#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:01:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180119 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/17/7101730.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_7101730
loop_
_publ_author_name
'Sañudo, E Carolina'
'Muryn, Christopher A'
'Helliwell, Madeleine A'
'Timco, Grigore A'
'Wernsdorfer, Wolfgang'
'Winpenny, Richard E P'
_publ_section_title
;
 Al, Ga and In heterometallic wheels and their by-products.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              801
_journal_page_last               803
_journal_paper_doi               10.1039/b613877b
_journal_year                    2007
_chemical_formula_sum            'C44 H80 In2 N2 Ni2 O18'
_chemical_formula_weight         1272.16
_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                95.458(4)
_cell_angle_beta                 102.446(3)
_cell_angle_gamma                116.862(3)
_cell_formula_units_Z            2
_cell_length_a                   13.6807(5)
_cell_length_b                   14.6160(7)
_cell_length_c                   16.7701(6)
_cell_measurement_reflns_used    19906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9139
_cell_measurement_theta_min      2.6326
_cell_volume                     2849.0(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25357
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.8159
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.2 (release 11-05-2006 CrysAlis171 .NET)
(compiled May 11 2006,17:41:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         14013
_refine_ls_number_restraints     352
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0397P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                11544
_reflns_number_total             14013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613877b.txt
_cod_data_source_block           c:\analysis\orepw477\orepw477profc
_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_sg_symbol_H-M      P-1
_cod_database_code               7101730
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
In1 In 1.022294(11) 0.137472(10) 0.366419(8) 0.01178(4) Uani 1 1 d . A .
In2 In 0.745520(11) 0.324664(11) 0.964489(8) 0.01600(4) Uani 1 1 d . . .
Ni1 Ni 0.86852(2) -0.081070(19) 0.459962(15) 0.01154(5) Uani 1 1 d . . .
Ni2 Ni 1.02268(2) 0.545937(19) 1.094157(15) 0.01361(6) Uani 1 1 d . . .
O1 O 0.73706(11) -0.17422(11) 0.50307(8) 0.0173(3) Uani 1 1 d . . .
O2 O 1.18937(11) 0.16683(11) 0.36203(8) 0.0180(3) Uani 1 1 d . . .
O3 O 0.95296(12) 0.04139(11) 0.23629(8) 0.0181(3) Uani 1 1 d . A .
O4 O 1.01233(12) 0.21022(11) 0.25747(8) 0.0165(3) Uani 1 1 d . A .
O5 O 1.10247(13) 0.28481(11) 0.45386(9) 0.0211(3) Uani 1 1 d . . .
O6 O 0.90719(12) -0.20148(11) 0.44163(9) 0.0205(3) Uani 1 1 d . . .
O7 O 0.86198(12) 0.12032(11) 0.37421(9) 0.0193(3) Uani 1 1 d . . .
O8 O 0.82525(12) 0.03348(11) 0.47639(9) 0.0175(3) Uani 1 1 d . . .
O9 O 1.00953(11) 0.01139(11) 0.42369(8) 0.0117(3) Uani 1 1 d . . .
C1 C 0.72799(16) -0.19217(15) 0.57317(12) 0.0137(4) Uani 1 1 d . . .
C2 C 0.60646(16) -0.25443(15) 0.58107(12) 0.0148(4) Uani 1 1 d . . .
C3 C 0.56191(19) -0.36887(16) 0.53987(14) 0.0244(5) Uani 1 1 d . . .
H3A H 0.4852 -0.4122 0.5452 0.037 Uiso 1 1 calc R . .
H3B H 0.6137 -0.3932 0.5675 0.037 Uiso 1 1 calc R . .
H3C H 0.5582 -0.3747 0.4805 0.037 Uiso 1 1 calc R . .
C4 C 0.53043(18) -0.21436(18) 0.53509(15) 0.0245(5) Uani 1 1 d . . .
H4A H 0.5310 -0.2196 0.4765 0.037 Uiso 1 1 calc R . .
H4B H 0.5593 -0.1408 0.5616 0.037 Uiso 1 1 calc R . .
H4C H 0.4520 -0.2569 0.5375 0.037 Uiso 1 1 calc R . .
C5 C 0.60686(19) -0.24667(18) 0.67268(13) 0.0245(5) Uani 1 1 d . . .
H5A H 0.6351 -0.1733 0.6994 0.037 Uiso 1 1 calc R . .
H5B H 0.6569 -0.2719 0.7018 0.037 Uiso 1 1 calc R . .
H5C H 0.5288 -0.2899 0.6756 0.037 Uiso 1 1 calc R . .
C6 C 0.97485(17) 0.12355(16) 0.20752(12) 0.0178(3) Uani 1 1 d DU . .
C7 C 0.9572(5) 0.1168(5) 0.1141(6) 0.0214(4) Uani 0.608(7) 1 d PDU A 1
C8 C 1.0636(4) 0.1148(4) 0.0970(3) 0.0249(5) Uani 0.608(7) 1 d PDU A 1
H8A H 1.1336 0.1747 0.1348 0.037 Uiso 0.608(7) 1 calc PR A 1
H8B H 1.0621 0.1192 0.0389 0.037 Uiso 0.608(7) 1 calc PR A 1
H8C H 1.0622 0.0491 0.1066 0.037 Uiso 0.608(7) 1 calc PR A 1
C9 C 0.9623(4) 0.2190(3) 0.0896(3) 0.0231(6) Uani 0.608(7) 1 d PDU A 1
H9A H 0.8997 0.2275 0.1019 0.035 Uiso 0.608(7) 1 calc PR A 1
H9B H 0.9547 0.2138 0.0297 0.035 Uiso 0.608(7) 1 calc PR A 1
H9C H 1.0358 0.2799 0.1218 0.035 Uiso 0.608(7) 1 calc PR A 1
C10 C 0.8514(4) 0.0193(3) 0.0639(2) 0.0264(7) Uani 0.608(7) 1 d PDU A 1
H10A H 0.8545 -0.0422 0.0802 0.040 Uiso 0.608(7) 1 calc PR A 1
H10B H 0.8457 0.0150 0.0043 0.040 Uiso 0.608(7) 1 calc PR A 1
H10C H 0.7843 0.0210 0.0742 0.040 Uiso 0.608(7) 1 calc PR A 1
C7A C 0.9697(8) 0.1202(8) 0.1163(9) 0.0220(5) Uani 0.392(7) 1 d PDU A 2
C8A C 1.0928(6) 0.1551(7) 0.1122(4) 0.0262(7) Uani 0.392(7) 1 d PDU A 2
H8A1 H 1.1169 0.1055 0.1319 0.039 Uiso 0.392(7) 1 calc PR A 2
H8A2 H 1.1447 0.2255 0.1479 0.039 Uiso 0.392(7) 1 calc PR A 2
H8A3 H 1.0949 0.1566 0.0543 0.039 Uiso 0.392(7) 1 calc PR A 2
C9A C 0.9277(7) 0.1941(6) 0.0860(5) 0.0269(7) Uani 0.392(7) 1 d PDU A 2
H9A1 H 0.9250 0.1930 0.0270 0.040 Uiso 0.392(7) 1 calc PR A 2
H9A2 H 0.9800 0.2656 0.1195 0.040 Uiso 0.392(7) 1 calc PR A 2
H9A3 H 0.8508 0.1714 0.0918 0.040 Uiso 0.392(7) 1 calc PR A 2
C10A C 0.8909(6) 0.0050(4) 0.0669(4) 0.0246(8) Uani 0.392(7) 1 d PDU A 2
H10D H 0.9258 -0.0380 0.0850 0.037 Uiso 0.392(7) 1 calc PR A 2
H10E H 0.8809 0.0021 0.0069 0.037 Uiso 0.392(7) 1 calc PR A 2
H10F H 0.8162 -0.0220 0.0776 0.037 Uiso 0.392(7) 1 calc PR A 2
C11 C 1.11807(16) 0.28314(15) 0.53102(12) 0.0161(4) Uani 1 1 d . . .
