#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:01:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180119 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/17/7101731.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_7101731
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 Co2 In2 N2 O18'
_chemical_formula_weight         1272.60
_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                95.802(8)
_cell_angle_beta                 102.151(3)
_cell_angle_gamma                116.952(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7366(4)
_cell_length_b                   14.6428(4)
_cell_length_c                   16.7555(7)
_cell_measurement_reflns_used    20282
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8244
_cell_measurement_theta_min      2.6350
_cell_volume                     2861.24(17)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29381
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.7630
_exptl_absorpt_correction_T_min  0.6420
_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            Red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         17067
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0266
_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)+(0.0406P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                13602
_reflns_number_total             17067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613877b.txt
_cod_data_source_block           e:\ccdbackup\orepw478\orepw478profc
_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               7101731
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 0.477999(10) 0.861536(9) 0.133117(7) 0.01193(3) Uani 1 1 d . A .
Co1 Co 0.634400(19) 1.081435(18) 0.040865(14) 0.01235(5) Uani 1 1 d . . .
O1 O 0.49201(10) 0.98946(10) 0.07868(8) 0.0123(2) Uani 1 1 d . . .
O2 O 0.63717(11) 0.87566(11) 0.12591(8) 0.0201(3) Uani 1 1 d . . .
O3 O 0.67267(11) 0.96261(11) 0.02393(8) 0.0198(3) Uani 1 1 d . . .
O4 O 0.48792(11) 0.78928(10) 0.24238(8) 0.0169(2) Uani 1 1 d . A .
O5 O 0.54765(11) 0.95855(10) 0.26347(8) 0.0187(3) Uani 1 1 d . A .
O6 O 0.76285(11) 1.17499(10) -0.00512(8) 0.0208(3) Uani 1 1 d . . .
O7 O 0.31111(10) 0.83047(10) 0.13885(8) 0.0187(3) Uani 1 1 d . . .
O8 O 0.39760(12) 0.71305(11) 0.04631(8) 0.0238(3) Uani 1 1 d . . .
O9 O 0.59448(12) 1.20356(10) 0.05777(9) 0.0249(3) Uani 1 1 d . . .
C1 C 0.68802(14) 0.90622(14) 0.07054(11) 0.0148(3) Uani 1 1 d . . .
C2 C 0.77264(15) 0.86810(15) 0.06085(11) 0.0169(3) Uani 1 1 d . . .
C3 C 0.70167(18) 0.75447(16) 0.01016(14) 0.0270(4) Uani 1 1 d . . .
H3A H 0.6590 0.7526 -0.0454 0.040 Uiso 1 1 calc R . .
H3B H 0.6482 0.7123 0.0393 0.040 Uiso 1 1 calc R . .
H3C H 0.7523 0.7256 0.0040 0.040 Uiso 1 1 calc R . .
C4 C 0.83985(17) 0.87119(18) 0.14716(12) 0.0253(4) Uani 1 1 d . . .
H4A H 0.8935 0.8461 0.1408 0.038 Uiso 1 1 calc R . .
H4B H 0.7870 0.8259 0.1753 0.038 Uiso 1 1 calc R . .
H4C H 0.8821 0.9435 0.1807 0.038 Uiso 1 1 calc R . .
C5 C 0.85445(17) 0.93619(17) 0.01591(13) 0.0252(4) Uani 1 1 d . . .
H5A H 0.8109 0.9358 -0.0387 0.038 Uiso 1 1 calc R . .
H5B H 0.9052 0.9082 0.0077 0.038 Uiso 1 1 calc R . .
H5C H 0.9000 1.0084 0.0497 0.038 Uiso 1 1 calc R . .
C6 C 0.52624(14) 0.87665(14) 0.29235(11) 0.0154(3) Uani 1 1 d D . .
C7 C 0.5405(3) 0.8829(3) 0.3855(4) 0.0232(3) Uani 0.830(3) 1 d PDU A 1
C8 C 0.5483(2) 0.7881(2) 0.41125(14) 0.0263(4) Uani 0.830(3) 1 d PDU A 1
H8A H 0.4775 0.7233 0.3812 0.039 Uiso 0.830(3) 1 calc PR A 1
H8B H 0.5594 0.7952 0.4717 0.039 Uiso 0.830(3) 1 calc PR A 1
H8C H 0.6128 0.7854 0.3973 0.039 Uiso 0.830(3) 1 calc PR A 1
C9 C 0.4330(2) 0.8798(2) 0.40037(16) 0.0292(4) Uani 0.830(3) 1 d PDU A 1
H9A H 0.4282 0.9411 0.3858 0.044 Uiso 0.830(3) 1 calc PR A 1
H9B H 0.4364 0.8811 0.4595 0.044 Uiso 0.830(3) 1 calc PR A 1
H9C H 0.3656 0.8153 0.3653 0.044 Uiso 0.830(3) 1 calc PR A 1
C10 C 0.6459(3) 0.9840(2) 0.43485(16) 0.0359(6) Uani 0.830(3) 1 d PDU A 1
H10A H 0.7129 0.9860 0.4217 0.054 Uiso 0.830(3) 1 calc PR A 1
H10B H 0.6550 0.9879 0.4949 0.054 Uiso 0.830(3) 1 calc PR A 1
H10C H 0.6381 1.0439 0.4200 0.054 Uiso 0.830(3) 1 calc PR A 1
C7A C 0.5468(13) 0.8857(12) 0.385(2) 0.0255(6) Uani 0.170(3) 1 d PDU A 2
C8A C 0.6248(10) 0.8384(9) 0.4114(6) 0.0269(7) Uani 0.170(3) 1 d PDU A 2
H8A1 H 0.5926 0.7688 0.3749 0.040 Uiso 0.170(3) 1 calc PR A 2
H8A2 H 0.6307 0.8318 0.4696 0.040 Uiso 0.170(3) 1 calc PR A 2
H8A3 H 0.7008 0.8844 0.4065 0.040 Uiso 0.170(3) 1 calc PR A 2
C9A C 0.4359(9) 0.8267(10) 0.4036(7) 0.0289(8) Uani 0.170(3) 1 d PDU A 2
H9A1 H 0.3794 0.8421 0.3707 0.043 Uiso 0.170(3) 1 calc PR A 2
H9A2 H 0.4460 0.8482 0.4634 0.043 Uiso 0.170(3) 1 calc PR A 2
H9A3 H 0.4093 0.7511 0.3889 0.043 Uiso 0.170(3) 1 calc PR A 2
C10A C 0.6061(11) 1.0018(8) 0.4312(7) 0.0256(8) Uani 0.170(3) 1 d PDU A 2
H10D H 0.6802 1.0399 0.4206 0.038 Uiso 0.170(3) 1 calc PR A 2
H10E H 0.6174 1.0066 0.4915 0.038 Uiso 0.170(3) 1 calc PR A 2
H10F H 0.5584 1.0329 0.4108 0.038 Uiso 0.170(3) 1 calc PR A 2
C11 C 0.77139(14) 1.19337(13) -0.07519(11) 0.0138(3) Uani 1 1 d . . .
