#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/30/4123051.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_4123051
loop_
_publ_author_name
'Kumari, Harshita'
'Jin, Ping'
'Teat, Simon J.'
'Barnes, Charles L.'
'Dalgarno, Scott J.'
'Atwood, Jerry L.'
_publ_section_title
;
 Strong Cation···π Interactions Promote the Capture
 of Metal Ions within Metal-Seamed Nanocapsule.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141126123744004
_journal_paper_doi               10.1021/ja5107354
_journal_year                    2014
_chemical_formula_moiety
'C264 H288Ga12O96Tl1.4, 2(NO3), 8(C2H3N), 6(C3H6O), 4(C2H5O), 6(CH4O), 52(H2O) '
_chemical_formula_sum            'C312 H496 Ga12 N10 O170 Tl1.4'
_chemical_formula_weight         8229.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                111.030(2)
_cell_angle_beta                 106.034(2)
_cell_angle_gamma                107.928(2)
_cell_formula_units_Z            1
_cell_length_a                   21.954(3)
_cell_length_b                   22.904(3)
_cell_length_c                   24.020(5)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.2
_cell_volume                     9656(3)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            110401
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.633
_diffrn_reflns_theta_min         1.479
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.501
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       Block
_exptl_crystal_F_000             4283
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         2.649
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2190
_refine_ls_number_reflns         43639
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.2019
_refine_ls_R_factor_gt           0.1029
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2882
_refine_ls_wR_factor_ref         0.3721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20579
_reflns_number_total             43639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5107354_si_003.cif
_cod_data_source_block           PgC4GaTlNO3
_cod_original_formula_sum        'C312 H496 Ga12 N10 O170 Tl1.40'
_cod_database_code               4123051
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.585
_shelx_estimated_absorpt_t_max   0.585
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.58749(4) 0.66614(4) 0.87334(4) 0.0385(2) Uani 1 1 d . . . . .
O1 O 0.6613(3) 0.7402(3) 0.8773(3) 0.0387(12) Uani 1 1 d . . . . .
C1 C 0.8322(4) 0.7475(4) 0.8802(4) 0.0377(17) Uani 1 1 d . . . . .
H1 H 0.8768 0.7789 0.8865 0.045 Uiso 1 1 calc R U . . .
Ga2 Ga 0.46510(5) 0.48583(4) 0.83022(4) 0.0399(2) Uani 1 1 d . . . . .
O2 O 0.6379(3) 0.6092(3) 0.8493(3) 0.0464(14) Uani 1 1 d . . . . .
C2 C 0.7818(4) 0.7718(4) 0.8855(3) 0.0351(17) Uani 1 1 d . . . . .
Ga3 Ga 0.64706(5) 0.52346(4) 0.84089(5) 0.0406(2) Uani 1 1 d . . . . .
O3 O 0.7354(3) 0.5642(3) 0.8390(3) 0.0466(14) Uani 1 1 d . . . . .
C3 C 0.7153(4) 0.7244(4) 0.8755(4) 0.0357(17) Uani 1 1 d . . . . .
Ga4 Ga 0.19450(5) 0.18937(5) 0.49217(4) 0.0417(2) Uani 1 1 d . . . . .
O4 O 0.7710(3) 0.5160(3) 0.7396(3) 0.0539(15) Uani 1 1 d . . . . .
C4 C 0.7032(4) 0.6557(4) 0.8602(4) 0.0421(19) Uani 1 1 d . . . . .
Ga5 Ga 0.24072(5) 0.32045(4) 0.66443(4) 0.0423(2) Uani 1 1 d . . . . .
O5 O 0.7606(3) 0.4882(3) 0.6192(3) 0.0648(19) Uani 1 1 d . . . . .
C5 C 0.7541(4) 0.6322(4) 0.8553(4) 0.0401(18) Uani 1 1 d . . . . .
Ga6 Ga 0.13406(5) 0.33067(5) 0.52022(4) 0.0428(2) Uani 1 1 d . . . . .
O6 O 0.8533(3) 0.5756(3) 0.5973(3) 0.0541(16) Uani 1 1 d . . . . .
C6 C 0.8199(4) 0.6783(4) 0.8658(4) 0.0353(17) Uani 1 1 d . . . . .
O7 O 0.9026(3) 0.6766(3) 0.5650(3) 0.0440(13) Uani 1 1 d . . . . .
C7 C 0.8744(4) 0.6516(4) 0.8589(4) 0.0421(19) Uani 1 1 d D . . . .
O8 O 0.8384(3) 0.7431(3) 0.5197(3) 0.0510(15) Uani 1 1 d . . . . .
C8 C 0.9161(4) 0.6789(4) 0.7776(4) 0.0371(17) Uani 1 1 d . . . . .
H8 H 0.9504 0.7238 0.8140 0.045 Uiso 1 1 calc R U . . .
O9 O 0.8252(3) 0.8499(3) 0.5990(3) 0.0431(13) Uani 1 1 d . . . . .
C9K C 0.8718(4) 0.6335(4) 0.7901(4) 0.0374(17) Uani 1 1 d . . . . .
O10 O 0.7306(3) 0.8520(3) 0.6543(3) 0.0487(14) Uani 1 1 d . . . . .
C10 C 0.8193(4) 0.5682(4) 0.7347(4) 0.045(2) Uani 1 1 d . . . . .
O11 O 0.6249(3) 0.7995(4) 0.6854(3) 0.0628(18) Uani 1 1 d . . . . .
C11 C 0.8162(5) 0.5529(4) 0.6732(4) 0.044(2) Uani 1 1 d . . . . .
O12 O 0.6489(3) 0.8003(3) 0.8014(3) 0.0520(15) Uani 1 1 d . . . . .
C12 C 0.8616(4) 0.5984(4) 0.6621(4) 0.0444(19) Uani 1 1 d . . . . .
C13 C 0.9149(4) 0.6644(4) 0.7162(4) 0.0405(18) Uani 1 1 d . . . . .
O14 O 0.5080(3) 0.5877(3) 0.8660(3) 0.0448(13) Uani 1 1 d . . . . .
C14 C 0.9668(4) 0.7172(4) 0.7047(4) 0.0421(19) Uani 1 1 d D . . . .
O15 O 0.5400(3) 0.7202(3) 0.8976(3) 0.0427(13) Uani 1 1 d . . . . .
C15 C 0.9228(4) 0.8110(4) 0.7196(4) 0.0391(18) Uani 1 1 d . . . . .
H15 H 0.9411 0.8258 0.7657 0.047 Uiso 1 1 calc R U . . .
O16 O 0.5579(3) 0.8267(3) 0.8769(3) 0.0463(14) Uani 1 1 d . . . . .
C16 C 0.9308(4) 0.7548(4) 0.6787(4) 0.0417(18) Uani 1 1 d . . . . .
O17 O 0.5366(3) 0.8408(3) 0.7683(3) 0.0584(16) Uani 1 1 d . . . . .
C17 C 0.9014(4) 0.7322(4) 0.6108(4) 0.0443(19) Uani 1 1 d . . . . .
O18 O 0.4068(3) 0.8153(3) 0.6863(3) 0.0565(16) Uani 1 1 d . . . . .
C18 C 0.8681(5) 0.7674(4) 0.5868(4) 0.047(2) Uani 1 1 d . . . . .
O19 O 0.2832(4) 0.7105(3) 0.5837(3) 0.071(2) Uani 1 1 d . . . . .
C19 C 0.8608(4) 0.8223(4) 0.6280(4) 0.0426(19) Uani 1 1 d . . . . .
O20 O 0.1972(5) 0.5726(3) 0.4908(3) 0.086(3) Uani 1 1 d . . . . .
C20 C 0.8897(4) 0.8461(4) 0.6964(4) 0.0378(17) Uani 1 1 d . . . . .
O21 O 0.1053(3) 0.4849(3) 0.5111(3) 0.0562(16) Uani 1 1 d . . . . .
C21 C 0.8807(4) 0.9064(4) 0.7418(4) 0.0404(18) Uani 1 1 d D . . . .
O22 O 0.1057(3) 0.3999(3) 0.5593(3) 0.0436(13) Uani 1 1 d . . . . .
C22 C 0.8322(4) 0.8741(4) 0.8172(4) 0.0369(17) Uani 1 1 d . . . . .
H22 H 0.8796 0.8878 0.8458 0.044 Uiso 1 1 calc R U . . .
O23 O 0.1786(3) 0.3446(3) 0.6110(3) 0.0476(14) Uani 1 1 d . . . . .
C23 C 0.8210(4) 0.8796(4) 0.7601(4) 0.0350(16) Uani 1 1 d . . . . .
O24 O 0.2587(3) 0.4041(3) 0.7416(3) 0.0422(13) Uani 1 1 d . . . . .
C24 C 0.7504(4) 0.8529(4) 0.7147(4) 0.0378(17) Uani 1 1 d . . . . .
O25 O 0.6570(3) 0.4438(3) 0.8393(3) 0.0452(14) Uani 1 1 d . . . . .
C25 C 0.6979(4) 0.8280(4) 0.7318(4) 0.0421(19) Uani 1 1 d . . . . .
O26 O 0.5521(3) 0.4772(3) 0.8378(3) 0.0502(15) Uani 1 1 d . . . . .
C26 C 0.7090(4) 0.8252(4) 0.7904(4) 0.0405(18) Uani 1 1 d . . . . .
