#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:04:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180221 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/07/7110710.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110710
loop_
_publ_author_name
'Bonomo, Lucia'
'Solari, Euro'
'Martin, Géraldine'
'Scopelliti, Rosario'
'Floriani, Carlo'
_publ_section_title
;
 Porphyrinogen tetraanion functioning as a polymetallic assembler:
 nickel-meso-octaethylporphyrinogen binding four transition metal ions at
 the periphery
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2319
_journal_paper_doi               10.1039/a907268c
_journal_year                    1999
_chemical_formula_moiety         'C62 H88 Li2 Mo2 N4 Ni O11, C4 H8 O'
_chemical_formula_sum            'C66 H96 Li2 Mo2 N4 Ni O12'
_chemical_formula_weight         1401.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.537(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   50.392(4)
_cell_length_b                   11.6140(8)
_cell_length_c                   23.8148(12)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     13428.4(16)
_computing_cell_refinement
'CrysAlis RED, Kuma Diffraction Instruments GmbH, release 1.6.0, 1999'
_computing_data_collection
'CrysAlis CCD, Kuma Diffraction Instruments GmbH, release 1.6.0, 1999'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'SHELXTL, Bruker AXS, Inc., release 5.1, 1997'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97 (Altomare A. et al., J. Appl. Cryst., 1999, 32, 115-119)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device_type
'KUMA diffractometer equipped with a CCD detector'
_diffrn_measurement_method
'2 runs (110 frames each) using omega scan, 1 run (300 frames) using phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38408
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.661
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         11199
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0542P)²+131.9335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                9809
_reflns_number_total             11199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            907268csup1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        13428.3(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7110710
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.110954(11) -0.11725(4) 0.26556(2) 0.01517(14) Uani 1 1 d .
N1 N 0.08692(7) -0.0083(3) 0.28332(14) 0.0147(7) Uani 1 1 d .
N2 N 0.09080(7) -0.1126(3) 0.18682(15) 0.0182(7) Uani 1 1 d .
N3 N 0.13588(7) -0.2223(3) 0.24740(14) 0.0171(7) Uani 1 1 d .
N4 N 0.12660(7) -0.1438(3) 0.34500(15) 0.0183(7) Uani 1 1 d .
C1 C 0.09291(9) 0.0624(3) 0.33313(17) 0.0182(9) Uani 1 1 d .
C2 C 0.06842(9) 0.1140(4) 0.33695(18) 0.0202(9) Uani 1 1 d .
H2 H 0.0665 0.1659 0.3664 0.024 Uiso 1 1 calc R
C3 C 0.04676(9) 0.0748(4) 0.28861(18) 0.0202(9) Uani 1 1 d .
H3 H 0.0279 0.0958 0.2800 0.024 Uiso 1 1 calc R
C4 C 0.05878(8) -0.0009(3) 0.25640(17) 0.0158(8) Uani 1 1 d .
C5 C 0.04520(8) -0.0865(3) 0.20948(18) 0.0178(9) Uani 1 1 d .
C6 C 0.06250(9) -0.1054(3) 0.16722(18) 0.0186(9) Uani 1 1 d .
C7 C 0.05455(9) -0.1235(4) 0.10789(18) 0.0218(9) Uani 1 1 d .
H7 H 0.0362 -0.1234 0.0835 0.026 Uiso 1 1 calc R
C8 C 0.07889(9) -0.1423(4) 0.09018(18) 0.0230(9) Uani 1 1 d .
H8 H 0.0800 -0.1572 0.0517 0.028 Uiso 1 1 calc R
C9 C 0.10054(9) -0.1348(4) 0.13943(18) 0.0194(9) Uani 1 1 d .
C10 C 0.13159(9) -0.1369(4) 0.14794(18) 0.0211(9) Uani 1 1 d .
C11 C 0.14257(9) -0.2280(4) 0.19435(18) 0.0179(9) Uani 1 1 d .
C12 C 0.15543(10) -0.3342(4) 0.1913(2) 0.0263(10) Uani 1 1 d .
H12 H 0.1622 -0.3607 0.1599 0.032 Uiso 1 1 calc R
C13 C 0.15649(9) -0.3946(4) 0.24380(19) 0.0234(9) Uani 1 1 d .
H13 H 0.1641 -0.4691 0.2540 0.028 Uiso 1 1 calc R
C14 C 0.14436(9) -0.3245(3) 0.27751(18) 0.0195(9) Uani 1 1 d .
