C6 O4 11.4(7) . . . . ?
Ni2 O5 C6 C7 -166.1(3) . . . . ?
O4 C6 C7 C10 -96.2(5) . . . . ?
O5 C6 C7 C10 81.4(5) . . . . ?
O4 C6 C7 C8 25.1(6) . . . . ?
O5 C6 C7 C8 -157.2(5) . . . . ?
O4 C6 C7 C9 144.8(5) . . . . ?
O5 C6 C7 C9 -37.5(6) . . . . ?
N2 N1 C11 O6 -177.2(4) . . . . ?
Ni1 N1 C11 O6 17.2(8) . . . . ?
N2 N1 C11 C12 0.6(5) . . . . ?
Ni1 N1 C11 C12 -165.0(4) . . . . ?
Mg1 O6 C11 N1 -154.5(3) 2_776 . . . ?
Mg1 O6 C11 N1 27.7(6) . . . . ?
Mg1 O6 C11 C12 28.2(7) 2_776 . . . ?
Mg1 O6 C11 C12 -149.6(4) . . . . ?
N1 C11 C12 C13 -0.2(6) . . . . ?
O6 C11 C12 C13 177.3(5) . . . . ?
N1 N2 C13 C12 0.6(6) . . . . ?
N1 N2 C13 C14 -180.0(4) . . . . ?
C11 C12 C13 N2 -0.2(6) . . . . ?
C11 C12 C13 C14 -179.6(5) . . . . ?
N2 C13 C14 C19 -24.4(9) . . . . ?
C12 C13 C14 C19 155.0(7) . . . . ?
N2 C13 C14 C15 153.6(5) . . . . ?
C12 C13 C14 C15 -27.1(9) . . . . ?
C19 C14 C15 C16 -2.4(9) . . . . ?
C13 C14 C15 C16 179.5(6) . . . . ?
C14 C15 C16 C17 0.1(11) . . . . ?
C15 C16 C17 C18 1.9(12) . . . . ?
C16 C17 C18 C19 -1.5(13) . . . . ?
C15 C14 C19 C18 2.8(11) . . . . ?
C13 C14 C19 C18 -179.2(6) . . . . ?
C17 C18 C19 C14 -0.9(13) . . . . ?
Mg1 O7 C20 N3 171.8(3) . . . . ?
Ni1 O7 C20 N3 33.7(5) . . . . ?
Ni3 O7 C20 N3 -57.9(4) . . . . ?
Mg1 O7 C20 C21 -10.5(6) . . . . ?
Ni1 O7 C20 C21 -148.6(4) . . . . ?
Ni3 O7 C20 C21 119.8(4) . . . . ?
N4 N3 C20 O7 177.8(4) . . . . ?
Ni2 N3 C20 O7 14.8(6) . . . . ?
N4 N3 C20 C21 -0.3(5) . . . . ?
Ni2 N3 C20 C21 -163.3(3) . . . . ?
O7 C20 C21 C22 -176.8(4) . . . . ?
N3 C20 C21 C22 1.1(5) . . . . ?
N3 N4 C22 C21 1.4(5) . . . . ?
N3 N4 C22 C23 -176.0(4) . . . . ?
C20 C21 C22 N4 -1.5(5) . . . . ?
C20 C21 C22 C23 175.5(5) . . . . ?
N4 C22 C23 C28 -4.6(8) . . . . ?
C21 C22 C23 C28 178.9(5) . . . . ?
N4 C22 C23 C24 172.6(6) . . . . ?
C21 C22 C23 C24 -3.9(9) . . . . ?
C28 C23 C24 C25 0.6(11) . . . . ?
C22 C23 C24 C25 -176.8(7) . . . . ?
C23 C24 C25 C26 -0.9(15) . . . . ?
C24 C25 C26 C27 -0.4(14) . . . . ?
C25 C26 C27 C28 1.8(11) . . . . ?
C24 C23 C28 C27 0.8(8) . . . . ?
C22 C23 C28 C27 178.1(5) . . . . ?
C26 C27 C28 C23 -2.1(8) . . . . ?
Mg1 O9 C29 O8 -0.5(7) . . . . ?
Mg1 O9 C29 C30 -178.8(4) . . . . ?
Ni3 O8 C29 O9 -51.5(6) . . . . ?
Ni1 O8 C29 O9 55.8(6) . . . . ?
Ni3 O8 C29 C30 126.9(4) . . . . ?
Ni1 O8 C29 C30 -125.8(4) . . . . ?
O9 C29 C30 C31A -119.7(10) . . . . ?
O8 C29 C30 C31A 61.9(11) . . . . ?
O9 C29 C30 C32A 11.9(10) . . . . ?
O8 C29 C30 C32A -166.6(8) . . . . ?
O9 C29 C30 C33B 72.9(8) . . . . ?
O8 C29 C30 C33B -105.5(7) . . . . ?
O9 C29 C30 C31B -161.2(10) . . . . ?
O8 C29 C30 C31B 20.4(11) . . . . ?
O9 C29 C30 C33A 123.7(8) . . . . ?
O8 C29 C30 C33A -54.8(9) . . . . ?
O9 C29 C30 C32B -44.4(8) . . . . ?