C12 C 1.17521(18) 0.38848(16) 0.59363(13) 0.0188(4) Uani 1 1 d . . .
C13 C 1.29845(19) 0.41389(19) 0.63387(16) 0.0334(6) Uani 1 1 d . . .
H13A H 1.3389 0.4814 0.6745 0.050 Uiso 1 1 calc R . .
H13B H 1.3372 0.4181 0.5905 0.050 Uiso 1 1 calc R . .
H13C H 1.2983 0.3584 0.6625 0.050 Uiso 1 1 calc R . .
C14 C 1.1151(2) 0.37874(19) 0.66183(15) 0.0312(5) Uani 1 1 d . . .
H14A H 1.0375 0.3672 0.6374 0.047 Uiso 1 1 calc R . .
H14B H 1.1583 0.4436 0.7056 0.047 Uiso 1 1 calc R . .
H14C H 1.1109 0.3192 0.6863 0.047 Uiso 1 1 calc R . .
C15 C 1.1754(3) 0.4758(2) 0.55092(17) 0.0444(7) Uani 1 1 d . . .
H15A H 1.0963 0.4592 0.5247 0.067 Uiso 1 1 calc R . .
H15B H 1.2152 0.4820 0.5080 0.067 Uiso 1 1 calc R . .
H15C H 1.2148 0.5425 0.5925 0.067 Uiso 1 1 calc R . .
C16 C 0.81157(15) 0.09098(15) 0.42996(12) 0.0139(4) Uani 1 1 d . . .
C17 C 0.72884(16) 0.13186(16) 0.43971(12) 0.0161(4) Uani 1 1 d . . .
C18 C 0.8022(2) 0.24550(17) 0.48926(15) 0.0259(5) Uani 1 1 d . . .
H18A H 0.8470 0.2475 0.5442 0.039 Uiso 1 1 calc R . .
H18B H 0.7526 0.2753 0.4967 0.039 Uiso 1 1 calc R . .
H18C H 0.8542 0.2867 0.4587 0.039 Uiso 1 1 calc R . .
C19 C 0.64664(19) 0.06564(18) 0.48575(14) 0.0245(5) Uani 1 1 d . . .
H19A H 0.6905 0.0666 0.5407 0.037 Uiso 1 1 calc R . .
H19B H 0.6003 -0.0069 0.4530 0.037 Uiso 1 1 calc R . .
H19C H 0.5963 0.0947 0.4932 0.037 Uiso 1 1 calc R . .
C20 C 0.66055(19) 0.12844(19) 0.35318(14) 0.0255(5) Uani 1 1 d . . .
H20A H 0.6082 0.1555 0.3594 0.038 Uiso 1 1 calc R . .
H20B H 0.6163 0.0557 0.3206 0.038 Uiso 1 1 calc R . .
H20C H 0.7133 0.1719 0.3240 0.038 Uiso 1 1 calc R . .
C21 C 0.70095(18) -0.14692(17) 0.27472(13) 0.0207(4) Uani 1 1 d . . .
C22 C 0.6265(2) -0.1606(2) 0.19279(15) 0.0365(6) Uani 1 1 d . . .
H22A H 0.5518 -0.2231 0.1830 0.055 Uiso 1 1 calc R . .
H22B H 0.6612 -0.1695 0.1493 0.055 Uiso 1 1 calc R . .
H22C H 0.6164 -0.0985 0.1910 0.055 Uiso 1 1 calc R . .
N1 N 0.75849(14) -0.13494(14) 0.33888(11) 0.0189(4) Uani 1 1 d . . .
O10 O 0.75934(12) 0.20324(11) 0.89333(9) 0.0208(3) Uani 1 1 d . B .
O11 O 1.12568(12) 0.68916(11) 1.17264(8) 0.0196(3) Uani 1 1 d . . .
O13 O 0.66924(12) 0.34680(12) 0.84792(9) 0.0247(3) Uani 1 1 d . B .
O14 O 0.57008(12) 0.22015(12) 0.97294(9) 0.0225(3) Uani 1 1 d D B .
O15 O 0.71963(12) 0.25145(12) 1.07389(9) 0.0215(3) Uani 1 1 d D B .
O16 O 0.73304(12) 0.44980(11) 1.02839(10) 0.0242(3) Uani 1 1 d . B .
O17 O 0.90541(12) 0.59409(11) 1.06850(9) 0.0187(3) Uani 1 1 d . B .
O18 O 0.92730(12) 0.40493(11) 1.00892(8) 0.0147(3) Uani 1 1 d . . .
O19 O 1.15951(12) 0.51362(11) 1.12696(9) 0.0204(3) Uani 1 1 d . . .
C31 C 0.80970(17) 0.22162(16) 0.83619(12) 0.0185(4) Uani 1 1 d . . .
C32 C 0.78599(18) 0.12520(16) 0.77439(13) 0.0215(4) Uani 1 1 d . B .
C33 C 0.65849(19) 0.06869(19) 0.72608(14) 0.0313(5) Uani 1 1 d . . .
H33A H 0.6129 0.0488 0.7655 0.047 Uiso 1 1 calc R B .
H33B H 0.6401 0.0054 0.6865 0.047 Uiso 1 1 calc R . .
H33C H 0.6408 0.1157 0.6953 0.047 Uiso 1 1 calc R . .
C34 C 0.8158(2) 0.05384(18) 0.82335(15) 0.0352(6) Uani 1 1 d . . .
H34A H 0.8959 0.0932 0.8578 0.053 Uiso 1 1 calc R B .
H34B H 0.8046 -0.0066 0.7841 0.053 Uiso 1 1 calc R . .
H34C H 0.7660 0.0291 0.8595 0.053 Uiso 1 1 calc R . .
C35 C 0.8582(2) 0.15739(18) 0.71369(14) 0.0278(5) Uani 1 1 d . . .