C15 C 0.13493(9) -0.3550(4) 0.33144(18) 0.0208(9) Uani 1 1 d .
C16 C 0.13529(9) -0.2494(4) 0.36957(18) 0.0208(9) Uani 1 1 d .
C17 C 0.14083(10) -0.2420(4) 0.42922(19) 0.0259(10) Uani 1 1 d .
H17 H 0.1470 -0.3027 0.4563 0.031 Uiso 1 1 calc R
C18 C 0.13561(10) -0.1271(4) 0.44278(19) 0.0257(10) Uani 1 1 d .
H18 H 0.1377 -0.0958 0.4806 0.031 Uiso 1 1 calc R
C19 C 0.12694(9) -0.0692(4) 0.39039(17) 0.0195(9) Uani 1 1 d .
C20 C 0.12112(9) 0.0573(4) 0.37667(17) 0.0208(9) Uani 1 1 d .
C21 C 0.04302(9) -0.2005(3) 0.24306(19) 0.0209(9) Uani 1 1 d .
H21A H 0.0617 -0.2211 0.2670 0.025 Uiso 1 1 calc R
H21B H 0.0316 -0.1851 0.2701 0.025 Uiso 1 1 calc R
C22 C 0.03108(12) -0.3037(4) 0.2061(2) 0.0390(13) Uani 1 1 d .
H22A H 0.0114 -0.2915 0.1886 0.058 Uiso 1 1 calc R
H22B H 0.0338 -0.3728 0.2305 0.058 Uiso 1 1 calc R
H22C H 0.0404 -0.3135 0.1752 0.058 Uiso 1 1 calc R
C23 C 0.01530(9) -0.0513(4) 0.17680(18) 0.0211(9) Uani 1 1 d .
H23A H 0.0076 -0.1127 0.1483 0.025 Uiso 1 1 calc R
H23B H 0.0043 -0.0504 0.2056 0.025 Uiso 1 1 calc R
C24 C 0.01075(9) 0.0635(4) 0.14440(19) 0.0244(10) Uani 1 1 d .
H24A H 0.0163 0.1267 0.1724 0.037 Uiso 1 1 calc R
H24B H -0.0088 0.0718 0.1238 0.037 Uiso 1 1 calc R
H24C H 0.0218 0.0658 0.1162 0.037 Uiso 1 1 calc R
C25 C 0.13767(10) -0.1716(4) 0.08993(19) 0.0283(10) Uani 1 1 d .
H25A H 0.1318 -0.2525 0.0813 0.034 Uiso 1 1 calc R
H25B H 0.1262 -0.1232 0.0584 0.034 Uiso 1 1 calc R
C26 C 0.16778(11) -0.1606(5) 0.0884(2) 0.0392(13) Uani 1 1 d .
H26A H 0.1729 -0.0790 0.0898 0.059 Uiso 1 1 calc R
H26B H 0.1700 -0.1951 0.0525 0.059 Uiso 1 1 calc R
H26C H 0.1797 -0.2006 0.1221 0.059 Uiso 1 1 calc R
C27 C 0.14321(9) -0.0153(4) 0.16783(19) 0.0244(10) Uani 1 1 d .
H27A H 0.1402 0.0013 0.2064 0.029 Uiso 1 1 calc R
H27B H 0.1633 -0.0157 0.1725 0.029 Uiso 1 1 calc R
C28 C 0.13022(11) 0.0812(4) 0.1257(2) 0.0328(11) Uani 1 1 d .
H28A H 0.1350 0.0708 0.0888 0.049 Uiso 1 1 calc R
H28B H 0.1372 0.1557 0.1427 0.049 Uiso 1 1 calc R
H28C H 0.1102 0.0788 0.1186 0.049 Uiso 1 1 calc R
C29 C 0.10450(9) -0.3985(4) 0.30664(19) 0.0236(9) Uani 1 1 d .
H29A H 0.0942 -0.3402 0.2789 0.028 Uiso 1 1 calc R
H29B H 0.1049 -0.4702 0.2844 0.028 Uiso 1 1 calc R
C30 C 0.08898(11) -0.4217(5) 0.3515(2) 0.0354(12) Uani 1 1 d .
H30A H 0.0973 -0.4875 0.3756 0.053 Uiso 1 1 calc R
H30B H 0.0697 -0.4391 0.3318 0.053 Uiso 1 1 calc R
H30C H 0.0898 -0.3536 0.3762 0.053 Uiso 1 1 calc R
C31 C 0.15178(10) -0.4554(4) 0.3661(2) 0.0274(10) Uani 1 1 d .