O27 O 0.4220(3) 0.3855(3) 0.8051(3) 0.0434(13) Uani 1 1 d . . . . .
C27 C 0.7798(4) 0.8501(4) 0.8352(4) 0.0375(18) Uani 1 1 d . . . . .
O28 O 0.3016(3) 0.2982(3) 0.7209(3) 0.0400(12) Uani 1 1 d . . . . .
C28 C 0.7927(4) 0.8461(4) 0.9000(4) 0.0396(18) Uani 1 1 d D . . . .
O29 O 0.2211(3) 0.2335(3) 0.5894(3) 0.0447(13) Uani 1 1 d . . . . .
C29 C 0.9493(4) 0.7004(5) 0.9156(4) 0.052(2) Uani 1 1 d D . . . .
H29A H 0.9462 0.7117 0.9583 0.062 Uiso 1 1 calc R U . . .
H29B H 0.9681 0.7448 0.9142 0.062 Uiso 1 1 calc R U . . .
O30 O 0.2229(3) 0.1227(3) 0.5036(3) 0.0440(13) Uani 1 1 d . . . . .
O31 O 0.2839(3) 0.0802(3) 0.4317(3) 0.0497(14) Uani 1 1 d . . . . .
O32 O 0.3898(4) 0.1278(4) 0.4026(4) 0.0670(19) Uani 1 1 d . . . . .
O33 O 0.5216(3) 0.1434(4) 0.4668(3) 0.0610(17) Uani 1 1 d . . . . .
C33 C 0.8645(4) 0.9018(4) 0.9579(4) 0.045(2) Uani 1 1 d D . . . .
H33A H 0.9027 0.8962 0.9458 0.054 Uiso 1 1 calc R U . . .
H33B H 0.8689 0.8941 0.9965 0.054 Uiso 1 1 calc R U . . .
O34 O 0.6546(4) 0.2311(3) 0.5658(3) 0.0630(18) Uani 1 1 d . . . . .
O35 O 0.7367(4) 0.3654(3) 0.6675(3) 0.0658(19) Uani 1 1 d . . . . .
O36 O 0.7368(3) 0.4046(3) 0.7866(3) 0.0549(16) Uani 1 1 d . . . . .
O37 O 0.5280(4) 0.6244(3) 0.7742(3) 0.0646(18) Uani 1 1 d . . . . .
C37 C 0.9509(5) 0.9643(4) 0.8007(4) 0.056(2) Uani 1 1 d D . . . .
H37A H 0.9688 0.9448 0.8287 0.067 Uiso 1 1 calc R U . . .
H37B H 0.9861 0.9789 0.7840 0.067 Uiso 1 1 calc R U . . .
O38 O 0.6432(3) 0.6923(3) 0.9681(3) 0.0573(16) Uani 1 1 d . . . . .
O39 O 0.4401(3) 0.4680(3) 0.7405(3) 0.0560(16) Uani 1 1 d . . . . .
O40 O 0.4896(3) 0.4990(3) 0.9235(3) 0.0544(16) Uani 1 1 d . . . . .
O41 O 0.5927(4) 0.4792(4) 0.7409(3) 0.082(2) Uani 1 1 d . . . . .
C41 C 1.0393(4) 0.7670(4) 0.7658(4) 0.0424(19) Uani 1 1 d D . . . .
H41A H 1.0683 0.8016 0.7564 0.051 Uiso 1 1 calc R U . . .
H41B H 1.0313 0.7932 0.8037 0.051 Uiso 1 1 calc R U . . .
O42 O 0.6927(4) 0.5748(3) 0.9425(3) 0.0611(17) Uani 1 1 d . . . . .
O43 O 0.2966(3) 0.2613(3) 0.5217(3) 0.0631(18) Uani 1 1 d . . . . .
O44 O 0.0930(3) 0.1288(3) 0.4730(3) 0.0615(17) Uani 1 1 d . . . . .
O45 O 0.3183(3) 0.3740(3) 0.6495(3) 0.0518(15) Uani 1 1 d . . . . .
C45 C 0.3568(4) 0.6546(4) 0.8800(4) 0.0388(18) Uani 1 1 d . . . . .
H45 H 0.3227 0.6709 0.8849 0.047 Uiso 1 1 calc R U . . .
O46 O 0.1594(3) 0.2648(3) 0.6757(3) 0.0560(16) Uani 1 1 d . . . . .
C46 C 0.3371(4) 0.5837(4) 0.8588(4) 0.0374(17) Uani 1 1 d . . . . .
O47 O 0.2353(3) 0.4030(4) 0.5453(4) 0.0697(19) Uani 1 1 d . . . . .
C47 C 0.3884(4) 0.5617(4) 0.8532(4) 0.0374(17) Uani 1 1 d . . . . .
O48 O 0.0440(3) 0.2522(3) 0.5014(3) 0.0607(17) Uani 1 1 d . . . . .
C48 C 0.4551(4) 0.6083(4) 0.8687(4) 0.0395(18) Uani 1 1 d . . . . .
C49 C 0.4744(4) 0.6796(4) 0.8890(4) 0.0399(18) Uani 1 1 d . . . . .
C50 C 0.4234(4) 0.7031(4) 0.8946(4) 0.0374(17) Uani 1 1 d . . . . .
C51 C 0.2609(4) 0.5303(4) 0.8389(4) 0.0376(17) Uani 1 1 d D . . . .
H51 H 0.2660 0.4929 0.8492 0.045 Uiso 1 1 calc R U . A 1
C52 C 0.1768(4) 0.5214(4) 0.7366(4) 0.0390(18) Uani 1 1 d . . . . .
H52 H 0.1767 0.5626 0.7654 0.047 Uiso 1 1 calc R U . . .
C53 C 0.2166(4) 0.4945(4) 0.7652(4) 0.0370(17) Uani 1 1 d . . . . .
C54 C 0.2187(4) 0.4354(4) 0.7225(4) 0.0395(18) Uani 1 1 d . . . . .
C55 C 0.1777(4) 0.4038(4) 0.6543(4) 0.0401(18) Uani 1 1 d . . . . .
C56 C 0.1383(4) 0.4325(4) 0.6258(4) 0.0382(17) Uani 1 1 d . . . . .
C57 C 0.1366(4) 0.4925(4) 0.6680(4) 0.0389(18) Uani 1 1 d . . . . .
C58 C 0.0975(4) 0.5265(4) 0.6384(4) 0.0393(18) Uani 1 1 d D . . . .
C59 C 0.1890(4) 0.6480(4) 0.6719(4) 0.0415(18) Uani 1 1 d . . . . .
H59 H 0.1877 0.6656 0.7136 0.050 Uiso 1 1 calc R U . . .
C60 C 0.1445(4) 0.5769(4) 0.6250(4) 0.0407(18) Uani 1 1 d . . . . .
C61 C 0.1485(5) 0.5529(4) 0.5642(4) 0.048(2) Uani 1 1 d . . . . .
C62 C 0.1930(5) 0.5976(4) 0.5506(4) 0.055(2) Uani 1 1 d . . . . .
C63 C 0.2371(5) 0.6679(4) 0.5985(4) 0.052(2) Uani 1 1 d . . . . .
C64 C 0.2350(5) 0.6938(4) 0.6594(4) 0.045(2) Uani 1 1 d . . . . .
C65 C 0.2818(4) 0.7719(4) 0.7094(4) 0.0427(19) Uani 1 1 d D . . . .
C66 C 0.3670(4) 0.7773(4) 0.8118(4) 0.0403(18) Uani 1 1 d . . . . .
H66 H 0.3275 0.7611 0.8208 0.048 Uiso 1 1 calc R U . . .
C67 C 0.3561(4) 0.7867(4) 0.7551(4) 0.045(2) Uani 1 1 d . . . . .
C68 C 0.4140(5) 0.8074(5) 0.7409(5) 0.050(2) Uani 1 1 d . . . . .
C69 C 0.4806(5) 0.8211(4) 0.7834(5) 0.047(2) Uani 1 1 d . . . . .
C70 C 0.4891(4) 0.8128(4) 0.8392(4) 0.045(2) Uani 1 1 d . . . . .
C71 C 0.4324(4) 0.7907(4) 0.8540(4) 0.0371(17) Uani 1 1 d . . . . .
C72 C 0.4427(4) 0.7807(4) 0.9148(4) 0.0394(18) Uani 1 1 d D . . . .
C73 C 0.2265(6) 0.5629(6) 0.8813(6) 0.033(3) Uani 0.75 1 d D . P B 1
H73A H 0.2602 0.5874 0.9287 0.039 Uiso 0.75 1 calc R U P B 1
H73B H 0.2176 0.5982 0.8706 0.039 Uiso 0.75 1 calc R U P B 1
C77 C 0.0605(4) 0.5556(4) 0.6791(4) 0.050(2) Uani 1 1 d D . . . .
H77A H 0.0380 0.5794 0.6597 0.060 Uiso 1 1 calc R U . . .
H77B H 0.0968 0.5912 0.7249 0.060 Uiso 1 1 calc R U . . .
C81 C 0.2460(5) 0.8048(4) 0.7478(5) 0.058(2) Uani 1 1 d D . . . .
H81A H 0.2385 0.7838 0.7763 0.069 Uiso 1 1 calc R U . . .
H81B H 0.1987 0.7933 0.7160 0.069 Uiso 1 1 calc R U . . .