H35A H 0.8422 0.2061 0.6842 0.042 Uiso 1 1 calc R B .
H35B H 0.8391 0.0947 0.6730 0.042 Uiso 1 1 calc R . .
H35C H 0.9396 0.1920 0.7450 0.042 Uiso 1 1 calc R . .
C36 C 0.73920(18) 0.42721(17) 0.82748(13) 0.0207(4) Uani 1 1 d . . .
C37 C 0.69634(18) 0.44767(18) 0.74282(13) 0.0246(5) Uani 1 1 d . B .
C38 C 0.5699(2) 0.4156(3) 0.72291(18) 0.0466(7) Uani 1 1 d . . .
H38A H 0.5256 0.3405 0.7217 0.070 Uiso 1 1 calc R B .
H38B H 0.5443 0.4289 0.6682 0.070 Uiso 1 1 calc R . .
H38C H 0.5583 0.4565 0.7660 0.070 Uiso 1 1 calc R . .
C39 C 0.7145(2) 0.3800(2) 0.67811(14) 0.0373(6) Uani 1 1 d . . .
H39A H 0.7959 0.4003 0.6916 0.056 Uiso 1 1 calc R B .
H39B H 0.6891 0.3906 0.6222 0.056 Uiso 1 1 calc R . .
H39C H 0.6700 0.3057 0.6791 0.056 Uiso 1 1 calc R . .
C40 C 0.7669(2) 0.56322(19) 0.74095(15) 0.0346(6) Uani 1 1 d . . .
H40A H 0.7549 0.6071 0.7815 0.052 Uiso 1 1 calc R B .
H40B H 0.7428 0.5736 0.6847 0.052 Uiso 1 1 calc R . .
H40C H 0.8483 0.5831 0.7555 0.052 Uiso 1 1 calc R . .
C41 C 0.6131(6) 0.2103(9) 1.0441(5) 0.0299(6) Uani 0.497(3) 1 d PDU B 1
C42 C 0.5350(4) 0.1350(4) 1.0906(3) 0.0314(5) Uani 0.497(3) 1 d PDU B 1
C43 C 0.5461(4) 0.2097(4) 1.1662(3) 0.0350(6) Uani 0.497(3) 1 d PDU B 1
H43A H 0.6255 0.2463 1.2021 0.053 Uiso 0.497(3) 1 calc PR B 1
H43B H 0.4953 0.1695 1.1978 0.053 Uiso 0.497(3) 1 calc PR B 1
H43C H 0.5247 0.2612 1.1471 0.053 Uiso 0.497(3) 1 calc PR B 1
C44 C 0.5771(4) 0.0600(4) 1.1196(3) 0.0336(7) Uani 0.497(3) 1 d PDU B 1
H44A H 0.5871 0.0241 1.0721 0.050 Uiso 0.497(3) 1 calc PR B 1
H44B H 0.5207 0.0079 1.1418 0.050 Uiso 0.497(3) 1 calc PR B 1
H44C H 0.6504 0.0998 1.1635 0.050 Uiso 0.497(3) 1 calc PR B 1
C45 C 0.4107(4) 0.0737(4) 1.0357(3) 0.0396(8) Uani 0.497(3) 1 d PDU B 1
H45A H 0.3821 0.1229 1.0232 0.059 Uiso 0.497(3) 1 calc PR B 1
H45B H 0.3638 0.0249 1.0655 0.059 Uiso 0.497(3) 1 calc PR B 1
H45C H 0.4064 0.0340 0.9834 0.059 Uiso 0.497(3) 1 calc PR B 1
C41A C 0.6130(6) 0.2182(9) 1.0461(5) 0.0300(6) Uani 0.503(3) 1 d PDU B 2
C42A C 0.5430(4) 0.1957(4) 1.1096(3) 0.0316(5) Uani 0.503(3) 1 d PDU B 2
C43A C 0.6050(5) 0.2877(4) 1.1851(3) 0.0393(8) Uani 0.503(3) 1 d PDU B 2
H43D H 0.6822 0.2986 1.2099 0.059 Uiso 0.503(3) 1 calc PR B 2
H43E H 0.5625 0.2724 1.2267 0.059 Uiso 0.503(3) 1 calc PR B 2
H43F H 0.6101 0.3513 1.1674 0.059 Uiso 0.503(3) 1 calc PR B 2
C44A C 0.5400(4) 0.0989(4) 1.1386(3) 0.0365(6) Uani 0.503(3) 1 d PDU B 2
H44D H 0.4946 0.0373 1.0919 0.055 Uiso 0.503(3) 1 calc PR B 2
H44E H 0.5052 0.0872 1.1846 0.055 Uiso 0.503(3) 1 calc PR B 2
H44F H 0.6182 0.1100 1.1580 0.055 Uiso 0.503(3) 1 calc PR B 2
C45A C 0.4235(4) 0.1770(4) 1.0709(3) 0.0378(7) Uani 0.503(3) 1 d PDU B 2
H45D H 0.4273 0.2420 1.0573 0.057 Uiso 0.503(3) 1 calc PR B 2
H45E H 0.3786 0.1552 1.1105 0.057 Uiso 0.503(3) 1 calc PR B 2
H45F H 0.3869 0.1217 1.0196 0.057 Uiso 0.503(3) 1 calc PR B 2
C46 C 0.79890(18) 0.54855(16) 1.05089(13) 0.0193(4) Uani 1 1 d . . .
C47 C 0.73959(19) 0.61533(18) 1.05334(15) 0.0271(5) Uani 1 1 d . B .
C48 C 0.6449(2) 0.5676(2) 1.09542(18) 0.0365(6) Uani 1 1 d . . .
H48A H 0.5911 0.4946 1.0656 0.055 Uiso 1 1 calc R B .
H48B H 0.6040 0.6081 1.0939 0.055 Uiso 1 1 calc R . .
H48C H 0.6787 0.5695 1.1538 0.055 Uiso 1 1 calc R . .
C49 C 0.6880(3) 0.6120(2) 0.96139(19) 0.0483(7) Uani 1 1 d . . .
H49A H 0.7495 0.6423 0.9350 0.072 Uiso 1 1 calc R B .
H49B H 0.6473 0.6527 0.9589 0.072 Uiso 1 1 calc R . .
H49C H 0.6345 0.5389 0.9317 0.072 Uiso 1 1 calc R . .
C50 C 0.8249(2) 0.72846(19) 1.0996(2) 0.0430(7) Uani 1 1 d . . .
H50A H 0.8567 0.7301 1.1584 0.064 Uiso 1 1 calc R B .
H50B H 0.7859 0.7707 1.0968 0.064 Uiso 1 1 calc R . .
H50C H 0.8869 0.7573 1.0736 0.064 Uiso 1 1 calc R . .
C51 C 0.9462(2) 0.42802(17) 1.23700(14) 0.0239(5) Uani 1 1 d . . .
C52 C 0.9203(3) 0.3654(2) 1.29965(19) 0.0491(8) Uani 1 1 d . B .