H31A H 0.1437 -0.4747 0.3985 0.033 Uiso 1 1 calc R
H31B H 0.1492 -0.5233 0.3401 0.033 Uiso 1 1 calc R
C32 C 0.18271(11) -0.4378(5) 0.3919(2) 0.0375(12) Uani 1 1 d .
H32A H 0.1918 -0.4330 0.3603 0.056 Uiso 1 1 calc R
H32B H 0.1903 -0.5029 0.4173 0.056 Uiso 1 1 calc R
H32C H 0.1859 -0.3663 0.4146 0.056 Uiso 1 1 calc R
C33 C 0.14421(10) 0.1066(4) 0.3520(2) 0.0269(10) Uani 1 1 d .
H33A H 0.1438 0.0670 0.3150 0.032 Uiso 1 1 calc R
H33B H 0.1407 0.1894 0.3434 0.032 Uiso 1 1 calc R
C34 C 0.17286(11) 0.0925(5) 0.3942(3) 0.0436(14) Uani 1 1 d .
H34A H 0.1739 0.1365 0.4298 0.065 Uiso 1 1 calc R
H34B H 0.1868 0.1210 0.3757 0.065 Uiso 1 1 calc R
H34C H 0.1762 0.0109 0.4039 0.065 Uiso 1 1 calc R
C35 C 0.12039(10) 0.1226(4) 0.43269(19) 0.0271(10) Uani 1 1 d .
H35A H 0.1040 0.0968 0.4446 0.032 Uiso 1 1 calc R
H35B H 0.1368 0.1002 0.4640 0.032 Uiso 1 1 calc R
C36 C 0.11964(12) 0.2543(4) 0.4284(2) 0.0353(12) Uani 1 1 d .
H36A H 0.1374 0.2825 0.4247 0.053 Uiso 1 1 calc R
H36B H 0.1160 0.2867 0.4636 0.053 Uiso 1 1 calc R
H36C H 0.1050 0.2778 0.3942 0.053 Uiso 1 1 calc R
Mo1 Mo 0.077129(8) 0.18617(3) 0.248528(15) 0.01828(12) Uani 1 1 d .
C37 C 0.06842(9) 0.2053(4) 0.1665(2) 0.0245(10) Uani 1 1 d .
O1 O 0.06279(8) 0.2212(3) 0.11542(14) 0.0337(8) Uani 1 1 d .
C38 C 0.10958(10) 0.2750(4) 0.2468(2) 0.0285(11) Uani 1 1 d .
O2 O 0.12838(8) 0.3307(3) 0.24339(18) 0.0458(10) Uani 1 1 d .
C39 C 0.05807(11) 0.3290(4) 0.2478(2) 0.0301(11) Uani 1 1 d .
O3 O 0.04559(9) 0.4142(3) 0.24779(19) 0.0500(11) Uani 1 1 d .
Mo2 Mo 0.185514(8) -0.22780(3) 0.268877(17) 0.02333(13) Uani 1 1 d .
C40 C 0.20409(11) -0.1012(5) 0.2474(2) 0.0397(13) Uani 1 1 d .
O4 O 0.21699(9) -0.0271(4) 0.2324(2) 0.0664(15) Uani 1 1 d .
C41 C 0.21911(11) -0.3000(5) 0.2729(3) 0.0425(14) Uani 1 1 d .
O5 O 0.24050(9) -0.3455(5) 0.2744(3) 0.0765(16) Uani 1 1 d .
C42 C 0.20317(12) -0.1786(5) 0.3486(2) 0.0441(14) Uani 1 1 d .
O6 O 0.21502(11) -0.1491(5) 0.39452(19) 0.0765(16) Uani 1 1 d .
Li1 Li 0.22207(19) 0.1108(8) 0.1932(4) 0.041(2) Uani 1 1 d .
O7 O 0.20058(11) 0.2259(5) 0.2161(3) 0.0732(15) Uani 1 1 d .
C43 C 0.1910(2) 0.2068(9) 0.2678(4) 0.095(3) Uani 1 1 d .
H43A H 0.1994 0.1362 0.2884 0.114 Uiso 1 1 calc R
H43B H 0.1707 0.1980 0.2570 0.114 Uiso 1 1 calc R
C44 C 0.19929(17) 0.3074(6) 0.3050(4) 0.069(2) Uani 1 1 d .