C12 C 0.89236(14) 1.25536(13) -0.08369(11) 0.0151(3) Uani 1 1 d . . .
C13 C 0.96863(16) 1.21593(16) -0.03785(13) 0.0251(4) Uani 1 1 d . . .
H13A H 0.9404 1.1425 -0.0647 0.038 Uiso 1 1 calc R . .
H13B H 0.9678 1.2210 0.0207 0.038 Uiso 1 1 calc R . .
H13C H 1.0468 1.2590 -0.0401 0.038 Uiso 1 1 calc R . .
C14 C 0.93697(17) 1.37017(15) -0.04174(13) 0.0251(4) Uani 1 1 d . . .
H14A H 1.0134 1.4136 -0.0471 0.038 Uiso 1 1 calc R . .
H14B H 0.9407 1.3759 0.0177 0.038 Uiso 1 1 calc R . .
H14C H 0.8855 1.3945 -0.0690 0.038 Uiso 1 1 calc R . .
C15 C 0.89136(17) 1.24734(16) -0.17507(12) 0.0244(4) Uani 1 1 d . . .
H15A H 0.8643 1.1741 -0.2017 0.037 Uiso 1 1 calc R . .
H15B H 0.9687 1.2916 -0.1784 0.037 Uiso 1 1 calc R . .
H15C H 0.8404 1.2712 -0.2040 0.037 Uiso 1 1 calc R . .
C16 C 0.38013(15) 0.71431(14) -0.03109(11) 0.0168(3) Uani 1 1 d . . .
C17 C 0.32252(16) 0.60921(14) -0.09430(11) 0.0185(3) Uani 1 1 d . . .
C18 C 0.38523(19) 0.61799(18) -0.16051(15) 0.0340(5) Uani 1 1 d . . .
H18A H 0.3935 0.6789 -0.1840 0.051 Uiso 1 1 calc R . .
H18B H 0.3417 0.5539 -0.2053 0.051 Uiso 1 1 calc R . .
H18C H 0.4609 0.6268 -0.1348 0.051 Uiso 1 1 calc R . .
C19 C 0.20172(18) 0.58661(18) -0.13669(15) 0.0332(5) Uani 1 1 d . . .
H19A H 0.2051 0.6421 -0.1661 0.050 Uiso 1 1 calc R . .
H19B H 0.1618 0.5847 -0.0943 0.050 Uiso 1 1 calc R . .
H19C H 0.1606 0.5186 -0.1770 0.050 Uiso 1 1 calc R . .
C20 C 0.3165(3) 0.52019(18) -0.05214(16) 0.0442(6) Uani 1 1 d . . .
H20A H 0.2755 0.4536 -0.0942 0.066 Uiso 1 1 calc R . .
H20B H 0.2762 0.5158 -0.0096 0.066 Uiso 1 1 calc R . .
H20C H 0.3940 0.5339 -0.0254 0.066 Uiso 1 1 calc R . .
N1 N 0.74701(13) 1.13704(13) 0.16503(10) 0.0212(3) Uani 1 1 d . . .
C21 C 0.80440(16) 1.14767(15) 0.22840(12) 0.0216(4) Uani 1 1 d . . .
C22 C 0.8794(2) 1.1608(2) 0.30969(14) 0.0350(5) Uani 1 1 d . . .
H22A H 0.8823 1.0955 0.3127 0.052 Uiso 1 1 calc R . .
H22B H 0.8501 1.1774 0.3543 0.052 Uiso 1 1 calc R . .
H22C H 0.9563 1.2183 0.3166 0.052 Uiso 1 1 calc R . .
In2 In 0.754800(10) 0.673278(10) 0.536558(8) 0.01629(3) Uani 1 1 d . B .
Co2 Co 0.479113(19) 0.454512(18) 0.403257(14) 0.01407(5) Uani 1 1 d . . .
O10 O 0.57358(11) 0.59603(10) 0.49055(8) 0.0151(2) Uani 1 1 d . . .
O11 O 0.59680(11) 0.40569(10) 0.42841(8) 0.0211(3) Uani 1 1 d . . .
O12 O 0.76955(11) 0.54867(11) 0.47286(9) 0.0252(3) Uani 1 1 d . . .
O13 O 0.92879(11) 0.77840(11) 0.52576(8) 0.0222(3) Uani 1 1 d . B .
O14 O 0.77776(11) 0.74500(11) 0.42630(8) 0.0215(3) Uani 1 1 d . B .
O15 O 0.83428(12) 0.65403(11) 0.65304(9) 0.0262(3) Uani 1 1 d . . .
O16 O 0.33672(11) 0.48501(11) 0.37360(8) 0.0216(3) Uani 1 1 d . . .
O17 O 0.74454(11) 0.79776(10) 0.60797(8) 0.0219(3) Uani 1 1 d . . .
O18 O 0.36974(11) 0.30994(10) 0.32625(8) 0.0208(3) Uani 1 1 d . . .
C30 C 0.70306(16) 0.45020(15) 0.44750(12) 0.0199(4) Uani 1 1 d . . .
C31 C 0.76121(17) 0.38287(16) 0.44347(14) 0.0273(4) Uani 1 1 d . . .
C32 C 0.6753(2) 0.27042(18) 0.3940(2) 0.0457(7) Uani 1 1 d . . .
H32A H 0.6475 0.2709 0.3352 0.069 Uiso 1 1 calc R . .
H32B H 0.6109 0.2416 0.4176 0.069 Uiso 1 1 calc R . .
H32C H 0.7124 0.2268 0.3974 0.069 Uiso 1 1 calc R . .
C33 C 0.8100(2) 0.3823(2) 0.53449(18) 0.0489(7) Uani 1 1 d . . .