H52A H 0.9919 0.3804 1.3402 0.074 Uiso 1 1 calc R . .
H52B H 0.8775 0.2906 1.2722 0.074 Uiso 1 1 calc R . .
H52C H 0.8742 0.3832 1.3287 0.074 Uiso 1 1 calc R . .
N2 N 0.96896(15) 0.47763(13) 1.18918(10) 0.0189(4) Uani 1 1 d . B .
H50 H 1.026(2) -0.0220(19) 0.4019(15) 0.019(7) Uiso 1 1 d . . .
H51 H 0.951(3) 0.368(3) 1.022(2) 0.057(10) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
O9 In1 O7 94.73(5) . .
O9 In1 O5 113.22(5) . .
O7 In1 O5 87.79(6) . .
O9 In1 O2 88.12(5) . .
O7 In1 O2 175.83(6) . .
O5 In1 O2 88.29(5) . .
O9 In1 O4 153.48(5) . .
O7 In1 O4 91.03(5) . .
O5 In1 O4 92.82(5) . .
O2 In1 O4 87.74(5) . .
O9 In1 O3 94.67(5) . .
O7 In1 O3 94.74(5) . .
O5 In1 O3 151.72(5) . .
O2 In1 O3 88.04(5) . .
O4 In1 O3 59.02(5) . .
O9 In1 C6 124.09(6) . .
O7 In1 C6 94.74(6) . .
O5 In1 C6 122.11(6) . .
O2 In1 C6 86.14(6) . .
O4 In1 C6 29.45(6) . .
O3 In1 C6 29.63(6) . .
O16 In2 O18 93.06(6) . .
O16 In2 O13 89.51(6) . .
O18 In2 O13 117.17(6) . .
O16 In2 O10 176.31(6) . .
O18 In2 O10 86.72(6) . .
O13 In2 O10 87.31(6) . .
O16 In2 O15 87.34(6) . .
O18 In2 O15 95.27(5) . .
O13 In2 O15 147.53(5) . .
O10 In2 O15 96.35(5) . .
O16 In2 O14 86.08(6) . .
O18 In2 O14 153.98(5) . .
O13 In2 O14 88.84(5) . .
O10 In2 O14 95.73(6) . .
O15 In2 O14 58.71(5) . .
O16 In2 C41A 82.6(3) . .
O18 In2 C41A 124.75(17) . .
O13 In2 C41A 117.84(18) . .
O10 In2 C41A 100.6(3) . .
O15 In2 C41A 29.76(18) . .
O14 In2 C41A 29.35(18) . .
O16 In2 C41 85.2(3) . .
O18 In2 C41 124.50(17) . .
O13 In2 C41 118.28(18) . .
O10 In2 C41 98.0(3) . .
O15 In2 C41 29.25(17) . .
O14 In2 C41 29.49(17) . .
C41A In2 C41 2.6(5) . .
O8 Ni1 O1 88.60(6) . .
O8 Ni1 O9 93.79(6) . .
O1 Ni1 O9 175.58(5) . .
O8 Ni1 O6 178.16(6) . .
O1 Ni1 O6 90.04(6) . .
O9 Ni1 O6 87.64(6) . .
O8 Ni1 O9 88.94(6) . 2_756
O1 Ni1 O9 96.03(5) . 2_756
O9 Ni1 O9 80.33(6) . 2_756
O6 Ni1 O9 92.43(6) . 2_756
O8 Ni1 N1 88.42(6) . .
O1 Ni1 N1 90.21(6) . .
O9 Ni1 N1 93.56(6) . .
O6 Ni1 N1 90.35(6) . .
O9 Ni1 N1 173.16(6) 2_756 .
O17 Ni2 O11 85.79(6) . .
O17 Ni2 O18 95.93(6) . .
O11 Ni2 O18 175.38(6) . .
O17 Ni2 N2 95.06(6) . .
O11 Ni2 N2 92.27(6) . .
O18 Ni2 N2 91.85(6) . .
O17 Ni2 O18 89.10(6) . 2_767
O11 Ni2 O18 94.47(6) . 2_767
O18 Ni2 O18 81.28(6) . 2_767
N2 Ni2 O18 172.32(6) . 2_767
O17 Ni2 O19 173.46(6) . .
O11 Ni2 O19 87.92(6) . .
O18 Ni2 O19 90.21(6) . .
N2 Ni2 O19 86.98(6) . .
O18 Ni2 O19 89.60(6) 2_767 .
C1 O1 Ni1 134.64(13) . .
C1 O2 In1 123.46(12) 2_756 .
C6 O3 In1 90.29(12) . .
C6 O4 In1 91.24(11) . .
C11 O5 In1 117.41(13) . .
C11 O6 Ni1 132.85(13) 2_756 .
C16 O7 In1 129.66(12) . .
C16 O8 Ni1 131.83(13) . .
Ni1 O9 Ni1 99.67(6) . 2_756
Ni1 O9 In1 122.76(7) . .
Ni1 O9 In1 105.22(6) 2_756 .
Ni1 O9 H50 109.1(19) . .
Ni1 O9 H50 105.8(19) 2_756 .
In1 O9 H50 112.2(19) . .
O1 C1 O2 125.62(17) . 2_756
O1 C1 C2 117.40(17) . .
O2 C1 C2 116.93(16) 2_756 .
C4 C2 C3 109.62(17) . .
C4 C2 C5 110.25(17) . .
C3 C2 C5 109.16(17) . .
C4 C2 C1 109.66(16) . .
C3 C2 C1 106.56(16) . .
C5 C2 C1 111.50(16) . .
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 O3 119.20(17) . .
O4 C6 C7A 120.1(4) . .
O3 C6 C7A 120.3(4) . .
O4 C6 C7 120.9(3) . .
O3 C6 C7 119.9(3) . .
C7A C6 C7 5.6(5) . .
O4 C6 In1 59.31(10) . .
O3 C6 In1 60.08(10) . .
C7A C6 In1 169.4(4) . .
C7 C6 In1 175.0(3) . .
C10 C7 C6 111.7(5) . .
C10 C7 C8 109.5(5) . .
C6 C7 C8 105.5(4) . .
C10 C7 C9 113.1(5) . .
C6 C7 C9 111.4(5) . .
C8 C7 C9 105.1(5) . .
C6 C7A C9A 109.0(8) . .
C6 C7A C8A 106.0(7) . .
C9A C7A C8A 111.7(8) . .
C6 C7A C10A 108.2(8) . .
C9A C7A C10A 112.8(8) . .
C8A C7A C10A 108.9(7) . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C7A C9A H9A1 109.5 . .
C7A C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C7A C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C7A C10A H10D 109.5 . .
C7A C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C7A C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
O6 C11 O5 123.92(19) 2_756 .
O6 C11 C12 118.58(18) 2_756 .
O5 C11 C12 117.46(17) . .
C15 C12 C13 109.5(2) . .
C15 C12 C14 110.2(2) . .