C85 C 0.4063(5) 0.8107(4) 0.9558(5) 0.051(2) Uani 1 1 d D . . . .
H85A H 0.3546 0.7881 0.9271 0.061 Uiso 1 1 calc R U . . .
H85B H 0.4130 0.7990 0.9922 0.061 Uiso 1 1 calc R U . . .
C89 C 0.5397(5) 0.4104(4) 0.8256(4) 0.049(2) Uani 1 1 d . . . . .
C90 C 0.5961(4) 0.3934(4) 0.8276(4) 0.0411(18) Uani 1 1 d . . . . .
C91 C 0.5847(4) 0.3255(4) 0.8159(4) 0.0400(18) Uani 1 1 d . . . . .
C92 C 0.5177(4) 0.2791(4) 0.8026(4) 0.0414(19) Uani 1 1 d . . . . .
H92 H 0.5102 0.2332 0.7948 0.050 Uiso 1 1 calc R U . . .
C93 C 0.4603(4) 0.2943(4) 0.7998(4) 0.0387(18) Uani 1 1 d . . . . .
C94 C 0.4728(4) 0.3619(4) 0.8108(4) 0.0404(18) Uani 1 1 d . . . . .
C95 C 0.6454(4) 0.3062(4) 0.8168(4) 0.0411(18) Uani 1 1 d . . . . .
C96 C 0.6045(4) 0.2172(4) 0.6961(4) 0.0430(19) Uani 1 1 d . . . . .
C97 C 0.6064(5) 0.1970(4) 0.6356(5) 0.048(2) Uani 1 1 d . . . . .
C98 C 0.6508(5) 0.2474(4) 0.6259(4) 0.052(2) Uani 1 1 d . . . . .
C99 C 0.6932(5) 0.3165(4) 0.6775(5) 0.055(2) Uani 1 1 d . . . . .
C100 C 0.6919(4) 0.3351(4) 0.7388(4) 0.045(2) Uani 1 1 d . . . . .
C101 C 0.6485(4) 0.2863(4) 0.7494(4) 0.0407(18) Uani 1 1 d . . . . .
C102 C 0.5610(4) 0.1204(4) 0.5791(4) 0.0440(19) Uiso 1 1 d D . . . .
C104 C 0.3614(4) 0.0760(4) 0.5244(4) 0.0407(18) Uani 1 1 d . . . . .
C105 C 0.3491(5) 0.0898(4) 0.4712(4) 0.0445(19) Uani 1 1 d . . . . .
C106 C 0.4021(5) 0.1128(5) 0.4535(5) 0.052(2) Uani 1 1 d . . . . .
C107 C 0.4705(5) 0.1220(4) 0.4877(5) 0.050(2) Uani 1 1 d . . . . .
C108 C 0.4846(5) 0.1079(4) 0.5409(4) 0.0443(19) Uani 1 1 d . . . . .
C109 C 0.3002(5) 0.0502(4) 0.5424(4) 0.0414(19) Uani 1 1 d D . . . .
C110 C 0.3388(4) 0.1450(4) 0.6617(4) 0.0408(18) Uani 1 1 d . . . . .
H110 H 0.3648 0.1235 0.6778 0.049 Uiso 1 1 calc R U . . .
C111 C 0.3406(4) 0.2062(4) 0.7077(4) 0.0350(17) Uani 1 1 d . . . . .
C112 C 0.3020(4) 0.2355(4) 0.6826(4) 0.0413(18) Uani 1 1 d . . . . .
C113 C 0.2617(4) 0.2048(4) 0.6149(4) 0.0425(19) Uani 1 1 d . . . . .
C114 C 0.2608(4) 0.1459(4) 0.5706(4) 0.0389(18) Uani 1 1 d . . . . .
C115 C 0.2993(4) 0.1150(4) 0.5922(4) 0.0406(18) Uani 1 1 d . . . . .
C116 C 0.3864(4) 0.2415(4) 0.7810(4) 0.0413(18) Uani 1 1 d D . . . .
H116 H 0.3644 0.2689 0.8034 0.050 Uiso 1 1 calc R U . C 1
C121 C 0.5611(4) 0.0690(4) 0.6059(4) 0.048(2) Uani 1 1 d D . . . .
H12A H 0.5445 0.0791 0.6410 0.057 Uiso 1 1 calc R U . . .
H12B H 0.5278 0.0204 0.5698 0.057 Uiso 1 1 calc R U . . .
C125 C 0.3016(5) -0.0033(4) 0.5674(4) 0.053(2) Uani 1 1 d D . . . .
H12C H 0.3479 0.0174 0.6059 0.064 Uiso 1 1 calc R U . . .
H12D H 0.2637 -0.0136 0.5823 0.064 Uiso 1 1 calc R U . . .
C129 C 0.3878(5) 0.1891(5) 0.8075(4) 0.058(2) Uani 0.75 1 d D . P D 1
H12E H 0.3386 0.1521 0.7884 0.070 Uiso 0.75 1 calc R U P D 1
H12F H 0.4156 0.1661 0.7915 0.070 Uiso 0.75 1 calc R U P D 1
C42 C 1.0803(4) 0.7301(4) 0.7851(4) 0.048(2) Uani 1 1 d D . . . .
H42A H 1.0975 0.7129 0.7516 0.057 Uiso 1 1 calc R U . . .
H42B H 1.0478 0.6887 0.7846 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8752(5) 0.9772(4) 0.9779(4) 0.052(2) Uani 1 1 d D . . . .
H34A H 0.8811 0.9886 0.9431 0.062 Uiso 1 1 calc R U . . .
H34B H 0.8321 0.9804 0.9810 0.062 Uiso 1 1 calc R U . . .
C79 C -0.0211(5) 0.5281(5) 0.7329(5) 0.068(3) Uani 1 1 d D . . . .
H79A H -0.0378 0.5612 0.7250 0.081 Uiso 1 1 calc R U . . .
H79B H 0.0196 0.5549 0.7774 0.081 Uiso 1 1 calc R U . . .
C35 C 0.9385(5) 1.0299(4) 1.0428(4) 0.055(2) Uani 1 1 d D . . . .
H35A H 0.9803 1.0223 1.0416 0.066 Uiso 1 1 calc R U . . .
H35B H 0.9297 1.0223 1.0785 0.066 Uiso 1 1 calc R U . . .
C74 C 0.1564(5) 0.5084(5) 0.8701(5) 0.063(3) Uani 1 1 d D . . . .
H74A H 0.1647 0.4722 0.8797 0.076 Uiso 1 1 calc R U . B 1
H74B H 0.1218 0.4849 0.8231 0.076 Uiso 1 1 calc R U . B 1
C43 C 1.1431(5) 0.7760(5) 0.8527(4) 0.059(2) Uani 1 1 d D . . . .
H43A H 1.1750 0.8181 0.8536 0.071 Uiso 1 1 calc R U . . .
H43B H 1.1258 0.7920 0.8864 0.071 Uiso 1 1 calc R U . . .
C86 C 0.4353(6) 0.8903(4) 0.9852(5) 0.065(3) Uani 1 1 d D . . . .
H86A H 0.4877 0.9129 1.0100 0.078 Uiso 1 1 calc R U . . .
H86B H 0.4238 0.9018 0.9489 0.078 Uiso 1 1 calc R U . . .
C38 C 0.9463(6) 1.0288(5) 0.8437(6) 0.073(3) Uani 1 1 d D . . . .
H38A H 0.9143 1.0145 0.8634 0.087 Uiso 1 1 calc R U . . .
H38B H 0.9941 1.0627 0.8805 0.087 Uiso 1 1 calc R U . . .
C78 C 0.0034(5) 0.4987(5) 0.6820(5) 0.062(3) Uani 1 1 d D . . . .
H78A H -0.0380 0.4693 0.6379 0.074 Uiso 1 1 calc R U . . .
H78B H 0.0230 0.4681 0.6918 0.074 Uiso 1 1 calc R U . . .
C127 C 0.2773(7) -0.1311(5) 0.5285(6) 0.084(4) Uani 1 1 d D . . . .
H12G H 0.2372 -0.1388 0.5408 0.101 Uiso 1 1 calc R U . . .
H12H H 0.2643 -0.1747 0.4887 0.101 Uiso 1 1 calc R U . . .
C44 C 1.1853(5) 0.7392(6) 0.8710(5) 0.076(3) Uani 1 1 d D . . . .
H44A H 1.2252 0.7715 0.9150 0.114 Uiso 1 1 calc R U . . .
H44B H 1.2036 0.7239 0.8383 0.114 Uiso 1 1 calc R U . . .
H44C H 1.1545 0.6982 0.8715 0.114 Uiso 1 1 calc R U . . .
C30 C 1.0020(5) 0.6684(6) 0.9128(5) 0.068(3) Uani 1 1 d D . . . .
H30A H 0.9792 0.6204 0.9063 0.081 Uiso 1 1 calc R U . . .
H30B H 1.0108 0.6644 0.8736 0.081 Uiso 1 1 calc R U . . .
C36 C 0.9556(5) 1.1060(4) 1.0591(5) 0.077(3) Uani 1 1 d D . . . .
H36A H 0.9972 1.1381 1.1021 0.116 Uiso 1 1 calc R U . . .
H36B H 0.9147 1.1140 1.0610 0.116 Uiso 1 1 calc R U . . .