H33A H 0.8505 0.3417 0.5357 0.073 Uiso 1 1 calc R . .
H33B H 0.7477 0.3502 0.5597 0.073 Uiso 1 1 calc R . .
H33C H 0.8631 0.4547 0.5663 0.073 Uiso 1 1 calc R . .
C34 C 0.8568(2) 0.4319(2) 0.40279(17) 0.0375(5) Uani 1 1 d . . .
H34A H 0.8247 0.4338 0.3453 0.056 Uiso 1 1 calc R . .
H34B H 0.8953 0.3897 0.4018 0.056 Uiso 1 1 calc R . .
H34C H 0.9118 0.5036 0.4351 0.056 Uiso 1 1 calc R . .
C35 C 0.88428(17) 0.78343(18) 0.45375(13) 0.0279(4) Uani 1 1 d DU . .
C36 C 0.9595(4) 0.8577(4) 0.4058(3) 0.0309(5) Uani 0.496(3) 1 d PDU B 1
C37 C 0.9442(4) 0.7809(4) 0.3301(3) 0.0353(6) Uani 0.496(3) 1 d PDU B 1
H37A H 0.8640 0.7438 0.2963 0.053 Uiso 0.496(3) 1 calc PR B 1
H37B H 0.9663 0.7300 0.3487 0.053 Uiso 0.496(3) 1 calc PR B 1
H37C H 0.9922 0.8195 0.2962 0.053 Uiso 0.496(3) 1 calc PR B 1
C38 C 1.0854(4) 0.9171(4) 0.4579(3) 0.0402(8) Uani 0.496(3) 1 d PDU B 1
H38A H 1.1317 0.9614 0.4256 0.060 Uiso 0.496(3) 1 calc PR B 1
H38B H 1.1109 0.8664 0.4717 0.060 Uiso 0.496(3) 1 calc PR B 1
H38C H 1.0941 0.9613 0.5098 0.060 Uiso 0.496(3) 1 calc PR B 1
C39 C 0.9198(4) 0.9341(4) 0.3789(3) 0.0326(6) Uani 0.496(3) 1 d PDU B 1
H39A H 0.9235 0.9785 0.4286 0.049 Uiso 0.496(3) 1 calc PR B 1
H39B H 0.8410 0.8947 0.3426 0.049 Uiso 0.496(3) 1 calc PR B 1
H39C H 0.9691 0.9783 0.3482 0.049 Uiso 0.496(3) 1 calc PR B 1
C36A C 0.9521(4) 0.8059(4) 0.3882(3) 0.0319(5) Uani 0.504(3) 1 d PDU B 2
C37A C 0.8898(4) 0.7157(4) 0.3114(3) 0.0372(7) Uani 0.504(3) 1 d PDU B 2
H37D H 0.9317 0.7324 0.2695 0.056 Uiso 0.504(3) 1 calc PR B 2
H37E H 0.8129 0.7052 0.2877 0.056 Uiso 0.504(3) 1 calc PR B 2
H37F H 0.8846 0.6514 0.3272 0.056 Uiso 0.504(3) 1 calc PR B 2
C38A C 1.0725(4) 0.8253(4) 0.4261(3) 0.0402(7) Uani 0.504(3) 1 d PDU B 2
H38D H 1.0706 0.7580 0.4286 0.060 Uiso 0.504(3) 1 calc PR B 2
H38E H 1.1037 0.8698 0.4828 0.060 Uiso 0.504(3) 1 calc PR B 2
H38F H 1.1207 0.8607 0.3913 0.060 Uiso 0.504(3) 1 calc PR B 2
C39A C 0.9551(4) 0.9044(4) 0.3636(3) 0.0377(6) Uani 0.504(3) 1 d PDU B 2
H39D H 0.9926 0.9205 0.3192 0.057 Uiso 0.504(3) 1 calc PR B 2
H39E H 0.9976 0.9636 0.4125 0.057 Uiso 0.504(3) 1 calc PR B 2
H39F H 0.8770 0.8922 0.3432 0.057 Uiso 0.504(3) 1 calc PR B 2
C40 C 0.23604(16) 0.42654(16) 0.32735(12) 0.0216(4) Uani 1 1 d . . .
C41 C 0.19480(16) 0.44830(16) 0.24310(12) 0.0248(4) Uani 1 1 d . . .
C42 C 0.2660(2) 0.56446(17) 0.24247(14) 0.0342(5) Uani 1 1 d . . .
H42A H 0.2536 0.6079 0.2832 0.051 Uiso 1 1 calc R . .
H42B H 0.2429 0.5754 0.1864 0.051 Uiso 1 1 calc R . .
H42C H 0.3470 0.5843 0.2574 0.051 Uiso 1 1 calc R . .
C43 C 0.0693(2) 0.4174(2) 0.22352(16) 0.0462(7) Uani 1 1 d . . .
H43A H 0.0240 0.3418 0.2197 0.069 Uiso 1 1 calc R . .
H43B H 0.0451 0.4337 0.1701 0.069 Uiso 1 1 calc R . .
H43C H 0.0578 0.4567 0.2682 0.069 Uiso 1 1 calc R . .
C44 C 0.2124(2) 0.38037(19) 0.17783(13) 0.0382(6) Uani 1 1 d . . .
H44A H 0.2931 0.3994 0.1918 0.057 Uiso 1 1 calc R . .
H44B H 0.1888 0.3923 0.1222 0.057 Uiso 1 1 calc R . .
H44C H 0.1664 0.3060 0.1777 0.057 Uiso 1 1 calc R . .
C45 C 0.69343(15) 0.77989(14) 0.66468(11) 0.0182(3) Uani 1 1 d . . .
C46 C 0.71438(17) 0.87555(15) 0.72592(11) 0.0221(4) Uani 1 1 d . . .
C47 C 0.6829(2) 0.94543(17) 0.67620(14) 0.0360(5) Uani 1 1 d . . .
H47A H 0.7332 0.9712 0.6405 0.054 Uiso 1 1 calc R . .
H47B H 0.6920 1.0053 0.7151 0.054 Uiso 1 1 calc R . .
H47C H 0.6035 0.9045 0.6412 0.054 Uiso 1 1 calc R . .
C48 C 0.84162(18) 0.93472(18) 0.77454(13) 0.0321(5) Uani 1 1 d . . .
H48A H 0.8612 0.8881 0.8040 0.048 Uiso 1 1 calc R . .