C13 C12 C14 108.71(19) . .
C15 C12 C11 111.72(18) . .
C13 C12 C11 106.50(17) . .
C14 C12 C11 110.07(17) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O8 C16 O7 125.39(17) . .
O8 C16 C17 118.71(16) . .
O7 C16 C17 115.89(16) . .
C19 C17 C18 110.70(18) . .
C19 C17 C16 110.79(16) . .
C18 C17 C16 106.55(16) . .
C19 C17 C20 109.55(17) . .
C18 C17 C20 109.75(17) . .
C16 C17 C20 109.45(16) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N1 C21 C22 178.8(2) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 N1 Ni1 167.90(18) . .
C31 O10 In2 120.99(13) . .
C31 O11 Ni2 134.57(13) 2_767 .
C36 O13 In2 112.09(13) . .
C41A O14 C41 5.3(11) . .
C41A O14 In2 89.6(4) . .
C41 O14 In2 90.0(4) . .
C41 O15 C41A 5.3(11) . .
C41 O15 In2 90.7(3) . .
C41A O15 In2 89.6(3) . .
C46 O16 In2 133.32(14) . .
C46 O17 Ni2 133.78(14) . .
Ni2 O18 Ni2 98.72(6) . 2_767
Ni2 O18 In2 124.07(7) . .
Ni2 O18 In2 103.76(6) 2_767 .
Ni2 O18 H51 109(3) . .
Ni2 O18 H51 108(3) 2_767 .
In2 O18 H51 112(2) . .
C36 O19 Ni2 129.48(14) 2_767 .
O11 C31 O10 125.1(2) 2_767 .
O11 C31 C32 118.94(18) 2_767 .
O10 C31 C32 115.98(17) . .
C34 C32 C31 108.75(17) . .
C34 C32 C35 109.2(2) . .
C31 C32 C35 110.81(17) . .
C34 C32 C33 110.56(19) . .
C31 C32 C33 107.47(18) . .
C35 C32 C33 110.03(18) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O19 C36 O13 122.42(18) 2_767 .
O19 C36 C37 120.68(18) 2_767 .
O13 C36 C37 116.87(18) . .
C38 C37 C36 111.01(19) . .
C38 C37 C40 110.6(2) . .
C36 C37 C40 110.61(18) . .
C38 C37 C39 109.8(2) . .
C36 C37 C39 105.87(18) . .
C40 C37 C39 108.8(2) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O15 C41 O14 120.4(6) . .
O15 C41 C42 118.7(6) . .
O14 C41 C42 120.4(6) . .
O15 C41 In2 60.0(3) . .
O14 C41 In2 60.5(3) . .
C42 C41 In2 176.0(7) . .
C44 C42 C43 110.0(4) . .
C44 C42 C45 110.5(4) . .
C43 C42 C45 110.2(4) . .
C44 C42 C41 111.7(5) . .
C43 C42 C41 103.3(6) . .
C45 C42 C41 111.0(4) . .
O14 C41A O15 120.5(6) . .
O14 C41A C42A 120.8(6) . .
O15 C41A C42A 117.7(6) . .
O14 C41A In2 61.1(3) . .
O15 C41A In2 60.7(3) . .
C42A C41A In2 158.5(7) . .
C45A C42A C43A 110.3(4) . .
C45A C42A C44A 110.9(4) . .
C43A C42A C44A 108.2(4) . .
C45A C42A C41A 111.5(4) . .
C43A C42A C41A 109.2(5) . .
C44A C42A C41A 106.6(5) . .
C42A C43A H43D 109.5 . .
C42A C43A H43E 109.5 . .
H43D C43A H43E 109.5 . .
C42A C43A H43F 109.5 . .
H43D C43A H43F 109.5 . .
H43E C43A H43F 109.5 . .
C42A C44A H44D 109.5 . .
C42A C44A H44E 109.5 . .
H44D C44A H44E 109.5 . .
C42A C44A H44F 109.5 . .
H44D C44A H44F 109.5 . .
H44E C44A H44F 109.5 . .
C42A C45A H45D 109.5 . .
C42A C45A H45E 109.5 . .
H45D C45A H45E 109.5 . .
C42A C45A H45F 109.5 . .
H45D C45A H45F 109.5 . .
H45E C45A H45F 109.5 . .
O17 C46 O16 125.70(19) . .
O17 C46 C47 118.55(19) . .
O16 C46 C47 115.73(18) . .
C50 C47 C48 110.1(2) . .
C50 C47 C46 111.09(19) . .
C48 C47 C46 109.71(18) . .
C50 C47 C49 109.9(2) . .
C48 C47 C49 110.3(2) . .
C46 C47 C49 105.7(2) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N2 C51 C52 178.4(3) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 N2 Ni2 167.51(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O9 2.1135(13) .
In1 O7 2.1268(13) .
In1 O5 2.1360(14) .
In1 O2 2.1462(13) .
In1 O4 2.2091(13) .
In1 O3 2.2261(14) .
In1 C6 2.5683(19) .
In2 O16 2.1239(15) .
In2 O18 2.1248(14) .
In2 O13 2.1358(14) .
In2 O10 2.1464(15) .
In2 O15 2.2243(14) .
In2 O14 2.2336(14) .
In2 C41A 2.552(7) .
In2 C41 2.567(7) .
Ni1 O8 2.0267(13) .
Ni1 O1 2.0361(13) .
Ni1 O9 2.0552(13) .
Ni1 O6 2.0688(14) .
Ni1 O9 2.0762(14) 2_756
Ni1 N1 2.0776(17) .
Ni2 O17 2.0087(14) .
Ni2 O11 2.0276(14) .
Ni2 O18 2.0491(14) .
Ni2 N2 2.0544(17) .
Ni2 O18 2.0674(14) 2_767
Ni2 O19 2.1059(14) .
O1 C1 1.248(2) .
O2 C1 1.269(2) 2_756
O3 C6 1.270(2) .
O4 C6 1.263(2) .
O5 C11 1.270(2) .
O6 C11 1.246(2) 2_756
O7 C16 1.273(2) .
O8 C16 1.246(2) .
O9 Ni1 2.0763(14) 2_756
O9 H50 0.72(2) .
C1 O2 1.269(2) 2_756
C1 C2 1.536(3) .
C2 C4 1.520(3) .
C2 C3 1.524(3) .
C2 C5 1.528(3) .
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 C7A 1.511(15) .
C6 C7 1.519(10) .
C7 C10 1.489(7) .
C7 C8 1.556(7) .
C7 C9 1.561(7) .
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 .
C7A C9A 1.515(11) .
C7A C8A 1.543(9) .
C7A C10A 1.546(10) .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
C11 O6 1.247(2) 2_756
C11 C12 1.528(3) .
C12 C15 1.521(3) .
C12 C13 1.527(3) .
C12 C14 1.528(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.529(3) .
C17 C19 1.526(3) .
C17 C18 1.526(3) .