H36C H 0.9659 1.1143 1.0247 0.116 Uiso 1 1 calc R U . . .
C122 C 0.6347(5) 0.0748(5) 0.6339(5) 0.068(3) Uani 1 1 d D . . . .
H12I H 0.6702 0.1248 0.6575 0.082 Uiso 1 1 calc R U . . .
H12J H 0.6443 0.0493 0.5970 0.082 Uiso 1 1 calc R U . . .
C31 C 1.0723(5) 0.7093(6) 0.9729(5) 0.078(3) Uani 1 1 d D . . . .
H31A H 1.0899 0.7600 0.9871 0.093 Uiso 1 1 calc R U . . .
H31B H 1.1074 0.6948 0.9619 0.093 Uiso 1 1 calc R U . . .
C87 C 0.4044(7) 0.9196(5) 1.0314(6) 0.091(4) Uani 1 1 d D . . . .
H87A H 0.3529 0.9019 1.0054 0.109 Uiso 1 1 calc R U . . .
H87B H 0.4103 0.9029 1.0643 0.109 Uiso 1 1 calc R U . . .
C126 C 0.2906(6) -0.0713(4) 0.5131(5) 0.070(3) Uani 1 1 d D . . . .
H12K H 0.2497 -0.0862 0.4719 0.084 Uiso 1 1 calc R U . . .
H12L H 0.3333 -0.0619 0.5045 0.084 Uiso 1 1 calc R U . . .
C123 C 0.6433(6) 0.0448(7) 0.6815(6) 0.086(4) Uani 1 1 d D . . . .
H11E H 0.6090 -0.0056 0.6582 0.103 Uiso 1 1 calc R U . . .
H11F H 0.6341 0.0699 0.7189 0.103 Uiso 1 1 calc R U . . .
C32 C 1.0646(9) 0.6966(9) 1.0294(7) 0.135(6) Uani 1 1 d D . . . .
H32A H 1.1108 0.7237 1.0683 0.202 Uiso 1 1 calc R U . . .
H32B H 1.0479 0.6465 1.0156 0.202 Uiso 1 1 calc R U . . .
H32C H 1.0302 0.7113 1.0405 0.202 Uiso 1 1 calc R U . . .
C75 C 0.1254(7) 0.5427(7) 0.9145(7) 0.097(4) Uani 1 1 d D . . . .
H75A H 0.1588 0.5624 0.9613 0.117 Uiso 1 1 calc R U . . .
H75B H 0.1226 0.5823 0.9081 0.117 Uiso 1 1 calc R U . . .
C76 C 0.0519(8) 0.4939(10) 0.9025(9) 0.143(7) Uani 1 1 d D . . . .
H76A H 0.0365 0.5203 0.9330 0.215 Uiso 1 1 calc R U . . .
H76B H 0.0542 0.4552 0.9101 0.215 Uiso 1 1 calc R U . . .
H76C H 0.0179 0.4750 0.8567 0.215 Uiso 1 1 calc R U . . .
C82 C 0.2881(8) 0.8843(6) 0.7909(8) 0.119(6) Uani 1 1 d D . . . .
H82A H 0.2549 0.9024 0.8014 0.143 Uiso 1 1 calc R U . . .
H82B H 0.3237 0.8943 0.8332 0.143 Uiso 1 1 calc R U . . .
C19' C 0.7141(9) 0.1923(9) 0.8785(8) 0.040(4) Uani 0.5 1 d . . P E 1
H19A H 0.6724 0.1455 0.8490 0.048 Uiso 0.5 1 calc R U P E 1
H19B H 0.7575 0.1867 0.8807 0.048 Uiso 0.5 1 calc R U P E 1
C80 C -0.0811(6) 0.4715(6) 0.7323(6) 0.079(3) Uani 1 1 d D . . . .
H80A H -0.0941 0.4935 0.7674 0.119 Uiso 1 1 calc R U . . .
H80B H -0.0652 0.4384 0.7399 0.119 Uiso 1 1 calc R U . . .
H80C H -0.1226 0.4464 0.6893 0.119 Uiso 1 1 calc R U . . .
C88 C 0.4401(8) 0.9987(5) 1.0670(8) 0.115(6) Uani 1 1 d D . . . .
H88A H 0.4182 1.0158 1.0956 0.172 Uiso 1 1 calc R U . . .
H88B H 0.4344 1.0154 1.0345 0.172 Uiso 1 1 calc R U . . .
H88C H 0.4908 1.0164 1.0940 0.172 Uiso 1 1 calc R U . . .
C130 C 0.4195(10) 0.2216(7) 0.8832(7) 0.093(6) Uani 0.75 1 d D . P D 1
H13A H 0.4711 0.2521 0.9016 0.112 Uiso 0.75 1 calc R U P D 1
H13B H 0.3979 0.2521 0.8998 0.112 Uiso 0.75 1 calc R U P D 1
C124 C 0.7217(8) 0.0543(9) 0.7080(7) 0.131(6) Uani 1 1 d D . . . .
H12R H 0.7286 0.0359 0.7391 0.196 Uiso 1 1 calc R U . . .
H12S H 0.7552 0.1043 0.7307 0.196 Uiso 1 1 calc R U . . .
H12T H 0.7300 0.0287 0.6707 0.196 Uiso 1 1 calc R U . . .
C39 C 0.9224(10) 1.0634(9) 0.8125(9) 0.152(8) Uani 1 1 d D . . . .
H39A H 0.8733 1.0307 0.7775 0.182 Uiso 1 1 calc R U . . .
H39B H 0.9526 1.0757 0.7906 0.182 Uiso 1 1 calc R U . . .
C128 C 0.3419(8) -0.1152(7) 0.5838(7) 0.113(5) Uani 1 1 d D . . . .
H12U H 0.3324 -0.1541 0.5938 0.170 Uiso 1 1 calc R U . . .
H12V H 0.3547 -0.0720 0.6232 0.170 Uiso 1 1 calc R U . . .
H12W H 0.3812 -0.1089 0.5711 0.170 Uiso 1 1 calc R U . . .
C83 C 0.3264(12) 0.9258(10) 0.7647(12) 0.200(11) Uani 1 1 d D . . . .
H83A H 0.3481 0.9012 0.7399 0.240 Uiso 1 1 calc R U . . .
H83B H 0.3635 0.9731 0.8006 0.240 Uiso 1 1 calc R U . . .
C84 C 0.2652(14) 0.9296(15) 0.7187(13) 0.225(12) Uiso 1 1 d D . . . .
H84A H 0.2837 0.9573 0.6988 0.337 Uiso 1 1 calc R U . . .
H84B H 0.2432 0.9518 0.7443 0.337 Uiso 1 1 calc R U . . .
H84C H 0.2296 0.8821 0.6836 0.337 Uiso 1 1 calc R U . . .
O1V O 0.3659(5) 0.4173(5) 0.9131(6) 0.095(3) Uani 0.85 1 d D . P F 1
O2V O 0.4097(4) 0.3771(4) 0.9740(4) 0.069(2) Uani 0.85 1 d D . P F 1
N10S N 0.3554(5) 0.3730(5) 0.9304(4) 0.066(3) Uani 0.85 1 d D . P F 1
O3V O 0.2970(4) 0.3248(5) 0.9081(5) 0.098(4) Uani 0.85 1 d D . P F 1
C131 C 0.4098(11) 0.1706(10) 0.9097(8) 0.109(7) Uani 0.75 1 d D . P D 1
H13C H 0.3584 0.1396 0.8919 0.131 Uiso 0.75 1 calc R U P D 1
H13D H 0.4294 0.1967 0.9586 0.131 Uiso 0.75 1 calc R U P D 1
O1XC O 0.3775(3) 0.4920(3) 0.8298(3) 0.0405(13) Uani 1 1 d . . . . .
Tl1 Tl 0.77870(5) 0.70453(4) 0.71556(5) 0.0747(3) Uani 0.5 1 d . . P . .
Tl2 Tl 0.4734(4) 0.2519(3) 0.6436(3) 0.0790(16) Uani 0.1 1 d . . P . .
Tl2I Tl 0.3211(4) 0.6053(3) 0.7129(3) 0.1073(19) Uani 0.1 1 d . . P G 2
N4S N 0.4750(7) 0.0825(5) 0.7300(6) 0.100(4) Uani 1 1 d . . . . .
O5S O 0.5017(5) 0.1782(8) 0.3697(6) 0.160(6) Uani 1 1 d . . . . .
C5S C 0.4879(7) 0.0437(7) 0.7420(6) 0.090(4) Uani 1 1 d . . . . .
O6S O 0.1782(6) 0.2813(9) 0.7918(5) 0.179(7) Uani 1 1 d . . . . .
O7S O 0.7523(8) 0.8108(6) 1.0574(6) 0.068(4) Uani 0.5 1 d D . P . .
O8S O -0.0490(8) 0.2825(9) 0.5432(9) 0.085(5) Uani 0.5 1 d . . P . .
O3S O 0.0936(11) 0.1269(8) 0.5865(8) 0.131(9) Uani 0.5 1 d D . P . .
C2S C 0.7443(13) 1.0410(13) 0.9117(12) 0.098(10) Uani 0.5 1 d D . P . .
C7S C -0.0828(11) 0.3093(11) 0.5155(11) 0.067(6) Uani 0.5 1 d . . P . .