O8 C29 C30 C32B 137.2(6) . . . . ?
Ni3 O11 C34 O10 -15.9(8) . . . . ?
Ni3 O11 C34 C35 165.9(3) . . . . ?
Ni2 O10 C34 O11 -31.8(7) . . . . ?
Ni2 O10 C34 C35 146.3(4) . . . . ?
O11 C34 C35 C37 -30.1(8) . . . . ?
O10 C34 C35 C37 151.6(7) . . . . ?
O11 C34 C35 C36 93.5(7) . . . . ?
O10 C34 C35 C36 -84.7(7) . . . . ?
O11 C34 C35 C38 -149.4(6) . . . . ?
O10 C34 C35 C38 32.3(8) . . . . ?
N6 N5 C39 O12 -178.7(5) . . . . ?
Ni2 N5 C39 O12 0.3(9) . . . . ?
N6 N5 C39 C40 0.6(6) . . . . ?
Ni2 N5 C39 C40 179.6(4) . . . . ?
N5 C39 C40 C41 -0.8(7) . . . . ?
O12 C39 C40 C41 178.4(6) . . . . ?
N5 N6 C41 C40 -0.3(6) . . . . ?
N5 N6 C41 C42 178.4(5) . . . . ?
C39 C40 C41 N6 0.6(6) . . . . ?
C39 C40 C41 C42 -177.9(6) . . . . ?
N6 C41 C42 C47 -12.9(9) . . . . ?
C40 C41 C42 C47 165.4(7) . . . . ?
N6 C41 C42 C43 170.5(5) . . . . ?
C40 C41 C42 C43 -11.2(9) . . . . ?
C47 C42 C43 C44 1.6(10) . . . . ?
C41 C42 C43 C44 178.4(5) . . . . ?
C42 C43 C44 C45 -0.3(10) . . . . ?
C43 C44 C45 C46 -0.9(11) . . . . ?
C44 C45 C46 C47 0.9(14) . . . . ?
C43 C42 C47 C46 -1.7(12) . . . . ?
C41 C42 C47 C46 -178.5(8) . . . . ?
C45 C46 C47 C42 0.5(15) . . . . ?
Mg1 O15 C49 O14 -15.1(8) . . . . ?
Mg1 O15 C49 C50 166.0(4) . . . . ?
Ni3 O14 C49 O15 -17.0(8) . . . . ?
Ni3 O14 C49 C50 162.0(3) . . . . ?
O15 C49 C50 C53 -127.7(5) . . . . ?
O14 C49 C50 C53 53.3(6) . . . . ?
O15 C49 C50 C52 112.1(6) . . . . ?
O14 C49 C50 C52 -67.0(7) . . . . ?
O15 C49 C50 C51 -7.5(7) . . . . ?
O14 C49 C50 C51 173.4(5) . . . . ?
N8 N7 C54 O16 179.8(6) . . . . ?
Ni3 N7 C54 O16 -12.1(9) . . . . ?
N8 N7 C54 C55 -0.7(7) . . . . ?
Ni3 N7 C54 C55 167.4(4) . . . . ?
N7 C54 C55 C56 0.8(8) . . . . ?
O16 C54 C55 C56 -179.7(7) . . . . ?
C54 C55 C56 C57A 173.8(8) . . . . ?
C54 C55 C56 N8 -0.5(8) . . . . ?
C54 C55 C56 C57B -174.6(8) . . . . ?
N7 N8 C56 C57A -172.4(10) . . . . ?
N7 N8 C56 C55 0.1(7) . . . . ?
N7 N8 C56 C57B 175.6(6) . . . . ?
C55 C56 C57A C58A 165.3(7) . . . . ?
N8 C56 C57A C58A -22.7(13) . . . . ?
C57B C56 C57A C58A 7.3(16) . . . . ?
C55 C56 C57A C62A -11.4(13) . . . . ?
N8 C56 C57A C62A 160.7(8) . . . . ?
C57B C56 C57A C62A -169(2) . . . . ?
C56 C57A C58A C59A -177.1(9) . . . . ?
C62A C57A C58A C59A 0.0 . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C58A C59A C60A C61A 0.0 . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C57A 0.0 . . . . ?
C56 C57A C62A C61A 176.4(12) . . . . ?
C58A C57A C62A C61A 0.0 . . . . ?
C57A C56 C57B C62B 7.8(16) . . . . ?
C55 C56 C57B C62B -21.1(15) . . . . ?
N8 C56 C57B C62B 165.2(9) . . . . ?
C57A C56 C57B C58B -173(2) . . . . ?
C55 C56 C57B C58B 157.7(10) . . . . ?
N8 C56 C57B C58B -16.1(12) . . . . ?
C62B C57B C58B C60B -0.7(18) . . . . ?
C56 C57B C58B C60B -179.3(11) . . . . ?
C61B C59B C60B C58B -13(3) . . . . ?
C57B C58B C60B C59B 6(2) . . . . ?
C60B C59B C61B C62B 13(3) . . . . ?
C58B C57B C62B C61B 1.7(19) . . . . ?
C56 C57B C62B C61B -179.6(13) . . . . ?
C59B C61B C62B C57B -8(2) . . . . ?