C17 C20 1.530(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 N1 1.132(3) .
C21 C22 1.458(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
O10 C31 1.277(2) .
O11 C31 1.247(2) 2_767
O13 C36 1.271(2) .
O14 C41A 1.251(8) .
O14 C41 1.264(8) .
O15 C41 1.254(8) .
O15 C41A 1.267(8) .
O16 C46 1.270(3) .
O17 C46 1.247(2) .
O18 Ni2 2.0673(14) 2_767
O18 H51 0.77(3) .
O19 C36 1.260(2) 2_767
C31 O11 1.247(2) 2_767
C31 C32 1.526(3) .
C32 C34 1.527(3) .
C32 C35 1.529(3) .
C32 C33 1.531(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 O19 1.260(2) 2_767
C36 C37 1.526(3) .
C37 C38 1.520(3) .
C37 C40 1.528(3) .
C37 C39 1.533(4) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.556(9) .
C42 C44 1.523(7) .
C42 C43 1.524(6) .
C42 C45 1.528(6) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C41A C42A 1.542(9) .
C42A C45A 1.509(6) .
C42A C43A 1.521(7) .
C42A C44A 1.525(6) .
C43A H43D 0.9800 .
C43A H43E 0.9800 .
C43A H43F 0.9800 .
C44A H44D 0.9800 .
C44A H44E 0.9800 .
C44A H44F 0.9800 .
C45A H45D 0.9800 .
C45A H45E 0.9800 .
C45A H45F 0.9800 .
C46 C47 1.528(3) .
C47 C50 1.523(3) .
C47 C48 1.528(3) .
C47 C49 1.537(3) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 N2 1.131(3) .
C51 C52 1.455(3) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
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
O8 Ni1 O1 C1 -92.69(18) . .
O9 Ni1 O1 C1 30.3(9) . .
O6 Ni1 O1 C1 88.54(18) . .
O9 Ni1 O1 C1 -3.91(19) 2_756 .
N1 Ni1 O1 C1 178.89(18) . .
O9 In1 O2 C1 -62.03(15) . 2_756
O7 In1 O2 C1 71.3(7) . 2_756
O5 In1 O2 C1 51.28(15) . 2_756
O4 In1 O2 C1 144.17(15) . 2_756
O3 In1 O2 C1 -156.77(15) . 2_756
C6 In1 O2 C1 173.62(15) . 2_756
O9 In1 O3 C6 -173.59(11) . .
O7 In1 O3 C6 91.25(12) . .
O5 In1 O3 C6 -2.91(18) . .
O2 In1 O3 C6 -85.64(12) . .
O4 In1 O3 C6 2.90(11) . .
O9 In1 O4 C6 4.94(18) . .
O7 In1 O4 C6 -97.83(12) . .
O5 In1 O4 C6 174.33(12) . .
O2 In1 O4 C6 86.16(12) . .
O3 In1 O4 C6 -2.91(11) . .
O9 In1 O5 C11 -11.31(15) . .
O7 In1 O5 C11 82.90(14) . .
O2 In1 O5 C11 -98.53(14) . .
O4 In1 O5 C11 173.82(14) . .
O3 In1 O5 C11 178.81(12) . .
C6 In1 O5 C11 177.11(13) . .
O8 Ni1 O6 C11 -60.2(18) . 2_756
O1 Ni1 O6 C11 -18.01(19) . 2_756
O9 Ni1 O6 C11 158.23(19) . 2_756
O9 Ni1 O6 C11 78.03(19) 2_756 2_756
N1 Ni1 O6 C11 -108.22(19) . 2_756
O9 In1 O7 C16 33.39(17) . .
O5 In1 O7 C16 -79.73(17) . .
O2 In1 O7 C16 -99.7(7) . .
O4 In1 O7 C16 -172.52(17) . .
O3 In1 O7 C16 128.49(17) . .
C6 In1 O7 C16 158.22(17) . .
O1 Ni1 O8 C16 -132.45(17) . .
O9 Ni1 O8 C16 51.26(17) . .
O6 Ni1 O8 C16 -90.3(18) . .
O9 Ni1 O8 C16 131.49(17) 2_756 .
N1 Ni1 O8 C16 -42.20(17) . .
O8 Ni1 O9 Ni1 88.27(6) . 2_756
O1 Ni1 O9 Ni1 -34.5(8) . 2_756
O6 Ni1 O9 Ni1 -92.87(6) . 2_756
O9 Ni1 O9 Ni1 0.0 2_756 2_756
N1 Ni1 O9 Ni1 176.92(7) . 2_756
O8 Ni1 O9 In1 -26.97(8) . .
O1 Ni1 O9 In1 -149.8(7) . .
O6 Ni1 O9 In1 151.89(8) . .
O9 Ni1 O9 In1 -115.24(10) 2_756 .
N1 Ni1 O9 In1 61.68(9) . .
O7 In1 O9 Ni1 2.42(8) . .
O5 In1 O9 Ni1 92.04(8) . .
O2 In1 O9 Ni1 179.37(8) . .
O4 In1 O9 Ni1 -99.49(13) . .
O3 In1 O9 Ni1 -92.75(8) . .
C6 In1 O9 Ni1 -96.57(9) . .
O7 In1 O9 Ni1 -110.05(6) . 2_756
O5 In1 O9 Ni1 -20.43(8) . 2_756
O2 In1 O9 Ni1 66.90(6) . 2_756
O4 In1 O9 Ni1 148.03(9) . 2_756
O3 In1 O9 Ni1 154.78(6) . 2_756
C6 In1 O9 Ni1 150.96(6) . 2_756
Ni1 O1 C1 O2 -13.6(3) . 2_756
Ni1 O1 C1 C2 169.21(13) . .
O1 C1 C2 C4 -43.2(2) . .
O2 C1 C2 C4 139.39(18) 2_756 .
O1 C1 C2 C3 75.4(2) . .
O2 C1 C2 C3 -102.0(2) 2_756 .
O1 C1 C2 C5 -165.56(17) . .
O2 C1 C2 C5 17.0(2) 2_756 .
In1 O4 C6 O3 5.02(18) . .
In1 O4 C6 C7A -167.7(4) . .
In1 O4 C6 C7 -174.2(3) . .
In1 O3 C6 O4 -4.98(18) . .
In1 O3 C6 C7A 167.8(4) . .
In1 O3 C6 C7 174.3(3) . .
O9 In1 C6 O4 -177.34(10) . .
O7 In1 C6 O4 83.68(11) . .
O5 In1 C6 O4 -6.69(14) . .
O2 In1 C6 O4 -92.23(11) . .
O3 In1 C6 O4 174.94(19) . .
O9 In1 C6 O3 7.72(14) . .
O7 In1 C6 O3 -91.26(11) . .
O5 In1 C6 O3 178.37(10) . .
O2 In1 C6 O3 92.82(11) . .
O4 In1 C6 O3 -174.94(19) . .
O9 In1 C6 C7A -87(2) . .