C8S C 0.8385(13) 0.7705(12) 1.0537(13) 0.087(8) Uani 0.5 1 d . . P . .
C6S C -0.0714(11) 0.3290(14) 0.4625(14) 0.113(11) Uani 0.5 1 d . . P . .
H6S1 H -0.0331 0.3199 0.4544 0.169 Uiso 0.5 1 calc R U P . .
H6S2 H -0.0586 0.3789 0.4784 0.169 Uiso 0.5 1 calc R U P . .
H6S3 H -0.1154 0.3008 0.4212 0.169 Uiso 0.5 1 calc R U P . .
C9S C 0.8156(12) 0.8165(11) 1.0879(13) 0.104(11) Uani 0.5 1 d D . P . .
C4H C 0.7637(14) 0.9648(15) 1.0740(13) 0.043(7) Uiso 0.25 1 d D . P . .
N2S N 0.7648(14) 1.0746(18) 0.9701(12) 0.138(12) Uani 0.5 1 d D . P . .
C3S C 0.6970(12) 0.9123(17) 1.0135(11) 0.037(8) Uani 0.25 1 d D . P . .
C1S C 0.7073(14) 0.9903(11) 0.8418(13) 0.094(8) Uani 0.5 1 d D . P . .
C12S C 0.0946(13) 0.0130(10) 0.5424(15) 0.128(13) Uani 0.5 1 d D . P . .
H12M H 0.0655 0.0084 0.5005 0.192 Uiso 0.5 1 calc R U P . .
H12N H 0.0679 -0.0255 0.5484 0.192 Uiso 0.5 1 calc R U P . .
H12O H 0.1384 0.0111 0.5417 0.192 Uiso 0.5 1 calc R U P . .
C13S C 0.1137(14) 0.0841(13) 0.6005(11) 0.095(8) Uiso 0.5 1 d D . P . .
C14S C 0.1566(11) 0.0908(17) 0.6652(12) 0.120(12) Uani 0.5 1 d D . P . .
H14A H 0.1693 0.1362 0.7017 0.180 Uiso 0.5 1 calc R U P . .
H14B H 0.2001 0.0876 0.6650 0.180 Uiso 0.5 1 calc R U P . .
H14C H 0.1286 0.0529 0.6711 0.180 Uiso 0.5 1 calc R U P . .
N1 N 0.8149(13) 1.0092(17) 1.1252(13) 0.064(9) Uani 0.25 1 d D . P . .
C18S C 0.5077(10) -0.0078(10) 0.7531(11) 0.157(8) Uani 1 1 d . . . . .
C11S C -0.1386(11) 0.3166(11) 0.5374(15) 0.110(11) Uani 0.5 1 d . . P . .
H11C H -0.1384 0.3003 0.5699 0.165 Uiso 0.5 1 calc R U P . .
H11D H -0.1853 0.2884 0.4990 0.165 Uiso 0.5 1 calc R U P . .
H11G H -0.1288 0.3660 0.5575 0.165 Uiso 0.5 1 calc R U P . .
C19S C 0.4230(7) 0.6149(8) 1.0232(6) 0.095(4) Uani 1 1 d D . . . .
O15S O 0.8491(19) 0.5174(17) 0.9449(13) 0.19(3) Uani 0.25 1 d D . P . .
N8S N 0.3056(10) 0.5121(10) 1.0020(8) 0.178(8) Uani 1 1 d D . . . .
C20S C 0.3576(10) 0.5599(10) 1.0125(8) 0.135(7) Uani 1 1 d D . . . .
O13P O 0.0358(14) 0.3321(14) 0.6996(17) 0.115(11) Uani 0.35 1 d . . P . .
C1W C 0.822(2) 0.244(2) 0.6702(19) 0.077(14) Uani 0.25 1 d D . P . .
O13S O 0.2696(16) 0.6696(6) 0.4576(8) 0.126(11) Uani 0.5 1 d . . P . .
O12S O 0.9315(10) 1.0813(12) 1.2929(16) 0.138(9) Uani 0.5 1 d . . P . .
O3SS O 0.1090(12) -0.0442(13) 0.3617(13) 0.098(10) Uani 0.3 1 d . . P H 1
O9P O 0.6398(13) 0.7151(9) 0.5494(9) 0.158(12) Uani 0.5 1 d . . P . .
O8P O 0.9343(16) 0.725(2) 1.1728(15) 0.157(13) Uani 0.4 1 d . . P . .
C20J C 0.862(2) 0.584(2) 0.994(2) 0.060(10) Uiso 0.25 1 d D . P . .
C17P C 0.852(3) 0.308(3) 0.797(3) 0.105(18) Uani 0.25 1 d D . P . .
C133 C 0.867(3) 0.266(3) 0.7417(18) 0.13(2) Uiso 0.25 1 d D . P . .
O6SS O -0.041(2) 0.117(2) 0.398(2) 0.108(12) Uiso 0.25 1 d . . P I 1
O8Y O 0.3103(11) 0.5361(10) 0.5915(10) 0.084(6) Uani 0.4 1 d . . P G 2
O4I O 0.6728(13) 0.4920(13) 0.5182(13) 0.060(7) Uiso 0.25 1 d . . P . .
O100 O 0.5096(14) 0.6844(12) 0.6822(14) 0.175(12) Uani 0.5 1 d . . P J 1
C11I C 0.235(5) 0.575(4) 0.875(5) 0.14(4) Uiso 0.25 1 d D . P B 2
H4 H 0.2203 0.6010 0.8523 0.165 Uiso 0.25 1 calc R U P B 2
H5 H 0.2701 0.6093 0.9211 0.165 Uiso 0.25 1 calc R U P B 2
O9I O 0.661(3) 0.658(3) 0.714(3) 0.151(19) Uiso 0.25 1 d . . P K 1
O6X O 0.382(2) 0.528(2) 0.656(2) 0.200 Uiso 0.4 1 d . U P G 2
O13 O 0.2946(19) 0.330(3) 0.435(3) 0.15(2) Uani 0.25 1 d . . P . .
O12I O 0.558(3) 0.532(2) 0.411(2) 0.13(2) Uani 0.2 1 d . . P . .
O23I O 0.6351(17) 0.489(3) 0.6575(16) 0.128(19) Uani 0.25 1 d . . P L 1
O24I O 0.645(3) 0.597(2) 0.700(2) 0.114(13) Uiso 0.25 1 d . . P M 3
O2W O 0.573(2) 0.566(2) 0.686(2) 0.106(12) Uiso 0.25 1 d . . P N 4
O7' O 0.5432(13) 0.6319(12) 0.3719(13) 0.148(9) Uani 0.5 1 d . . P O 1
C103 C 0.4301(4) 0.0864(4) 0.5584(4) 0.0410(18) Uiso 1 1 d . . . . .
O5X O 0.403(2) 0.6447(15) 0.652(2) 0.22(2) Uani 0.45 1 d . . P G 2
C120 C 0.7167(9) 0.2181(10) 0.9391(11) 0.158(9) Uani 1 1 d . . . . .
H6 H 0.7197 0.1858 0.9564 0.237 Uiso 1 1 calc R U . E 1
H7 H 0.6736 0.2236 0.9368 0.237 Uiso 1 1 calc R U . E 1
H9 H 0.7586 0.2639 0.9685 0.237 Uiso 1 1 calc R U . E 1
C9 C 0.5816(18) 0.7067(18) 0.5571(17) 0.119(10) Uiso 0.5 1 d . . P . .
C117 C 0.6454(5) 0.2528(5) 0.8410(5) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.6410 0.2691 0.8832 0.063 Uiso 1 1 calc R U . . .
H3 H 0.6027 0.2075 0.8083 0.063 Uiso 1 1 calc R U . . .
C118 C 0.7085(7) 0.2402(7) 0.8518(7) 0.090(4) Uani 1 1 d . . . . .
H10 H 0.7510 0.2862 0.8822 0.107 Uiso 1 1 calc R U . E 1
H11H H 0.7111 0.2217 0.8088 0.107 Uiso 1 1 calc R U . E 1
O12X O -0.071(3) 0.113(3) 0.346(3) 0.129(16) Uiso 0.25 1 d . . P P 2
C40 C 0.9226(13) 1.1321(11) 0.8598(11) 0.200 Uiso 1 1 d D U . . .
H40A H 0.9026 1.1516 0.8336 0.300 Uiso 1 1 calc R U . . .
H40B H 0.9716 1.1665 0.8924 0.300 Uiso 1 1 calc R U . . .
H40C H 0.8939 1.1209 0.8827 0.300 Uiso 1 1 calc R U . . .
O6G O 0.5341(16) 0.6840(18) 0.3701(15) 0.169(10) Uiso 0.5 1 d . . P Q 2
C12G C 0.468(3) 0.676(3) 0.492(3) 0.16(2) Uiso 0.35 1 d . . P R 1
O16G O 0.418(3) 0.672(3) 0.517(3) 0.209(19) Uiso 0.35 1 d . . P R 1
C10G C 0.5425(19) 0.7319(19) 0.3557(18) 0.085(11) Uiso 0.5 1 d . . P . .
O19G O 0.3761(11) 0.5816(14) 0.3654(15) 0.192(16) Uani 0.5 1 d . . P . .
O20V O 0.3100(8) 0.6641(9) 0.4735(9) 0.061(5) Uiso 0.5 1 d . . P . .