H48B H 0.8578 0.9964 0.8153 0.048 Uiso 1 1 calc R . .
H48C H 0.8871 0.9574 0.7354 0.048 Uiso 1 1 calc R . .
C49 C 0.64202(19) 0.84321(17) 0.78612(13) 0.0299(5) Uani 1 1 d . . .
H49A H 0.5610 0.8068 0.7544 0.045 Uiso 1 1 calc R . .
H49B H 0.6593 0.9060 0.8261 0.045 Uiso 1 1 calc R . .
H49C H 0.6592 0.7961 0.8165 0.045 Uiso 1 1 calc R . .
N2 N 0.52876(14) 0.52540(12) 0.30550(10) 0.0205(3) Uani 1 1 d . . .
C50 C 0.54879(18) 0.57302(16) 0.25622(13) 0.0242(4) Uani 1 1 d . . .
C51 C 0.5705(3) 0.6324(2) 0.19171(18) 0.0474(7) Uani 1 1 d . . .
H51A H 0.6110 0.6106 0.1592 0.071 Uiso 1 1 calc R . .
H51B H 0.6173 0.7076 0.2179 0.071 Uiso 1 1 calc R . .
H51C H 0.4979 0.6191 0.1544 0.071 Uiso 1 1 calc R . .
H90 H 0.4798(19) 1.0228(18) 0.1028(14) 0.019(6) Uiso 1 1 d . . .
H91 H 0.552(2) 0.633(2) 0.4800(18) 0.046(9) 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'
Co Co 0.3494 0.9721 '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
O1 In1 O2 96.23(5) . .
O1 In1 O8 114.99(5) . .
O2 In1 O8 87.30(5) . .
O1 In1 O7 88.73(5) . .
O2 In1 O7 174.21(5) . .
O8 In1 O7 87.90(5) . .
O1 In1 O4 152.15(5) . .
O2 In1 O4 89.96(5) . .
O8 In1 O4 92.35(5) . .
O7 In1 O4 87.01(5) . .
O1 In1 O5 93.30(5) . .
O2 In1 O5 94.65(5) . .
O8 In1 O5 151.31(5) . .
O7 In1 O5 88.03(5) . .
O4 In1 O5 59.08(5) . .
O1 In1 C6 122.73(5) . .
O2 In1 C6 93.91(5) . .
O8 In1 C6 121.69(5) . .
O7 In1 C6 85.88(5) . .
O4 In1 C6 29.49(5) . .
O5 In1 C6 29.64(5) . .
O3 Co1 O6 91.07(5) . .
O3 Co1 O1 92.70(5) . .
O6 Co1 O1 173.92(5) . .
O3 Co1 O9 179.75(6) . .
O6 Co1 O9 88.93(5) . .
O1 Co1 O9 87.28(5) . .
O3 Co1 N1 88.90(6) . .
O6 Co1 N1 91.53(6) . .
O1 Co1 N1 93.31(5) . .
O9 Co1 N1 91.35(6) . .
O3 Co1 O1 89.01(5) . 2_675
O6 Co1 O1 94.92(5) . 2_675
O1 Co1 O1 80.38(5) . 2_675
O9 Co1 O1 90.73(6) . 2_675
N1 Co1 O1 173.25(5) . 2_675
Co1 O1 In1 122.13(6) . .
Co1 O1 Co1 99.62(5) . 2_675
In1 O1 Co1 104.64(5) . 2_675
Co1 O1 H90 108.7(19) . .
In1 O1 H90 111.1(19) . .
Co1 O1 H90 109.5(19) 2_675 .
C1 O2 In1 128.56(11) . .
C1 O3 Co1 132.71(12) . .
C6 O4 In1 91.03(10) . .
C6 O5 In1 90.29(10) . .
C11 O6 Co1 135.86(12) . .
C11 O7 In1 123.95(11) 2_675 .
C16 O8 In1 116.81(12) . .
C16 O9 Co1 133.86(12) 2_675 .
O3 C1 O2 125.15(16) . .
O3 C1 C2 118.65(15) . .
O2 C1 C2 116.19(15) . .
C5 C2 C4 109.73(15) . .
C5 C2 C3 110.69(16) . .
C4 C2 C3 109.49(16) . .
C5 C2 C1 110.83(14) . .
C4 C2 C1 109.58(15) . .
C3 C2 C1 106.47(15) . .
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 119.40(15) . .
O4 C6 C7A 121.4(6) . .
O5 C6 C7A 119.2(6) . .
O4 C6 C7 120.44(19) . .
O5 C6 C7 120.1(2) . .
C7A C6 C7 2.9(7) . .
O4 C6 In1 59.48(8) . .
O5 C6 In1 60.07(9) . .
C7A C6 In1 176.0(6) . .
C7 C6 In1 173.30(17) . .
C10 C7 C6 109.6(3) . .
C10 C7 C9 111.0(3) . .
C6 C7 C9 106.0(3) . .
C10 C7 C8 110.3(4) . .
C6 C7 C8 111.3(3) . .
C9 C7 C8 108.6(3) . .
C9A C7A C6 109.5(14) . .
C9A C7A C8A 111.2(14) . .
C6 C7A C8A 106.3(13) . .
C9A C7A C10A 109.6(14) . .
C6 C7A C10A 110.2(14) . .
C8A C7A C10A 110.0(14) . .
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 O7 125.45(16) . 2_675
O6 C11 C12 117.34(15) . .
O7 C11 C12 117.12(15) 2_675 .
C15 C12 C13 110.49(16) . .
C15 C12 C14 109.36(15) . .
C13 C12 C14 109.30(16) . .
C15 C12 C11 111.50(14) . .
C13 C12 C11 109.85(14) . .
C14 C12 C11 106.24(14) . .
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 . .
O9 C16 O8 123.50(17) 2_675 .
O9 C16 C17 118.71(16) 2_675 .
O8 C16 C17 117.78(16) . .
C20 C17 C18 110.48(19) . .
C20 C17 C19 109.15(19) . .
C18 C17 C19 108.70(17) . .
C20 C17 C16 111.92(16) . .
C18 C17 C16 109.88(16) . .
C19 C17 C16 106.58(15) . .
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 . .
C21 N1 Co1 166.74(17) . .
N1 C21 C22 179.2(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 . .
O10 In2 O12 94.59(5) . .
O10 In2 O15 119.77(5) . .
O12 In2 O15 89.08(6) . .