O7 In1 C6 C7A 174(2) . .
O5 In1 C6 C7A 83(2) . .
O2 In1 C6 C7A -2(2) . .
O4 In1 C6 C7A 90(2) . .
O3 In1 C6 C7A -95(2) . .
O9 In1 C6 C7 -83(3) . .
O7 In1 C6 C7 178(100) . .
O5 In1 C6 C7 88(3) . .
O2 In1 C6 C7 2(3) . .
O4 In1 C6 C7 94(3) . .
O3 In1 C6 C7 -91(3) . .
O4 C6 C7 C10 -141.1(4) . .
O3 C6 C7 C10 39.6(5) . .
C7A C6 C7 C10 135(7) . .
In1 C6 C7 C10 127(3) . .
O4 C6 C7 C8 100.0(4) . .
O3 C6 C7 C8 -79.2(4) . .
C7A C6 C7 C8 17(6) . .
In1 C6 C7 C8 9(4) . .
O4 C6 C7 C9 -13.5(6) . .
O3 C6 C7 C9 167.3(3) . .
C7A C6 C7 C9 -97(6) . .
In1 C6 C7 C9 -105(3) . .
O4 C6 C7A C9A -41.4(8) . .
O3 C6 C7A C9A 145.9(5) . .
C7 C6 C7A C9A 58(6) . .
In1 C6 C7A C9A -125.3(19) . .
O4 C6 C7A C8A 78.9(7) . .
O3 C6 C7A C8A -93.8(6) . .
C7 C6 C7A C8A 179(100) . .
In1 C6 C7A C8A -5(3) . .
O4 C6 C7A C10A -164.4(4) . .
O3 C6 C7A C10A 23.0(7) . .
C7 C6 C7A C10A -65(6) . .
In1 C6 C7A C10A 112(2) . .
In1 O5 C11 O6 2.4(3) . 2_756
In1 O5 C11 C12 -179.88(13) . .
O6 C11 C12 C15 -166.9(2) 2_756 .
O5 C11 C12 C15 15.2(3) . .
O6 C11 C12 C13 73.6(2) 2_756 .
O5 C11 C12 C13 -104.3(2) . .
O6 C11 C12 C14 -44.1(2) 2_756 .
O5 C11 C12 C14 138.04(19) . .
Ni1 O8 C16 O7 -28.8(3) . .
Ni1 O8 C16 C17 151.84(14) . .
In1 O7 C16 O8 -25.8(3) . .
In1 O7 C16 C17 153.63(13) . .
O8 C16 C17 C19 -19.0(3) . .
O7 C16 C17 C19 161.58(18) . .
O8 C16 C17 C18 101.5(2) . .
O7 C16 C17 C18 -77.9(2) . .
O8 C16 C17 C20 -139.89(19) . .
O7 C16 C17 C20 40.7(2) . .
C22 C21 N1 Ni1 -24(14) . .
O8 Ni1 N1 C21 21.2(8) . .
O1 Ni1 N1 C21 109.8(8) . .
O9 Ni1 N1 C21 -72.5(8) . .
O6 Ni1 N1 C21 -160.2(8) . .
O9 Ni1 N1 C21 -46.2(11) 2_756 .
O16 In2 O10 C31 23.8(9) . .
O18 In2 O10 C31 -62.89(14) . .
O13 In2 O10 C31 54.53(14) . .
O15 In2 O10 C31 -157.84(14) . .
O14 In2 O10 C31 143.09(14) . .
C41A In2 O10 C31 172.4(2) . .
C41 In2 O10 C31 172.7(2) . .
O17 Ni2 O11 C31 -83.8(2) . 2_767
O18 Ni2 O11 C31 28.2(8) . 2_767
N2 Ni2 O11 C31 -178.7(2) . 2_767
O18 Ni2 O11 C31 5.0(2) 2_767 2_767
O19 Ni2 O11 C31 94.4(2) . 2_767
O16 In2 O13 C36 75.75(15) . .
O18 In2 O13 C36 -17.44(17) . .
O10 In2 O13 C36 -102.37(15) . .
O15 In2 O13 C36 160.03(14) . .
O14 In2 O13 C36 161.84(15) . .
C41A In2 O13 C36 157.1(3) . .
C41 In2 O13 C36 160.0(3) . .
O16 In2 O14 C41A -81.9(6) . .
O18 In2 O14 C41A 7.1(6) . .
O13 In2 O14 C41A -171.4(6) . .
O10 In2 O14 C41A 101.4(6) . .
O15 In2 O14 C41A 7.4(6) . .
C41 In2 O14 C41A 5.3(11) . .
O16 In2 O14 C41 -87.2(6) . .
O18 In2 O14 C41 1.8(6) . .
O13 In2 O14 C41 -176.7(6) . .
O10 In2 O14 C41 96.1(6) . .
O15 In2 O14 C41 2.1(6) . .
C41A In2 O14 C41 -5.3(11) . .
O16 In2 O15 C41 84.9(6) . .
O18 In2 O15 C41 177.7(6) . .
O13 In2 O15 C41 0.0(6) . .
O10 In2 O15 C41 -95.0(6) . .
O14 In2 O15 C41 -2.1(6) . .
C41A In2 O15 C41 5.2(11) . .
O16 In2 O15 C41A 79.7(6) . .
O18 In2 O15 C41A 172.5(6) . .
O13 In2 O15 C41A -5.2(6) . .
O10 In2 O15 C41A -100.2(6) . .
O14 In2 O15 C41A -7.3(6) . .
C41 In2 O15 C41A -5.2(11) . .
O18 In2 O16 C46 28.45(19) . .
O13 In2 O16 C46 -88.73(19) . .
O10 In2 O16 C46 -58.1(9) . .
O15 In2 O16 C46 123.59(19) . .
O14 In2 O16 C46 -177.61(19) . .
C41A In2 O16 C46 153.1(3) . .
C41 In2 O16 C46 152.8(3) . .
O11 Ni2 O17 C46 -146.44(19) . .
O18 Ni2 O17 C46 37.87(19) . .
N2 Ni2 O17 C46 -54.53(19) . .
O18 Ni2 O17 C46 119.01(19) 2_767 .
O19 Ni2 O17 C46 -162.4(4) . .
O17 Ni2 O18 Ni2 88.17(6) . 2_767
O11 Ni2 O18 Ni2 -23.4(8) . 2_767
N2 Ni2 O18 Ni2 -176.55(7) . 2_767
O18 Ni2 O18 Ni2 0.0 2_767 2_767
O19 Ni2 O18 Ni2 -89.56(6) . 2_767
O17 Ni2 O18 In2 -25.05(8) . .
O11 Ni2 O18 In2 -136.6(7) . .
N2 Ni2 O18 In2 70.23(9) . .
O18 Ni2 O18 In2 -113.22(10) 2_767 .
O19 Ni2 O18 In2 157.21(8) . .
O16 In2 O18 Ni2 5.71(8) . .