O14B O -0.0899(19) 0.104(3) 0.389(3) 0.16(2) Uani 0.25 1 d . . P S 3
C13' C 0.3259(12) 0.1557(16) 0.8204(16) 0.045(8) Uani 0.25 1 d D . P D 2
H13H H 0.2818 0.1396 0.7815 0.054 Uiso 0.25 1 calc R U P D 2
H13I H 0.3275 0.1934 0.8585 0.054 Uiso 0.25 1 calc R U P D 2
C13X C 0.317(4) 0.094(3) 0.835(4) 0.200 Uiso 0.25 1 d D U P D 2
H13J H 0.3234 0.0583 0.8017 0.240 Uiso 0.25 1 calc R U P D 2
H13K H 0.2695 0.0723 0.8321 0.240 Uiso 0.25 1 calc R U P D 2
C12X C 0.3878(5) 0.1891(5) 0.8075(4) 0.058(2) Uani 0.25 1 d D . P D 2
H12P H 0.3922 0.1508 0.7754 0.070 Uiso 0.25 1 calc R U P D 2
H12Q H 0.4316 0.2139 0.8495 0.070 Uiso 0.25 1 calc R U P D 2
O16N O 0.465(3) 0.683(4) 0.413(3) 0.200 Uiso 0.25 1 d . U P T 1
C132 C 0.4474(16) 0.1262(15) 0.8903(16) 0.200 Uiso 0.75 1 d D U P D 1
H13E H 0.4400 0.0930 0.9075 0.300 Uiso 0.75 1 calc R U P D 1
H13F H 0.4984 0.1568 0.9090 0.300 Uiso 0.75 1 calc R U P D 1
H13G H 0.4279 0.1003 0.8419 0.300 Uiso 0.75 1 calc R U P D 1
O20L O 0.616(3) 0.619(3) 0.695(2) 0.110(13) Uiso 0.25 1 d . . P U 2
O6M O 0.2739(15) 0.3663(14) 0.4393(14) 0.059(7) Uiso 0.25 1 d . . P . .
C20K C 0.883(3) 0.635(2) 1.037(2) 0.081(14) Uani 0.25 1 d . . P . .
C13Y C 0.375(5) 0.124(5) 0.905(4) 0.200 Uiso 0.25 1 d D U P D 2
H13L H 0.3734 0.0852 0.9140 0.300 Uiso 0.25 1 calc R U P D 2
H13M H 0.3662 0.1566 0.9373 0.300 Uiso 0.25 1 calc R U P D 2
H13N H 0.4219 0.1485 0.9076 0.300 Uiso 0.25 1 calc R U P D 2
O25P O 0.918(3) 0.284(5) 0.791(3) 0.27(4) Uiso 0.25 1 d D . P . .
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'
Ga Ga 0.2307 1.6083 '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'
Tl Tl -2.8358 9.6688 '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
O15 Ga1 O1 93.8(2) . .
O15 Ga1 O2 179.0(2) . .
O1 Ga1 O2 86.6(2) . .
O15 Ga1 O14 86.0(2) . .
O1 Ga1 O14 178.0(2) . .
O2 Ga1 O14 93.7(2) . .
O15 Ga1 O38 92.4(3) . .
O1 Ga1 O38 92.7(2) . .
O2 Ga1 O38 86.6(3) . .
O14 Ga1 O38 89.4(2) . .
O15 Ga1 O37 93.5(3) . .
O1 Ga1 O37 93.3(3) . .
O2 Ga1 O37 87.4(3) . .
O14 Ga1 O37 84.7(3) . .
O38 Ga1 O37 171.3(3) . .
C3 O1 Ga1 110.3(4) . .
C2 C1 C6 122.9(7) . .
O39 Ga2 O26 91.8(3) . .
O39 Ga2 O14 92.8(3) . .
O26 Ga2 O14 96.2(2) . .
O39 Ga2 O1XC 93.6(3) . .
O26 Ga2 O1XC 174.1(2) . .
O14 Ga2 O1XC 85.9(2) . .
O39 Ga2 O27 94.1(3) . .
O26 Ga2 O27 85.5(2) . .
O14 Ga2 O27 172.8(2) . .
O1XC Ga2 O27 91.8(2) . .
O39 Ga2 O40 176.9(3) . .
O26 Ga2 O40 87.6(3) . .
O14 Ga2 O40 90.3(2) . .
O1XC Ga2 O40 86.9(2) . .
O27 Ga2 O40 82.8(2) . .
C4 O2 Ga3 105.6(4) . .
C4 O2 Ga1 105.7(4) . .
Ga3 O2 Ga1 145.4(3) . .
C1 C2 C3 118.1(7) . .
C1 C2 C28 124.6(7) . .
C3 C2 C28 117.3(7) . .
O25 Ga3 O3 93.9(2) . .
O25 Ga3 O2 175.8(3) . .
O3 Ga3 O2 87.4(2) . .
O25 Ga3 O26 85.5(2) . .
O3 Ga3 O26 177.0(3) . .
O2 Ga3 O26 93.5(2) . .
O25 Ga3 O41 95.6(3) . .
O3 Ga3 O41 92.1(3) . .
O2 Ga3 O41 88.3(3) . .
O26 Ga3 O41 85.0(3) . .
O25 Ga3 O42 90.9(3) . .
O3 Ga3 O42 92.3(3) . .
O2 Ga3 O42 85.1(3) . .
O26 Ga3 O42 90.7(3) . .
O41 Ga3 O42 171.9(3) . .
C5 O3 Ga3 109.9(5) . .
O1 C3 C4 117.1(7) . .
O1 C3 C2 124.3(6) . .
C4 C3 C2 118.5(7) . .
O30 Ga4 O9 93.7(2) . 2_666
O30 Ga4 O8 177.9(3) . 2_666
O9 Ga4 O8 86.8(2) 2_666 2_666
O30 Ga4 O29 85.9(2) . .
O9 Ga4 O29 176.8(2) 2_666 .
O8 Ga4 O29 93.7(2) 2_666 .
O30 Ga4 O44 90.7(3) . .
O9 Ga4 O44 93.3(2) 2_666 .
O8 Ga4 O44 87.2(3) 2_666 .
O29 Ga4 O44 89.9(2) . .
O30 Ga4 O43 93.7(3) . .
O9 Ga4 O43 92.9(3) 2_666 .
O8 Ga4 O43 88.3(3) 2_666 .
O29 Ga4 O43 83.9(3) . .
O44 Ga4 O43 172.2(3) . .
O2 C4 C3 118.5(7) . .
O2 C4 C5 118.7(7) . .
C3 C4 C5 122.8(7) . .
O28 Ga5 O23 177.4(2) . .
O28 Ga5 O24 91.3(2) . .
O23 Ga5 O24 86.5(2) . .
O28 Ga5 O29 86.8(2) . .
O23 Ga5 O29 95.3(2) . .
O24 Ga5 O29 176.9(2) . .
O28 Ga5 O45 93.6(2) . .
O23 Ga5 O45 87.8(3) . .
O24 Ga5 O45 92.9(2) . .
O29 Ga5 O45 89.7(2) . .
O28 Ga5 O46 88.3(2) . .
O23 Ga5 O46 90.3(3) . .
O24 Ga5 O46 88.4(2) . .
O29 Ga5 O46 89.0(2) . .
O45 Ga5 O46 177.6(2) . .
O3 C5 C6 123.5(7) . .
O3 C5 C4 117.0(7) . .
C6 C5 C4 119.4(7) . .
O7 Ga6 O22 93.9(2) 2_666 .
O7 Ga6 O8 86.9(2) 2_666 2_666
O22 Ga6 O8 178.3(3) . 2_666
O7 Ga6 O23 175.7(3) 2_666 .
O22 Ga6 O23 85.5(2) . .
O8 Ga6 O23 93.8(2) 2_666 .
O7 Ga6 O48 94.4(3) 2_666 .
O22 Ga6 O48 91.8(3) . .
O8 Ga6 O48 86.6(3) 2_666 .
O23 Ga6 O48 89.8(3) . .
O7 Ga6 O47 91.8(3) 2_666 .
O22 Ga6 O47 94.8(3) . .
O8 Ga6 O47 86.7(3) 2_666 .
O23 Ga6 O47 84.0(3) . .
O48 Ga6 O47 170.5(3) . .
C5 C6 C1 118.3(7) . .
C5 C6 C7 118.9(7) . .
C1 C6 C7 122.8(7) . .
C17 O7 Ga6 110.2(5) . 2_666
C6 C7 C29 113.9(7) . .
C6 C7 C9K 109.0(6) . .
C29 C7 C9K 113.6(7) . .
C18 O8 Ga4 105.4(5) . 2_666
C18 O8 Ga6 106.8(5) . 2_666
Ga4 O8 Ga6 145.6(3) 2_666 2_666
C9K C8 C13 125.1(7) . .
C19 O9 Ga4 110.0(5) . 2_666
C8 C9K C10 116.4(7) . .
C8 C9K C7 123.6(7) . .
C10 C9K C7 120.0(7) . .
C11 C10 O4 117.1(7) . .
C11 C10 C9K 119.8(7) . .
O4 C10 C9K 123.0(7) . .
C12 C11 C10 122.9(7) . .
C12 C11 O5 119.7(7) . .
C10 C11 O5 117.3(7) . .
C11 C12 O6 116.9(7) . .
C11 C12 C13 119.3(8) . .