O10 In2 O17 87.07(5) . .
O12 In2 O17 176.53(5) . .
O15 In2 O17 87.45(6) . .
O10 In2 O14 93.01(5) . .
O12 In2 O14 87.51(5) . .
O15 In2 O14 147.22(5) . .
O17 In2 O14 95.45(5) . .
O10 In2 O13 151.63(5) . .
O12 In2 O13 85.42(5) . .
O15 In2 O13 88.60(5) . .
O17 In2 O13 94.56(5) . .
O14 In2 O13 58.63(5) . .
O10 In2 C35 122.34(6) . .
O12 In2 C35 83.72(6) . .
O15 In2 C35 117.83(6) . .
O17 In2 C35 97.97(6) . .
O14 In2 C35 29.41(6) . .
O13 In2 C35 29.37(6) . .
O11 Co2 O18 87.58(5) . .
O11 Co2 O10 96.30(5) . .
O18 Co2 O10 172.05(5) . .
O11 Co2 N2 97.22(6) . .
O18 Co2 N2 93.96(6) . .
O10 Co2 N2 92.43(6) . .
O11 Co2 O10 89.53(5) . 2_666
O18 Co2 O10 92.50(5) . 2_666
O10 Co2 O10 80.63(5) . 2_666
N2 Co2 O10 170.84(6) . 2_666
O11 Co2 O16 172.44(5) . .
O18 Co2 O16 85.78(5) . .
O10 Co2 O16 89.86(5) . .
N2 Co2 O16 86.86(6) . .
O10 Co2 O16 87.14(5) 2_666 .
Co2 O10 In2 122.95(7) . .
Co2 O10 Co2 99.37(5) . 2_666
In2 O10 Co2 102.99(5) . 2_666
Co2 O10 H91 110(2) . .
In2 O10 H91 112(2) . .
Co2 O10 H91 107(2) 2_666 .
C30 O11 Co2 134.66(12) . .
C30 O12 In2 133.27(13) . .
C35 O13 In2 89.79(11) . .
C35 O14 In2 90.42(11) . .
C40 O15 In2 110.33(12) 2_666 .
C40 O16 Co2 130.03(13) . .
C45 O17 In2 120.23(12) . .
C45 O18 Co2 136.06(12) 2_666 .
O11 C30 O12 125.44(18) . .
O11 C30 C31 118.88(17) . .
O12 C30 C31 115.65(17) . .
C34 C31 C30 109.68(17) . .
C34 C31 C32 109.9(2) . .
C30 C31 C32 110.88(17) . .
C34 C31 C33 110.4(2) . .
C30 C31 C33 106.05(19) . .
C32 C31 C33 109.9(2) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O13 C35 O14 120.52(17) . .
O13 C35 C36 120.2(2) . .
O14 C35 C36 117.9(2) . .
O13 C35 C36A 120.2(2) . .
O14 C35 C36A 116.9(2) . .
C36 C35 C36A 27.5(2) . .
O13 C35 In2 60.83(10) . .
O14 C35 In2 60.17(10) . .
C36 C35 In2 174.8(2) . .
C36A C35 In2 157.3(2) . .
C37 C36 C39 110.7(4) . .
C37 C36 C38 109.4(4) . .
C39 C36 C38 110.7(4) . .
C37 C36 C35 102.2(4) . .
C39 C36 C35 112.6(3) . .
C38 C36 C35 110.9(3) . .
C37A C36A C38A 110.9(4) . .
C37A C36A C39A 109.0(4) . .
C38A C36A C39A 110.5(4) . .
C37A C36A C35 110.3(3) . .
C38A C36A C35 110.9(3) . .
C39A C36A C35 105.1(4) . .
C36A C37A H37D 109.5 . .
C36A C37A H37E 109.5 . .
H37D C37A H37E 109.5 . .
C36A C37A H37F 109.5 . .
H37D C37A H37F 109.5 . .
H37E C37A H37F 109.5 . .
C36A C38A H38D 109.5 . .
C36A C38A H38E 109.5 . .
H38D C38A H38E 109.5 . .
C36A C38A H38F 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
C36A C39A H39D 109.5 . .
C36A C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
C36A C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
O16 C40 O15 122.15(17) . 2_666
O16 C40 C41 120.74(17) . .
O15 C40 C41 117.08(16) 2_666 .
C43 C41 C40 110.76(17) . .
C43 C41 C42 110.16(19) . .
C40 C41 C42 110.79(16) . .
C43 C41 C44 110.02(19) . .
C40 C41 C44 105.72(17) . .
C42 C41 C44 109.30(18) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O18 C45 O17 124.40(18) 2_666 .
O18 C45 C46 118.89(16) 2_666 .
O17 C45 C46 116.70(16) . .
C45 C46 C49 111.19(16) . .
C45 C46 C47 108.77(15) . .
C49 C46 C47 108.83(19) . .
C45 C46 C48 107.38(17) . .
C49 C46 C48 110.28(16) . .
C47 C46 C48 110.38(18) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C46 C49 H49A 109.5 . .
C46 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C46 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C50 N2 Co2 169.48(16) . .
N2 C50 C51 178.1(3) . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.1143(12) .
In1 O2 2.1317(12) .
In1 O8 2.1378(14) .
In1 O7 2.1512(12) .
In1 O4 2.2152(12) .
In1 O5 2.2282(13) .
In1 C6 2.5710(17) .
Co1 O3 2.0436(13) .
Co1 O6 2.0441(12) .
Co1 O1 2.0850(12) .
Co1 O9 2.1049(13) .
Co1 N1 2.1320(16) .
Co1 O1 2.1415(12) 2_675
O1 Co1 2.1415(12) 2_675
O1 H90 0.70(2) .
O2 C1 1.274(2) .
O3 C1 1.247(2) .
O4 C6 1.266(2) .
O5 C6 1.271(2) .
O6 C11 1.248(2) .
O7 C11 1.265(2) 2_675
O8 C16 1.272(2) .
O9 C16 1.250(2) 2_675
C1 C2 1.529(2) .
C2 C5 1.522(2) .
C2 C4 1.527(3) .
C2 C3 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 1.50(3) .
C6 C7 1.519(7) .
C7 C10 1.509(5) .
C7 C9 1.530(4) .
C7 C8 1.536(5) .
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 1.491(15) .
C7A C8A 1.535(15) .
C7A C10A 1.537(15) .
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 O7 1.265(2) 2_675
C11 C12 1.538(2) .