H44A H 0.1829 0.3527 0.3067 0.082 Uiso 1 1 calc R
H44B H 0.2090 0.2830 0.3451 0.082 Uiso 1 1 calc R
C45 C 0.2174(2) 0.3765(7) 0.2804(5) 0.085(3) Uani 1 1 d .
H45A H 0.2370 0.3555 0.2970 0.102 Uiso 1 1 calc R
H45B H 0.2149 0.4598 0.2862 0.102 Uiso 1 1 calc R
C46 C 0.2070(3) 0.3423(9) 0.2153(5) 0.113(4) Uani 1 1 d .
H46A H 0.1906 0.3877 0.1954 0.136 Uiso 1 1 calc R
H46B H 0.2216 0.3548 0.1950 0.136 Uiso 1 1 calc R
O8 O 0.21569(11) 0.0960(5) 0.1120(2) 0.0682(14) Uani 1 1 d .
C47 C 0.1997(2) 0.1751(11) 0.0704(4) 0.102(4) Uani 1 1 d .
H47A H 0.1964 0.2472 0.0897 0.122 Uiso 1 1 calc R
H47B H 0.1817 0.1409 0.0498 0.122 Uiso 1 1 calc R
C48 C 0.2161(2) 0.1968(11) 0.0309(4) 0.108(4) Uani 1 1 d .
H48A H 0.2273 0.2672 0.0424 0.130 Uiso 1 1 calc R
H48B H 0.2042 0.2070 -0.0093 0.130 Uiso 1 1 calc R
C49 C 0.2342(3) 0.0940(13) 0.0341(5) 0.145(6) Uani 1 1 d .
H49A H 0.2269 0.0429 0.0002 0.174 Uiso 1 1 calc R
H49B H 0.2531 0.1180 0.0343 0.174 Uiso 1 1 calc R
C50 C 0.2345(3) 0.0360(10) 0.0866(4) 0.105(4) Uani 1 1 d .
H50A H 0.2532 0.0366 0.1134 0.126 Uiso 1 1 calc R
H50B H 0.2286 -0.0450 0.0784 0.126 Uiso 1 1 calc R
Li2 Li 0.0441(2) 0.3199(8) 0.0520(4) 0.038(2) Uani 1 1 d .
O9 O 0.03875(8) 0.2272(3) -0.01615(15) 0.0361(8) Uani 1 1 d .
C51 C 0.04724(14) 0.2539(5) -0.0679(2) 0.0434(14) Uani 1 1 d .
H51A H 0.0616 0.3146 -0.0594 0.052 Uiso 1 1 calc R
H51B H 0.0313 0.2819 -0.0991 0.052 Uiso 1 1 calc R
C52 C 0.05862(12) 0.1442(5) -0.0870(2) 0.0377(12) Uani 1 1 d .
H52A H 0.0771 0.1575 -0.0930 0.045 Uiso 1 1 calc R
H52B H 0.0462 0.1144 -0.1237 0.045 Uiso 1 1 calc R
C53 C 0.06018(12) 0.0615(5) -0.0368(2) 0.0389(13) Uani 1 1 d .
H53A H 0.0567 -0.0187 -0.0509 0.047 Uiso 1 1 calc R
H53B H 0.0784 0.0654 -0.0079 0.047 Uiso 1 1 calc R
C54 C 0.03779(13) 0.1038(5) -0.0113(2) 0.0388(13) Uani 1 1 d .
H54A H 0.0196 0.0736 -0.0334 0.047 Uiso 1 1 calc R
H54B H 0.0413 0.0800 0.0300 0.047 Uiso 1 1 calc R
O10 O 0.00901(9) 0.3691(4) 0.06060(18) 0.0590(13) Uani 1 1 d .
C55 C -0.01599(17) 0.3138(10) 0.0295(3) 0.091(3) Uani 1 1 d .
H55A H -0.0132 0.2295 0.0290 0.109 Uiso 1 1 calc R
H55B H -0.0216 0.3417 -0.0112 0.109 Uiso 1 1 calc R
C56 C -0.03736(18) 0.3401(10) 0.0584(4) 0.087(3) Uani 1 1 d .
H56A H -0.0481 0.2703 0.0617 0.104 Uiso 1 1 calc R
H56B H -0.0501 0.3996 0.0365 0.104 Uiso 1 1 calc R
C57 C -0.0224(3) 0.3829(10) 0.1165(4) 0.110(4) Uani 1 1 d .