O6 C12 C13 123.9(7) . .
C8 C13 C12 116.6(7) . .
C8 C13 C14 123.1(7) . .
C12 C13 C14 120.2(7) . .
C48 O14 Ga2 107.5(4) . .
C48 O14 Ga1 107.4(4) . .
Ga2 O14 Ga1 141.4(3) . .
C16 C14 C41 113.7(6) . .
C16 C14 C13 109.9(6) . .
C41 C14 C13 113.0(6) . .
C49 O15 Ga1 111.4(4) . .
C20 C15 C16 123.7(8) . .
C17 C16 C15 117.2(7) . .
C17 C16 C14 119.8(7) . .
C15 C16 C14 123.0(7) . .
O7 C17 C16 123.6(7) . .
O7 C17 C18 116.9(7) . .
C16 C17 C18 119.5(7) . .
O8 C18 C19 119.5(7) . .
O8 C18 C17 118.2(7) . .
C19 C18 C17 122.2(7) . .
O9 C19 C18 116.9(7) . .
O9 C19 C20 123.7(7) . .
C18 C19 C20 119.5(7) . .
C15 C20 C19 117.8(7) . .
C15 C20 C21 122.7(7) . .
C19 C20 C21 119.4(7) . .
C23 C21 C37 114.5(7) . .
C23 C21 C20 111.6(6) . .
C37 C21 C20 112.4(7) . .
C56 O22 Ga6 112.0(5) . .
C27 C22 C23 124.5(7) . .
C55 O23 Ga5 107.5(5) . .
C55 O23 Ga6 107.3(5) . .
Ga5 O23 Ga6 143.2(3) . .
C22 C23 C24 117.7(7) . .
C22 C23 C21 122.8(7) . .
C24 C23 C21 119.1(7) . .
C54 O24 Ga5 110.6(5) . .
C25 C24 O10 117.7(7) . .
C25 C24 C23 117.9(7) . .
O10 C24 C23 124.4(7) . .
C90 O25 Ga3 112.1(5) . .
C24 C25 C26 124.6(7) . .
C24 C25 O11 118.8(7) . .
C26 C25 O11 116.5(7) . .
C89 O26 Ga2 108.8(5) . .
C89 O26 Ga3 107.3(5) . .
Ga2 O26 Ga3 142.6(3) . .
C25 C26 O12 117.3(7) . .
C25 C26 C27 117.4(7) . .
O12 C26 C27 125.2(7) . .
C94 O27 Ga2 110.5(4) . .
C22 C27 C26 117.6(7) . .
C22 C27 C28 124.5(7) . .
C26 C27 C28 117.9(7) . .
C112 O28 Ga5 110.4(4) . .
C33 C28 C2 111.6(6) . .
C33 C28 C27 114.4(6) . .
C2 C28 C27 108.6(6) . .
C113 O29 Ga5 107.1(5) . .
C113 O29 Ga4 106.2(5) . .
Ga5 O29 Ga4 141.8(3) . .
C7 C29 C30 113.5(7) . .
C114 O30 Ga4 110.5(4) . .
C28 C33 C34 113.4(7) . .
C38 C37 C21 114.5(8) . .
C42 C41 C14 113.7(6) . .
C50 C45 C46 124.0(8) . .
C47 C46 C45 116.7(7) . .
C47 C46 C51 120.6(7) . .
C45 C46 C51 122.6(7) . .
C48 C47 C46 120.9(7) . .
C48 C47 O1XC 114.2(7) . .
C46 C47 O1XC 124.9(7) . .
C47 C48 O14 121.6(7) . .
C47 C48 C49 122.2(7) . .
O14 C48 C49 116.1(7) . .
O15 C49 C50 124.3(7) . .
O15 C49 C48 117.5(7) . .
C50 C49 C48 118.0(7) . .
C45 C50 C49 118.1(7) . .
C45 C50 C72 122.9(7) . .
C49 C50 C72 118.9(7) . .
C11I C51 C53 111(4) . .
C53 C51 C73 114.6(8) . .
C11I C51 C46 102(4) . .
C53 C51 C46 110.6(6) . .
C73 C51 C46 112.3(7) . .
C53 C52 C57 125.0(7) . .
C52 C53 C54 117.3(7) . .
C52 C53 C51 121.8(7) . .
C54 C53 C51 120.7(7) . .
O24 C54 C53 125.5(7) . .
O24 C54 C55 115.1(7) . .
C53 C54 C55 119.3(7) . .
O23 C55 C54 120.2(7) . .
O23 C55 C56 117.1(7) . .
C54 C55 C56 122.5(7) . .
O22 C56 C57 125.0(7) . .
O22 C56 C55 116.4(7) . .
C57 C56 C55 118.6(7) . .
C56 C57 C52 117.0(7) . .
C56 C57 C58 119.5(7) . .
C52 C57 C58 123.3(7) . .
C60 C58 C57 110.8(6) . .
C60 C58 C77 115.6(6) . .
C57 C58 C77 111.5(7) . .
C64 C59 C60 122.4(8) . .
C61 C60 C59 117.0(8) . .
C61 C60 C58 119.7(7) . .
C59 C60 C58 123.2(7) . .
C62 C61 O21 114.3(7) . .
C62 C61 C60 121.4(7) . .
O21 C61 C60 124.2(8) . .
C61 C62 O20 120.5(8) . .
C61 C62 C63 120.4(8) . .
O20 C62 C63 119.0(8) . .
C64 C63 O19 121.4(7) . .
C64 C63 C62 120.1(8) . .
O19 C63 C62 118.5(8) . .
C63 C64 C59 118.7(7) . .
C63 C64 C65 118.5(7) . .
C59 C64 C65 122.8(8) . .
C81 C65 C64 113.5(7) . .
C81 C65 C67 112.4(7) . .
C64 C65 C67 112.2(6) . .
C71 C66 C67 122.8(7) . .
C68 C67 C66 117.9(8) . .
C68 C67 C65 121.0(8) . .
C66 C67 C65 121.1(7) . .
O18 C68 C69 119.2(8) . .
O18 C68 C67 121.0(8) . .
C69 C68 C67 119.7(8) . .
O17 C69 C70 120.8(8) . .
O17 C69 C68 118.9(8) . .
C70 C69 C68 120.3(8) . .
C71 C70 C69 121.5(8) . .
C71 C70 O16 123.8(8) . .
C69 C70 O16 114.7(7) . .
C66 C71 C70 117.8(7) . .
C66 C71 C72 121.5(7) . .
C70 C71 C72 120.7(7) . .
C71 C72 C85 114.6(7) . .
C71 C72 C50 109.6(6) . .
C85 C72 C50 113.8(6) . .
C74 C73 C51 113.0(8) . .
C58 C77 C78 113.4(7) . .
C65 C81 C82 113.8(9) . .
C86 C85 C72 113.1(7) . .
O26 C89 C94 120.2(8) . .
O26 C89 C90 117.5(7) . .
C94 C89 C90 122.3(7) . .
O25 C90 C91 125.1(7) . .
O25 C90 C89 116.6(7) . .
C91 C90 C89 118.3(7) . .
C92 C91 C90 117.6(7) . .
C92 C91 C95 123.8(7) . .
C90 C91 C95 118.6(7) . .
C91 C92 C93 125.4(7) . .
C94 C93 C92 115.9(7) . .
C94 C93 C116 119.5(7) . .
C92 C93 C116 124.4(7) . .
O27 C94 C89 114.6(7) . .
O27 C94 C93 124.9(7) . .
C89 C94 C93 120.5(8) . .
C91 C95 C117 113.8(7) . .
C91 C95 C101 109.8(6) . .
C117 C95 C101 114.6(7) . .
C97 C96 C101 121.9(8) . .
C96 C97 C98 118.7(8) . .
C96 C97 C102 121.2(7) . .
C98 C97 C102 120.1(8) . .
O34 C98 C99 117.8(8) . .
O34 C98 C97 121.9(8) . .
C99 C98 C97 120.3(8) . .
O35 C99 C100 120.4(8) . .
O35 C99 C98 119.8(8) . .
C100 C99 C98 119.8(8) . .
C101 C100 O36 124.2(8) . .
C101 C100 C99 120.9(7) . .
O36 C100 C99 114.9(8) . .
C100 C101 C96 118.4(8) . .
C100 C101 C95 121.6(7) . .
C96 C101 C95 120.0(7) . .
C121 C102 C97 110.8(7) . .
C121 C102 C108 112.0(7) . .
C97 C102 C108 110.2(6) . .
C105 C104 C103 117.0(8) . .
C105 C104 C109 119.5(7) . .
C103 C104 C109 123.5(7) . .
C106 C105 O31 114.5(7) . .
C106 C105 C104 121.5(8) . .
O31 C105 C104 124.1(7) . .
O32 C106 C105 120.8(8) . .
O32 C106 C107 118.6(8) . .
C105 C106 C107 120.6(8) . .
O33 C107 C108 122.0(8) . .
O33 C107 C106 118.4(8) . .
C108 C107 C106 119.5(8) . .
C103 C108 C107 118.2(8) . .
C103 C108 C102 123.2(7) . .
C107 C108 C102 118.6(8) . .
C104 C109 C115 108.4(6) . .
C104 C109 C125 114.2(7) . .
C115 C109 C125 112.6(6) . .
C111 C110 C115 121.7(7) . .
C112 C111 C110 117.6(7) . .