C12 C15 1.520(3) .
C12 C13 1.523(3) .
C12 C14 1.530(2) .
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 O9 1.250(2) 2_675
C16 C17 1.526(2) .
C17 C20 1.523(3) .
C17 C18 1.523(3) .
C17 C19 1.525(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 .
N1 C21 1.130(2) .
C21 C22 1.460(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
In2 O10 2.1293(13) .
In2 O12 2.1313(14) .
In2 O15 2.1386(13) .
In2 O17 2.1534(14) .
In2 O14 2.2254(13) .
In2 O13 2.2401(13) .
In2 C35 2.5653(19) .
Co2 O11 2.0307(13) .
Co2 O18 2.0377(13) .
Co2 O10 2.0659(13) .
Co2 N2 2.0971(16) .
Co2 O10 2.1354(12) 2_666
Co2 O16 2.1679(13) .
O10 Co2 2.1354(12) 2_666
O10 H91 0.74(3) .
O11 C30 1.248(2) .
O12 C30 1.270(2) .
O13 C35 1.258(2) .
O14 C35 1.260(2) .
O15 C40 1.270(2) 2_666
O16 C40 1.260(2) .
O17 C45 1.276(2) .
O18 C45 1.252(2) 2_666
C30 C31 1.529(3) .
C31 C34 1.525(3) .
C31 C32 1.530(3) .
C31 C33 1.534(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
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 C36 1.550(5) .
C35 C36A 1.552(5) .
C36 C37 1.518(6) .
C36 C39 1.518(6) .
C36 C38 1.535(6) .
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 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C36A C37A 1.518(6) .
C36A C38A 1.520(6) .
C36A C39A 1.525(6) .
C37A H37D 0.9800 .
C37A H37E 0.9800 .
C37A H37F 0.9800 .
C38A H38D 0.9800 .
C38A H38E 0.9800 .
C38A H38F 0.9800 .
C39A H39D 0.9800 .
C39A H39E 0.9800 .
C39A H39F 0.9800 .
C40 O15 1.270(2) 2_666
C40 C41 1.527(3) .
C41 C43 1.520(3) .
C41 C42 1.533(3) .
C41 C44 1.534(3) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
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 O18 1.252(2) 2_666
C45 C46 1.522(3) .
C46 C49 1.524(3) .
C46 C47 1.533(3) .
C46 C48 1.534(3) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
N2 C50 1.132(2) .
C50 C51 1.450(3) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 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
O3 Co1 O1 In1 25.61(7) . .
O6 Co1 O1 In1 153.8(5) . .
O9 Co1 O1 In1 -154.64(8) . .
N1 Co1 O1 In1 -63.44(8) . .
O1 Co1 O1 In1 114.15(9) 2_675 .
O3 Co1 O1 Co1 -88.54(6) . 2_675
O6 Co1 O1 Co1 39.7(5) . 2_675
O9 Co1 O1 Co1 91.21(6) . 2_675
N1 Co1 O1 Co1 -177.59(6) . 2_675
O1 Co1 O1 Co1 0.0 2_675 2_675
O2 In1 O1 Co1 -0.98(8) . .
O8 In1 O1 Co1 -90.90(8) . .
O7 In1 O1 Co1 -177.98(7) . .
O4 In1 O1 Co1 100.86(11) . .
O5 In1 O1 Co1 94.07(7) . .
C6 In1 O1 Co1 97.74(8) . .
O2 In1 O1 Co1 110.61(6) . 2_675
O8 In1 O1 Co1 20.69(7) . 2_675
O7 In1 O1 Co1 -66.39(6) . 2_675
O4 In1 O1 Co1 -147.55(8) . 2_675
O5 In1 O1 Co1 -154.34(6) . 2_675
C6 In1 O1 Co1 -150.67(5) . 2_675
O1 In1 O2 C1 -32.89(16) . .
O8 In1 O2 C1 81.96(15) . .
O7 In1 O2 C1 115.9(5) . .
O4 In1 O2 C1 174.31(15) . .
O5 In1 O2 C1 -126.73(15) . .
C6 In1 O2 C1 -156.44(15) . .
O6 Co1 O3 C1 130.97(16) . .
O1 Co1 O3 C1 -53.81(16) . .
O9 Co1 O3 C1 -139(14) . .
N1 Co1 O3 C1 39.45(17) . .
O1 Co1 O3 C1 -134.13(16) 2_675 .
O1 In1 O4 C6 -5.33(16) . .
O2 In1 O4 C6 98.03(10) . .
O8 In1 O4 C6 -174.68(10) . .
O7 In1 O4 C6 -86.91(10) . .
O5 In1 O4 C6 2.58(9) . .
O1 In1 O5 C6 173.74(10) . .
O2 In1 O5 C6 -89.73(10) . .
O8 In1 O5 C6 3.14(16) . .
O7 In1 O5 C6 85.12(10) . .
O4 In1 O5 C6 -2.57(9) . .
O3 Co1 O6 C11 92.35(18) . .
O1 Co1 O6 C11 -35.9(6) . .
O9 Co1 O6 C11 -87.40(18) . .
N1 Co1 O6 C11 -178.72(18) . .
O1 Co1 O6 C11 3.25(18) 2_675 .
O1 In1 O7 C11 61.59(14) . 2_675
O2 In1 O7 C11 -87.4(5) . 2_675
O8 In1 O7 C11 -53.48(14) . 2_675
O4 In1 O7 C11 -145.94(14) . 2_675
O5 In1 O7 C11 154.93(14) . 2_675
C6 In1 O7 C11 -175.47(14) . 2_675
O1 In1 O8 C16 10.37(14) . .
O2 In1 O8 C16 -85.25(13) . .
O7 In1 O8 C16 97.99(13) . .
O4 In1 O8 C16 -175.09(13) . .
O5 In1 O8 C16 -179.99(11) . .
C6 In1 O8 C16 -178.17(12) . .
O3 Co1 O9 C16 -74(14) . 2_675
O6 Co1 O9 C16 15.54(18) . 2_675
O1 Co1 O9 C16 -159.70(18) . 2_675
N1 Co1 O9 C16 107.05(18) . 2_675
O1 Co1 O9 C16 -79.37(18) 2_675 2_675
Co1 O3 C1 O2 33.3(3) . .
Co1 O3 C1 C2 -147.77(13) . .
In1 O2 C1 O3 22.7(3) . .