H57A H -0.0185 0.3195 0.1453 0.132 Uiso 1 1 calc R
H57B H -0.0332 0.4430 0.1300 0.132 Uiso 1 1 calc R
C58 C 0.0038(2) 0.4318(11) 0.1082(4) 0.111(4) Uani 1 1 d .
H58A H 0.0016 0.5150 0.0989 0.133 Uiso 1 1 calc R
H58B H 0.0191 0.4216 0.1439 0.133 Uiso 1 1 calc R
O11 O 0.07056(13) 0.4408(4) 0.0540(2) 0.0664(14) Uani 1 1 d .
C59 C 0.07174(19) 0.5425(6) 0.0880(3) 0.077(3) Uani 1 1 d .
H59A H 0.0774 0.6079 0.0671 0.080 Uiso 1 1 calc R
H59B H 0.0531 0.5595 0.0920 0.080 Uiso 1 1 calc R
C60 C 0.0897(2) 0.5340(8) 0.1424(4) 0.102(3) Uani 1 1 d DU
H60A H 0.0828 0.4863 0.1700 0.080 Uiso 1 1 calc R
H60B H 0.0968 0.6090 0.1600 0.080 Uiso 1 1 calc R
C61 C 0.1112(3) 0.4645(15) 0.1110(6) 0.177(6) Uani 1 1 d DU
H61A H 0.1241 0.5214 0.1018 0.080 Uiso 1 1 calc R
H61B H 0.1223 0.4095 0.1396 0.080 Uiso 1 1 calc R
C62 C 0.0983(2) 0.4024(10) 0.0586(5) 0.107(4) Uani 1 1 d DU
H62A H 0.1003 0.3180 0.0638 0.080 Uiso 1 1 calc R
H62B H 0.1050 0.4272 0.0251 0.080 Uiso 1 1 calc R
O12 O 0.1803(6) -0.520(3) 0.5396(12) 0.438(15) Uiso 1 1 d D
C63 C 0.2051(3) -0.5455(17) 0.6004(7) 0.192(7) Uiso 1 1 d D
H63A H 0.2070 -0.4696 0.6200 0.080 Uiso 1 1 calc R
H63B H 0.1953 -0.5939 0.6227 0.080 Uiso 1 1 calc R
C64 C 0.2355(5) -0.594(2) 0.6221(10) 0.325(16) Uiso 1 1 d D
H64A H 0.2378 -0.6460 0.6560 0.080 Uiso 1 1 calc R
H64B H 0.2493 -0.5315 0.6317 0.080 Uiso 1 1 calc R
C65 C 0.2368(5) -0.666(2) 0.5616(10) 0.313(15) Uiso 1 1 d D
H65A H 0.2519 -0.6421 0.5447 0.080 Uiso 1 1 calc R
H65B H 0.2353 -0.7504 0.5639 0.080 Uiso 1 1 calc R
C66 C 0.2095(4) -0.6025(19) 0.5368(8) 0.228(9) Uiso 1 1 d D
H66A H 0.1995 -0.6668 0.5131 0.080 Uiso 1 1 calc R
H66B H 0.2155 -0.5544 0.5081 0.080 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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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
N4 Ni1 N1 90.33(15) . .
N4 Ni1 N2 169.48(16) . .
N1 Ni1 N2 89.80(14) . .
N4 Ni1 N3 89.95(15) . .
N1 Ni1 N3 177.98(15) . .
N2 Ni1 N3 90.28(15) . .
C4 N1 C1 108.3(3) . .
C4 N1 Ni1 125.2(3) . .
C1 N1 Ni1 125.3(3) . .
C4 N1 Mo1 72.2(2) . .
C1 N1 Mo1 73.8(2) . .
Ni1 N1 Mo1 129.75(17) . .
C9 N2 C6 107.4(3) . .
C9 N2 Ni1 126.8(3) . .
C6 N2 Ni1 125.0(3) . .
C14 N3 C11 108.1(3) . .
C14 N3 Ni1 124.4(3) . .
C11 N3 Ni1 125.2(3) . .
C14 N3 Mo2 73.2(2) . .
C11 N3 Mo2 72.7(2) . .
Ni1 N3 Mo2 133.24(17) . .
C16 N4 C19 106.9(3) . .
C16 N4 Ni1 125.1(3) . .
C19 N4 Ni1 127.0(3) . .
C2 C1 N1 108.1(4) . .
C2 C1 C20 130.8(4) . .
N1 C1 C20 120.2(4) . .
C2 C1 Mo1 72.6(2) . .