O13 In2 O18 Ni2 96.74(9) . .
O10 In2 O18 Ni2 -177.98(8) . .
O15 In2 O18 Ni2 -81.90(8) . .
O14 In2 O18 Ni2 -81.63(15) . .
C41A In2 O18 Ni2 -77.4(3) . .
C41 In2 O18 Ni2 -80.6(3) . .
O16 In2 O18 Ni2 -105.03(7) . 2_767
O13 In2 O18 Ni2 -14.00(9) . 2_767
O10 In2 O18 Ni2 71.28(6) . 2_767
O15 In2 O18 Ni2 167.36(6) . 2_767
O14 In2 O18 Ni2 167.63(10) . 2_767
C41A In2 O18 Ni2 171.9(3) . 2_767
C41 In2 O18 Ni2 168.7(3) . 2_767
O17 Ni2 O19 C36 11.1(6) . 2_767
O11 Ni2 O19 C36 -4.89(17) . 2_767
O18 Ni2 O19 C36 170.88(17) . 2_767
N2 Ni2 O19 C36 -97.27(17) . 2_767
O18 Ni2 O19 C36 89.60(17) 2_767 2_767
In2 O10 C31 O11 15.7(3) . 2_767
In2 O10 C31 C32 -163.59(13) . .
O11 C31 C32 C34 125.2(2) 2_767 .
O10 C31 C32 C34 -55.5(2) . .
O11 C31 C32 C35 5.1(3) 2_767 .
O10 C31 C32 C35 -175.58(18) . .
O11 C31 C32 C33 -115.1(2) 2_767 .
O10 C31 C32 C33 64.2(2) . .
In2 O13 C36 O19 -1.3(3) . 2_767
In2 O13 C36 C37 176.70(15) . .
O19 C36 C37 C38 -147.2(2) 2_767 .
O13 C36 C37 C38 34.8(3) . .
O19 C36 C37 C40 -24.0(3) 2_767 .
O13 C36 C37 C40 158.0(2) . .
O19 C36 C37 C39 93.8(2) 2_767 .
O13 C36 C37 C39 -84.3(2) . .
C41A O15 C41 O14 81(7) . .
In2 O15 C41 O14 3.7(10) . .
C41A O15 C41 C42 -107(7) . .
In2 O15 C41 C42 175.7(8) . .
C41A O15 C41 In2 78(7) . .
C41A O14 C41 O15 -89(7) . .
In2 O14 C41 O15 -3.7(10) . .
C41A O14 C41 C42 100(7) . .
In2 O14 C41 C42 -175.5(9) . .
C41A O14 C41 In2 -85(7) . .
O16 In2 C41 O15 -93.2(5) . .
O18 In2 C41 O15 -2.7(7) . .
O13 In2 C41 O15 180.0(4) . .
O10 In2 C41 O15 88.8(5) . .
O14 In2 C41 O15 176.3(10) . .
C41A In2 C41 O15 -99(7) . .
O16 In2 C41 O14 90.5(5) . .
O18 In2 C41 O14 -179.0(3) . .
O13 In2 C41 O14 3.7(6) . .
O10 In2 C41 O14 -87.5(5) . .
O15 In2 C41 O14 -176.3(10) . .
C41A In2 C41 O14 85(7) . .
O16 In2 C41 C42 -165(7) . .
O18 In2 C41 C42 -75(7) . .
O13 In2 C41 C42 108(7) . .
O10 In2 C41 C42 17(7) . .
O15 In2 C41 C42 -72(7) . .
O14 In2 C41 C42 104(8) . .
C41A In2 C41 C42 -171(14) . .
O15 C41 C42 C44 -43.2(11) . .
O14 C41 C42 C44 128.8(8) . .
In2 C41 C42 C44 27(8) . .
O15 C41 C42 C43 75.0(10) . .
O14 C41 C42 C43 -113.1(9) . .
In2 C41 C42 C43 145(7) . .
O15 C41 C42 C45 -167.0(8) . .
O14 C41 C42 C45 5.0(12) . .
In2 C41 C42 C45 -97(7) . .
C41 O14 C41A O15 82(7) . .
In2 O14 C41A O15 -13.0(10) . .
C41 O14 C41A C42A -110(7) . .
In2 O14 C41A C42A 155.2(9) . .
C41 O14 C41A In2 95(7) . .
C41 O15 C41A O14 -89(7) . .
In2 O15 C41A O14 13.0(10) . .
C41 O15 C41A C42A 102(7) . .
In2 O15 C41A C42A -155.6(8) . .
C41 O15 C41A In2 -102(7) . .
O16 In2 C41A O14 95.2(5) . .
O18 In2 C41A O14 -176.2(3) . .
O13 In2 C41A O14 9.7(6) . .
O10 In2 C41A O14 -82.9(5) . .
O15 In2 C41A O14 -167.2(10) . .
C41 In2 C41A O14 -91(7) . .
O16 In2 C41A O15 -97.6(5) . .
O18 In2 C41A O15 -9.0(7) . .
O13 In2 C41A O15 176.8(3) . .
O10 In2 C41A O15 84.3(5) . .
O14 In2 C41A O15 167.2(10) . .
C41 In2 C41A O15 76(7) . .
O16 In2 C41A C42A -6.1(13) . .
O18 In2 C41A C42A 82.5(13) . .
O13 In2 C41A C42A -91.6(13) . .
O10 In2 C41A C42A 175.8(13) . .
O15 In2 C41A C42A 91.5(13) . .
O14 In2 C41A C42A -101.3(15) . .
C41 In2 C41A C42A 168(8) . .
O14 C41A C42A C45A 0.5(12) . .
O15 C41A C42A C45A 169.1(7) . .
In2 C41A C42A C45A 89.3(13) . .
O14 C41A C42A C43A -121.6(9) . .
O15 C41A C42A C43A 46.9(10) . .
In2 C41A C42A C43A -32.8(14) . .
O14 C41A C42A C44A 121.7(9) . .
O15 C41A C42A C44A -69.7(10) . .
In2 C41A C42A C44A -149.5(12) . .
Ni2 O17 C46 O16 -14.9(3) . .
Ni2 O17 C46 C47 167.13(14) . .
In2 O16 C46 O17 -28.7(3) . .
In2 O16 C46 C47 149.31(16) . .
O17 C46 C47 C50 -15.0(3) . .
O16 C46 C47 C50 166.9(2) . .
O17 C46 C47 C48 -137.0(2) . .
O16 C46 C47 C48 44.8(3) . .
O17 C46 C47 C49 104.1(2) . .
O16 C46 C47 C49 -74.0(2) . .
C52 C51 N2 Ni2 69(9) . .
O17 Ni2 N2 C51 149.6(8) . .
O11 Ni2 N2 C51 -124.4(8) . .
O18 Ni2 N2 C51 53.5(8) . .
O18 Ni2 N2 C51 27.0(12) 2_767 .
O19 Ni2 N2 C51 -36.6(8) . .