In1 O2 C1 C2 -156.27(12) . .
O3 C1 C2 C5 19.7(2) . .
O2 C1 C2 C5 -161.26(16) . .
O3 C1 C2 C4 140.95(17) . .
O2 C1 C2 C4 -40.0(2) . .
O3 C1 C2 C3 -100.73(19) . .
O2 C1 C2 C3 78.30(19) . .
In1 O4 C6 O5 -4.46(16) . .
In1 O4 C6 C7A 175.4(7) . .
In1 O4 C6 C7 172.2(2) . .
In1 O5 C6 O4 4.43(16) . .
In1 O5 C6 C7A -175.5(6) . .
In1 O5 C6 C7 -172.3(2) . .
O1 In1 C6 O4 177.05(9) . .
O2 In1 C6 O4 -82.98(10) . .
O8 In1 C6 O4 6.26(12) . .
O7 In1 C6 O4 91.22(10) . .
O5 In1 C6 O4 -175.52(16) . .
O1 In1 C6 O5 -7.44(12) . .
O2 In1 C6 O5 92.54(10) . .
O8 In1 C6 O5 -178.23(9) . .
O7 In1 C6 O5 -93.27(10) . .
O4 In1 C6 O5 175.52(16) . .
O1 In1 C6 C7A 73(8) . .
O2 In1 C6 C7A 173(8) . .
O8 In1 C6 C7A -98(8) . .
O7 In1 C6 C7A -13(8) . .
O4 In1 C6 C7A -104(8) . .
O5 In1 C6 C7A 81(8) . .
O1 In1 C6 C7 85.8(15) . .
O2 In1 C6 C7 -174.3(15) . .
O8 In1 C6 C7 -85.0(15) . .
O7 In1 C6 C7 -0.1(15) . .
O4 In1 C6 C7 -91.3(15) . .
O5 In1 C6 C7 93.2(15) . .
O4 C6 C7 C10 143.9(2) . .
O5 C6 C7 C10 -39.5(3) . .
C7A C6 C7 C10 34(13) . .
In1 C6 C7 C10 -128.8(14) . .
O4 C6 C7 C9 -96.3(3) . .
O5 C6 C7 C9 80.4(3) . .
C7A C6 C7 C9 154(13) . .
In1 C6 C7 C9 -8.9(16) . .
O4 C6 C7 C8 21.6(3) . .
O5 C6 C7 C8 -161.7(2) . .
C7A C6 C7 C8 -89(13) . .
In1 C6 C7 C8 108.9(14) . .
O4 C6 C7A C9A -65.9(11) . .
O5 C6 C7A C9A 114.0(9) . .
C7 C6 C7A C9A 6(13) . .
In1 C6 C7A C9A 36(9) . .
O4 C6 C7A C8A 54.3(10) . .
O5 C6 C7A C8A -125.8(8) . .
C7 C6 C7A C8A 126(14) . .
In1 C6 C7A C8A 156(8) . .
O4 C6 C7A C10A 173.4(7) . .
O5 C6 C7A C10A -6.7(12) . .
C7 C6 C7A C10A -115(14) . .
In1 C6 C7A C10A -85(8) . .
Co1 O6 C11 O7 15.1(3) . 2_675
Co1 O6 C11 C12 -168.40(12) . .
O6 C11 C12 C15 165.00(16) . .
O7 C11 C12 C15 -18.2(2) 2_675 .
O6 C11 C12 C13 42.2(2) . .
O7 C11 C12 C13 -141.01(16) 2_675 .
O6 C11 C12 C14 -75.93(19) . .
O7 C11 C12 C14 100.89(18) 2_675 .
In1 O8 C16 O9 -1.3(2) . 2_675
In1 O8 C16 C17 -179.83(11) . .
O9 C16 C17 C20 169.91(19) 2_675 .
O8 C16 C17 C20 -11.5(2) . .
O9 C16 C17 C18 46.8(2) 2_675 .
O8 C16 C17 C18 -134.61(18) . .
O9 C16 C17 C19 -70.8(2) 2_675 .
O8 C16 C17 C19 107.78(19) . .
O3 Co1 N1 C21 -17.6(7) . .
O6 Co1 N1 C21 -108.7(7) . .
O1 Co1 N1 C21 75.0(7) . .
O9 Co1 N1 C21 162.4(7) . .
O1 Co1 N1 C21 54.4(10) 2_675 .
Co1 N1 C21 C22 49(18) . .
O11 Co2 O10 In2 23.76(8) . .
O18 Co2 O10 In2 142.7(4) . .
N2 Co2 O10 In2 -73.78(8) . .
O10 Co2 O10 In2 112.23(9) 2_666 .
O16 Co2 O10 In2 -160.64(7) . .
O11 Co2 O10 Co2 -88.48(6) . 2_666
O18 Co2 O10 Co2 30.5(4) . 2_666
N2 Co2 O10 Co2 173.98(6) . 2_666
O10 Co2 O10 Co2 0.0 2_666 2_666
O16 Co2 O10 Co2 87.13(6) . 2_666
O12 In2 O10 Co2 -5.53(8) . .
O15 In2 O10 Co2 -97.11(8) . .
O17 In2 O10 Co2 177.52(7) . .
O14 In2 O10 Co2 82.21(7) . .
O13 In2 O10 Co2 83.33(13) . .
C35 In2 O10 Co2 79.94(10) . .
O12 In2 O10 Co2 104.87(6) . 2_666
O15 In2 O10 Co2 13.29(8) . 2_666
O17 In2 O10 Co2 -72.09(6) . 2_666
O14 In2 O10 Co2 -167.39(6) . 2_666
O13 In2 O10 Co2 -166.27(8) . 2_666
C35 In2 O10 Co2 -169.66(7) . 2_666
O18 Co2 O11 C30 150.05(18) . .
O10 Co2 O11 C30 -36.90(18) . .
N2 Co2 O11 C30 56.37(18) . .
O10 Co2 O11 C30 -117.42(18) 2_666 .
O16 Co2 O11 C30 179(21) . .
O10 In2 O12 C30 -26.66(18) . .
O15 In2 O12 C30 93.13(17) . .
O17 In2 O12 C30 92.0(8) . .
O14 In2 O12 C30 -119.48(17) . .
O13 In2 O12 C30 -178.20(17) . .
C35 In2 O12 C30 -148.74(18) . .
O10 In2 O13 C35 -5.85(19) . .