N1 C1 Mo1 72.4(2) . .
C20 C1 Mo1 128.8(3) . .
C1 C2 C3 107.9(4) . .
C1 C2 Mo1 73.9(2) . .
C3 C2 Mo1 71.7(2) . .
C4 C3 C2 106.9(4) . .
C4 C3 Mo1 72.8(2) . .
C2 C3 Mo1 73.6(2) . .
N1 C4 C3 108.8(3) . .
N1 C4 C5 120.1(3) . .
C3 C4 C5 129.6(4) . .
N1 C4 Mo1 74.0(2) . .
C3 C4 Mo1 73.0(2) . .
C5 C4 Mo1 130.3(3) . .
C6 C5 C4 111.0(3) . .
C6 C5 C23 111.0(3) . .
C4 C5 C23 112.5(3) . .
C6 C5 C21 110.4(3) . .
C4 C5 C21 104.9(3) . .
C23 C5 C21 106.7(3) . .
C7 C6 N2 109.2(4) . .
C7 C6 C5 130.0(4) . .
N2 C6 C5 120.7(4) . .
C6 C7 C8 107.0(4) . .
C9 C8 C7 106.8(4) . .
N2 C9 C8 109.7(4) . .
N2 C9 C10 118.4(4) . .
C8 C9 C10 131.7(4) . .
C11 C10 C9 105.6(3) . .
C11 C10 C25 110.3(4) . .
C9 C10 C25 109.1(3) . .
C11 C10 C27 112.1(3) . .
C9 C10 C27 108.4(4) . .
C25 C10 C27 111.1(4) . .
N3 C11 C12 108.4(4) . .
N3 C11 C10 119.7(4) . .
C12 C11 C10 130.9(4) . .
N3 C11 Mo2 73.7(2) . .
C12 C11 Mo2 72.7(2) . .
C10 C11 Mo2 128.0(3) . .
C11 C12 C13 107.2(4) . .
C11 C12 Mo2 73.3(2) . .
C13 C12 Mo2 73.1(3) . .
C14 C13 C12 107.4(4) . .
C14 C13 Mo2 73.6(3) . .
C12 C13 Mo2 72.4(3) . .
N3 C14 C13 108.8(4) . .
N3 C14 C15 120.6(4) . .
C13 C14 C15 129.3(4) . .
N3 C14 Mo2 73.2(2) . .
C13 C14 Mo2 72.8(3) . .
C15 C14 Mo2 130.4(3) . .
C16 C15 C14 111.0(3) . .
C16 C15 C31 111.8(3) . .
C14 C15 C31 112.0(4) . .
C16 C15 C29 109.7(4) . .
C14 C15 C29 104.5(3) . .
C31 C15 C29 107.4(4) . .
C17 C16 N4 109.6(4) . .
C17 C16 C15 129.3(4) . .
N4 C16 C15 120.8(4) . .
C16 C17 C18 107.3(4) . .
C19 C18 C17 106.6(4) . .
C18 C19 N4 109.6(4) . .
C18 C19 C20 131.5(4) . .
N4 C19 C20 118.5(4) . .
C19 C20 C1 106.0(3) . .
C19 C20 C35 109.7(3) . .
C1 C20 C35 109.6(4) . .
C19 C20 C33 108.6(4) . .
C1 C20 C33 112.9(3) . .
C35 C20 C33 109.9(4) . .
C22 C21 C5 116.3(4) . .
C24 C23 C5 118.5(4) . .
C26 C25 C10 115.7(4) . .
C28 C27 C10 113.9(4) . .
C30 C29 C15 115.5(4) . .
C32 C31 C15 118.0(4) . .
C34 C33 C20 112.7(4) . .
C36 C35 C20 116.0(4) . .
C37 Mo1 C39 85.0(2) . .
C37 Mo1 C38 83.13(19) . .
C39 Mo1 C38 87.9(2) . .
C37 Mo1 C4 101.51(16) . .
C39 Mo1 C4 125.79(18) . .
C38 Mo1 C4 146.14(17) . .
C37 Mo1 C3 118.58(17) . .
C39 Mo1 C3 95.68(19) . .
C38 Mo1 C3 158.19(17) . .
C4 Mo1 C3 34.22(14) . .
C37 Mo1 N1 115.66(15) . .
C39 Mo1 N1 150.52(17) . .
C38 Mo1 N1 114.12(16) . .
C4 Mo1 N1 33.76(12) . .
C3 Mo1 N1 56.60(13) . .
C37 Mo1 C2 153.26(17) . .
C39 Mo1 C2 95.76(18) . .
C38 Mo1 C2 123.60(17) . .
C4 Mo1 C2 56.68(14) . .
C3 Mo1 C2 34.69(14) . .
N1 Mo1 C2 56.15(13) . .
C37 Mo1 C1 149.02(16) . .
C39 Mo1 C1 124.88(18) . .
C38 Mo1 C1 103.95(17) . .
C4 Mo1 C1 56.22(14) . .
C3 Mo1 C1 56.67(15) . .
N1 Mo1 C1 33.80(12) . .
C2 Mo1 C1 33.52(15) . .
O1 C37 Mo1 177.7(4) . .
C37 O1 Li2 145.8(4) . .
O2 C38 Mo1 176.8(4) . .
O3 C39 Mo1 177.5(5) . .
C41 Mo2 C40 81.7(2) . .
C41 Mo2 C42 84.9(3) . .
C40 Mo2 C42 84.6(2) . .
C41 Mo2 C12 100.7(2) . .
C40 Mo2 C12 116.8(2) . .
C42 Mo2 C12 158.4(2) . .
C41 Mo2 C11 131.4(2) . .
C40 Mo2 C11 102.40(18) . .
C42 Mo2 C11 143.5(2) . .
C12 Mo2 C11 34.03(15) . .
C41 Mo2 C13 97.7(2) . .
C40 Mo2 C13 150.9(2) . .
C42 Mo2 C13 124.4(2) . .
C12 Mo2 C13 34.49(16) . .
C11 Mo2 C13 56.52(15) . .
C41 Mo2 C14 125.0(2) . .
C40 Mo2 C14 152.34(19) . .
C42 Mo2 C14 103.4(2) . .
C12 Mo2 C14 56.32(16) . .
C11 Mo2 C14 55.85(14) . .
C13 Mo2 C14 33.62(15) . .
C41 Mo2 N3 153.5(2) . .
C40 Mo2 N3 118.89(18) . .
C42 Mo2 N3 112.0(2) . .
C12 Mo2 N3 56.29(14) . .
C11 Mo2 N3 33.62(12) . .
C13 Mo2 N3 56.10(14) . .
C14 Mo2 N3 33.53(13) . .
O4 C40 Mo2 175.1(6) . .
C40 O4 Li1 155.7(5) . .
O5 C41 Mo2 178.8(6) . .
C41 O5 Li1 156.9(6) . 4_545
O6 C42 Mo2 175.9(6) . .
O8 Li1 O7 114.1(5) . .
O8 Li1 O5 108.6(5) . 4
O7 Li1 O5 106.0(5) . 4
O8 Li1 O4 114.8(6) . .
O7 Li1 O4 106.9(5) . .
O5 Li1 O4 105.9(5) 4 .
C46 O7 C43 106.9(7) . .
C46 O7 Li1 121.9(7) . .
C43 O7 Li1 118.8(6) . .
O7 C43 C44 106.6(7) . .
C45 C44 C43 107.9(7) . .
C44 C45 C46 100.5(8) . .
O7 C46 C45 104.6(7) . .
C47 O8 C50 109.5(7) . .
C47 O8 Li1 124.2(6) . .
C50 O8 Li1 121.9(6) . .
O8 C47 C48 104.5(8) . .
C47 C48 C49 106.2(9) . .
C50 C49 C48 106.6(9) . .
C49 C50 O8 106.9(9) . .
O9 Li2 O10 109.6(5) . .
O9 Li2 O11 111.8(5) . .
O10 Li2 O11 115.6(5) . .
O9 Li2 O1 105.0(4) . .
O10 Li2 O1 111.3(5) . .
O11 Li2 O1 102.9(5) . .
C54 O9 C51 107.8(4) . .
C54 O9 Li2 119.7(4) . .
C51 O9 Li2 126.8(4) . .
O9 C51 C52 107.4(4) . .
C51 C52 C53 103.8(4) . .
C54 C53 C52 103.0(4) . .
O9 C54 C53 104.4(4) . .
C58 O10 C55 108.3(6) . .
C58 O10 Li2 127.4(6) . .
C55 O10 Li2 121.2(5) . .
O10 C55 C56 108.7(7) . .
C55 C56 C57 105.0(8) . .
C56 C57 C58 104.5(8) . .
O10 C58 C57 105.6(8) . .
C59 O11 C62 108.7(7) . .