O12 In2 O13 C35 85.34(13) . .
O15 In2 O13 C35 174.53(13) . .
O17 In2 O13 C35 -98.14(13) . .
O14 In2 O13 C35 -4.54(12) . .
O10 In2 O14 C35 -176.09(13) . .
O12 In2 O14 C35 -81.62(13) . .
O15 In2 O14 C35 2.81(18) . .
O17 In2 O14 C35 96.57(13) . .
O13 In2 O14 C35 4.53(12) . .
O10 In2 O15 C40 18.51(16) . 2_666
O12 In2 O15 C40 -76.26(14) . 2_666
O17 In2 O15 C40 103.67(14) . 2_666
O14 In2 O15 C40 -160.23(13) . 2_666
O13 In2 O15 C40 -161.70(14) . 2_666
C35 In2 O15 C40 -158.66(13) . 2_666
O11 Co2 O16 C40 -28.2(5) . .
O18 Co2 O16 C40 0.52(16) . .
O10 Co2 O16 C40 -172.83(16) . .
N2 Co2 O16 C40 94.73(16) . .
O10 Co2 O16 C40 -92.20(16) 2_666 .
O10 In2 O17 C45 63.16(13) . .
O12 In2 O17 C45 -55.6(8) . .
O15 In2 O17 C45 -56.83(13) . .
O14 In2 O17 C45 155.91(13) . .
O13 In2 O17 C45 -145.22(13) . .
C35 In2 O17 C45 -174.58(14) . .
O11 Co2 O18 C45 80.22(19) . 2_666
O10 Co2 O18 C45 -39.3(5) . 2_666
N2 Co2 O18 C45 177.30(19) . 2_666
O10 Co2 O18 C45 -9.20(19) 2_666 2_666
O16 Co2 O18 C45 -96.15(19) . 2_666
Co2 O11 C30 O12 15.1(3) . .
Co2 O11 C30 C31 -166.98(13) . .
In2 O12 C30 O11 26.4(3) . .
In2 O12 C30 C31 -151.56(14) . .
O11 C30 C31 C34 136.46(19) . .
O12 C30 C31 C34 -45.4(2) . .
O11 C30 C31 C32 14.9(3) . .
O12 C30 C31 C32 -167.0(2) . .
O11 C30 C31 C33 -104.4(2) . .
O12 C30 C31 C33 73.8(2) . .
In2 O13 C35 O14 8.0(2) . .
In2 O13 C35 C36 174.1(3) . .
In2 O13 C35 C36A -153.9(3) . .
In2 O14 C35 O13 -8.0(2) . .
In2 O14 C35 C36 -174.5(3) . .
In2 O14 C35 C36A 154.4(3) . .
O10 In2 C35 O13 176.71(11) . .
O12 In2 C35 O13 -91.81(13) . .
O15 In2 C35 O13 -6.19(15) . .
O17 In2 C35 O13 85.13(13) . .
O14 In2 C35 O13 172.1(2) . .
O10 In2 C35 O14 4.62(15) . .
O12 In2 C35 O14 96.10(12) . .
O15 In2 C35 O14 -178.28(11) . .
O17 In2 C35 O14 -86.96(12) . .
O13 In2 C35 O14 -172.1(2) . .
O10 In2 C35 C36 74(2) . .
O12 In2 C35 C36 165(2) . .
O15 In2 C35 C36 -109(2) . .
O17 In2 C35 C36 -18(2) . .
O14 In2 C35 C36 69(2) . .
O13 In2 C35 C36 -103(2) . .
O10 In2 C35 C36A -84.1(5) . .
O12 In2 C35 C36A 7.3(5) . .
O15 In2 C35 C36A 93.0(5) . .
O17 In2 C35 C36A -175.7(5) . .
O14 In2 C35 C36A -88.8(5) . .
O13 In2 C35 C36A 99.1(6) . .
O13 C35 C36 C37 116.7(3) . .
O14 C35 C36 C37 -76.7(4) . .
C36A C35 C36 C37 18.5(5) . .
In2 C35 C36 C37 -143(2) . .
O13 C35 C36 C39 -124.5(3) . .
O14 C35 C36 C39 42.1(5) . .
C36A C35 C36 C39 137.3(7) . .
In2 C35 C36 C39 -24(3) . .
O13 C35 C36 C38 0.2(5) . .
O14 C35 C36 C38 166.7(3) . .
C36A C35 C36 C38 -98.0(7) . .
In2 C35 C36 C38 100(2) . .
O13 C35 C36A C37A 120.0(3) . .
O14 C35 C36A C37A -42.4(5) . .
C36 C35 C36A C37A -141.8(7) . .
In2 C35 C36A C37A 34.0(7) . .
O13 C35 C36A C38A -3.2(5) . .
O14 C35 C36A C38A -165.7(3) . .
C36 C35 C36A C38A 95.0(6) . .
In2 C35 C36A C38A -89.3(6) . .
O13 C35 C36A C39A -122.6(3) . .
O14 C35 C36A C39A 74.9(4) . .
C36 C35 C36A C39A -24.4(5) . .
In2 C35 C36A C39A 151.3(4) . .
Co2 O16 C40 O15 69.2(3) . 2_666
Co2 O16 C40 C41 -108.7(2) . .
O16 C40 C41 C43 -146.7(2) . .
O15 C40 C41 C43 35.3(3) 2_666 .
O16 C40 C41 C42 -24.1(3) . .
O15 C40 C41 C42 157.83(19) 2_666 .
O16 C40 C41 C44 94.2(2) . .
O15 C40 C41 C44 -83.9(2) 2_666 .
In2 O17 C45 O18 -12.9(2) . 2_666
In2 O17 C45 C46 165.53(12) . .
O18 C45 C46 C49 -5.5(2) 2_666 .
O17 C45 C46 C49 175.99(17) . .
O18 C45 C46 C47 -125.30(19) 2_666 .
O17 C45 C46 C47 56.2(2) . .
O18 C45 C46 C48 115.24(19) 2_666 .
O17 C45 C46 C48 -63.3(2) . .
O11 Co2 N2 C50 -153.4(9) . .
O18 Co2 N2 C50 118.5(9) . .
O10 Co2 N2 C50 -56.7(9) . .
O10 Co2 N2 C50 -16.2(11) 2_666 .
O16 Co2 N2 C50 33.0(9) . .
Co2 N2 C50 C51 -69(7) . .