C59 O11 Li2 122.8(6) . .
C62 O11 Li2 115.3(5) . .
C60 C59 O11 113.2(7) . .
C59 C60 C61 87.3(8) . .
C62 C61 C60 115.6(10) . .
C61 C62 O11 96.7(9) . .
C63 O12 C66 59.8(14) . .
C64 C63 O12 141.5(16) . .
C63 C64 C65 98.9(12) . .
C66 C65 C64 81.6(11) . .
C65 C66 O12 156.1(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N4 1.870(3) .
Ni1 N1 1.877(3) .
Ni1 N2 1.879(3) .
Ni1 N3 1.883(4) .
N1 C4 1.394(5) .
N1 C1 1.407(5) .
N1 Mo1 2.410(3) .
N2 C9 1.370(5) .
N2 C6 1.379(5) .
N3 C14 1.394(5) .
N3 C11 1.394(5) .
N3 Mo2 2.416(3) .
N4 C16 1.379(5) .
N4 C19 1.382(5) .
C1 C2 1.397(6) .
C1 C20 1.520(6) .
C1 Mo1 2.429(4) .
C2 C3 1.432(6) .
C2 Mo1 2.413(4) .
C3 C4 1.406(6) .
C3 Mo1 2.390(4) .
C4 C5 1.515(5) .
C4 Mo1 2.388(4) .
C5 C6 1.514(6) .
C5 C23 1.554(5) .
C5 C21 1.566(6) .
C6 C7 1.377(6) .
C7 C8 1.417(7) .
C8 C9 1.374(6) .
C9 C10 1.523(6) .
C10 C11 1.523(6) .
C10 C25 1.546(6) .
C10 C27 1.553(6) .
C11 C12 1.404(6) .
C11 Mo2 2.403(4) .
C12 C13 1.423(7) .
C12 Mo2 2.396(4) .
C13 C14 1.394(6) .
C13 Mo2 2.405(5) .
C14 C15 1.526(6) .
C14 Mo2 2.415(4) .
C15 C16 1.523(6) .
C15 C31 1.545(6) .
C15 C29 1.572(6) .
C16 C17 1.375(6) .
C17 C18 1.414(7) .
C18 C19 1.381(6) .
C19 C20 1.517(6) .
C20 C35 1.544(6) .
C20 C33 1.546(7) .
C21 C22 1.513(6) .
C23 C24 1.527(6) .
C25 C26 1.533(7) .
C27 C28 1.530(6) .
C29 C30 1.508(7) .
C31 C32 1.528(7) .
C33 C34 1.530(6) .
C35 C36 1.532(7) .
Mo1 C37 1.896(5) .
Mo1 C39 1.914(5) .
Mo1 C38 1.943(5) .
C37 O1 1.188(6) .
O1 Li2 1.930(9) .
C38 O2 1.168(6) .
C39 O3 1.172(6) .
Mo2 C41 1.869(6) .
Mo2 C40 1.886(6) .
Mo2 C42 1.954(6) .
C40 O4 1.190(7) .
O4 Li1 1.906(10) .
C41 O5 1.192(7) .
O5 Li1 1.905(10) 4_545
C42 O6 1.149(7) .
Li1 O8 1.881(11) .
Li1 O7 1.891(11) .
Li1 O5 1.905(10) 4
O7 C46 1.392(12) .
O7 C43 1.455(10) .
C43 C44 1.457(11) .
C44 C45 1.452(11) .
C45 C46 1.549(14) .
O8 C47 1.431(10) .
O8 C50 1.434(10) .
C47 C48 1.432(13) .
C48 C49 1.493(15) .
C49 C50 1.416(13) .
Li2 O9 1.905(9) .
Li2 O10 1.920(11) .
Li2 O11 1.929(11) .
O9 C54 1.440(6) .
O9 C51 1.443(6) .
C51 C52 1.516(8) .
C52 C53 1.520(7) .
C53 C54 1.500(8) .
O10 C58 1.430(8) .
O10 C55 1.431(10) .
C55 C56 1.457(11) .
C56 C57 1.473(13) .
C57 C58 1.498(15) .
O11 C59 1.425(8) .
O11 C62 1.441(12) .
C59 C60 1.372(10) .
C60 C61 1.680(14) .
C61 C62 1.436(12) .
O12 C63 1.67(3) .
O12 C66 1.78(3) .
C63 C64 1.58(2) .
C64 C65 1.68(3) .
C65 C66 1.53(2) .