C112 C111 C116 120.0(7) . .
C110 C111 C116 122.3(7) . .
C111 C112 C113 120.5(7) . .
C111 C112 O28 124.6(7) . .
C113 C112 O28 114.8(7) . .
C114 C113 C112 121.6(7) . .
C114 C113 O29 117.7(7) . .
C112 C113 O29 120.7(7) . .
C115 C114 C113 120.8(7) . .
C115 C114 O30 122.2(7) . .
C113 C114 O30 116.8(7) . .
C114 C115 C110 117.7(7) . .
C114 C115 C109 120.9(7) . .
C110 C115 C109 121.4(7) . .
C111 C116 C93 110.9(6) . .
C111 C116 C129 113.3(6) . .
C93 C116 C129 112.4(7) . .
C122 C121 C102 111.0(7) . .
C126 C125 C109 111.2(7) . .
C130 C129 C116 115.0(8) . .
C41 C42 C43 113.6(7) . .
C35 C34 C33 112.3(7) . .
C78 C79 C80 113.0(8) . .
C34 C35 C36 112.9(8) . .
C73 C74 C75 111.1(8) . .
C75 C74 C11I 111.4(13) . .
C44 C43 C42 113.4(8) . .
C87 C86 C85 112.0(8) . .
C39 C38 C37 116.7(11) . .
C79 C78 C77 113.3(7) . .
C128 C127 C126 110.2(10) . .
C31 C30 C29 115.0(9) . .
C121 C122 C123 112.4(8) . .
C30 C31 C32 110.4(10) . .
C88 C87 C86 111.7(9) . .
C127 C126 C125 114.8(9) . .
C122 C123 C124 108.0(10) . .
C76 C75 C74 115.2(11) . .
C83 C82 C81 118.6(13) . .
C120 C19' C118 109.8(14) . .
C131 C130 C129 116.0(11) . .
C38 C39 C40 114.8(17) . .
C82 C83 C84 101.1(17) . .
O1V N10S O3V 122.8(10) . .
O1V N10S O2V 117.9(9) . .
O3V N10S O2V 119.2(9) . .
C130 C131 C132 110.6(18) . .
C47 O1XC Ga2 110.6(4) . .
C10G Tl2 O6G 36(4) 2_666 2_666
C10G Tl2 O16N 86(4) 2_666 2_666
O8Y Tl2I O6X 42.9(10) . .
O8Y Tl2I O5X 49.1(9) . .
O6X Tl2I O5X 56.6(10) . .
N4S C5S C18S 174.5(18) . .
N2S C2S C1S 168(3) . .
O8S C7S C11S 113(2) . .
O8S C7S C6S 126(2) . .
C11S C7S C6S 122(2) . .
O7S C9S C8S 120(2) . .
N1 C4H C3S 175(4) . .
O3S C13S C14S 132(2) . .
O3S C13S C12S 118(2) . .
C14S C13S C12S 110(2) . .
N8S C20S C19S 176(2) . .
C20K C20J O15S 168(5) . .
C133 C17P O25P 43.4(19) . .
O25P C133 C17P 78(5) . .
O25P C133 C1W 159(7) . .
C17P C133 C1W 121(5) . .
C51 C11I C74 100(4) . .
C108 C103 C104 123.2(8) . .
C118 C117 C95 115.6(9) . .
C117 C118 C19' 118.7(12) . .
C10G O6G Tl2 16.2(18) . 2_666
Tl2 C10G O6G 127(6) 2_666 .
C13' C13X C13Y 108(3) . .
C133 O25P C17P 59(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 O15 1.890(5) .
Ga1 O1 1.902(5) .
Ga1 O2 1.991(5) .
Ga1 O14 1.993(5) .
Ga1 O38 2.017(6) .
Ga1 O37 2.043(6) .
O1 C3 1.348(9) .
C1 C2 1.401(11) .
C1 C6 1.411(10) .
Ga2 O39 1.921(6) .
Ga2 O26 1.944(6) .
Ga2 O14 1.958(5) .
Ga2 O1XC 1.969(5) .
Ga2 O27 1.973(5) .
Ga2 O40 2.036(6) .
O2 C4 1.381(9) .
O2 Ga3 1.978(5) .
C2 C3 1.419(11) .
C2 C28 1.534(10) .
Ga3 O25 1.892(5) .
Ga3 O3 1.896(6) .
Ga3 O26 1.994(6) .
Ga3 O41 2.036(7) .
Ga3 O42 2.051(6) .
O3 C5 1.353(9) .
C3 C4 1.397(10) .
Ga4 O30 1.895(5) .
Ga4 O9 1.902(5) 2_666
Ga4 O8 1.971(5) 2_666
Ga4 O29 2.002(6) .
Ga4 O44 2.043(6) .
Ga4 O43 2.061(6) .
O4 C10 1.399(10) .
C4 C5 1.398(11) .
Ga5 O28 1.950(5) .
Ga5 O23 1.954(5) .
Ga5 O24 1.961(5) .
Ga5 O29 1.965(5) .
Ga5 O45 1.975(6) .
Ga5 O46 2.000(6) .
O5 C11 1.414(10) .
C5 C6 1.390(11) .
Ga6 O7 1.905(5) 2_666
Ga6 O22 1.910(5) .
Ga6 O8 1.982(5) 2_666
Ga6 O23 1.987(6) .
Ga6 O48 2.020(6) .
Ga6 O47 2.081(7) .
O6 C12 1.390(10) .
C6 C7 1.524(11) .
O7 C17 1.364(9) .
O7 Ga6 1.905(5) 2_666
C7 C29 1.531(10) .
C7 C9K 1.532(11) .
O8 C18 1.373(9) .
O8 Ga4 1.972(5) 2_666
O8 Ga6 1.982(5) 2_666
C8 C9K 1.372(11) .
C8 C13 1.382(11) .
O9 C19 1.345(9) .
O9 Ga4 1.902(5) 2_666
C9K C10 1.415(11) .
O10 C24 1.385(9) .
C10 C11 1.365(11) .
O11 C25 1.444(10) .
C11 C12 1.364(11) .
O12 C26 1.405(9) .
C12 C13 1.415(11) .
C13 C14 1.550(11) .
O14 C48 1.390(9) .
C14 C16 1.512(11) .
C14 C41 1.542(9) .
O15 C49 1.362(9) .
C15 C20 1.395(11) .
C15 C16 1.406(11) .
O16 C70 1.393(10) .
C16 C17 1.397(11) .
O17 C69 1.368(10) .
C17 C18 1.408(11) .
O18 C68 1.360(10) .
C18 C19 1.379(11) .
O19 C63 1.393(10) .
C19 C20 1.404(11) .
O20 C62 1.384(10) .
C20 C21 1.529(11) .
O21 C61 1.395(9) .
C21 C23 1.519(11) .
C21 C37 1.525(10) .
O22 C56 1.343(9) .
C22 C27 1.367(11) .
C22 C23 1.382(10) .
O23 C55 1.392(9) .
C23 C24 1.403(10) .
O24 C54 1.375(9) .
C24 C25 1.359(11) .
O25 C90 1.346(9) .
C25 C26 1.388(11) .
O26 C89 1.370(9) .
C26 C27 1.411(11) .
O27 C94 1.376(9) .
C27 C28 1.545(11) .
O28 C112 1.405(9) .
C28 C33 1.525(9) .
O29 C113 1.398(9) .
C29 C30 1.552(11) .
O30 C114 1.393(9) .
O31 C105 1.380(10) .
O32 C106 1.365(10) .
O33 C107 1.379(10) .
C33 C34 1.537(10) .
O34 C98 1.389(11) .
O35 C99 1.373(10) .
O36 C100 1.386(10) .
C37 C38 1.521(11) .
C41 C42 1.504(9) .
C45 C50 1.390(11) .
C45 C46 1.391(10) .
C46 C47 1.389(11) .
C46 C51 1.550(10) .
C47 C48 1.369(11) .
C47 O1XC 1.402(9) .
C48 C49 1.403(10) .
C49 C50 1.402(11) .
C50 C72 1.541(10) .
C51 C11I 1.46(2) .
C51 C53 1.507(10) .
C51 C73 1.546(10) .
C52 C53 1.387(11) .
C52 C57 1.408(11) .
C53 C54 1.397(10) .
C54 C55 1.397(11) .
C55 C56 1.412(11) .
C56 C57 1.404(10) .
C57 C58 1.526(11) .
C58 C60 1.490(11) .
C58 C77 1.538(10) .
C59 C64 1.398(11) .
C59 C60 1.403(11) .
C60 C61 1.402(11) .
C61 C62 1.381(12) .
C62 C63 1.396(12) .
C63 C64 1.388(12) .
C64 C65 1.529(11) .
C65 C81 1.518(10) .
C65 C67 1.544(12) .
C66 C71 1.373(11) .
C66 C67 1.419(11) .
C67 C68 1.396(12) .
C68 C69 1.393(12) .
C69 C70 1.391(12) .
C70 C71 1.385(11) .
C71 C72 1.525(11) .
C72 C85 1.537(10) .
C73 C74 1.531(13) .
C77 C78 1.543(10) .
C81 C82 1.524(12) .
C85 C86 1.529(10) .
C89 C94 1.393(12) .
C89 C90 1.403(12) .
C90 C91 1.402(10) .
C91 C92 1.389(11) .
C91 C95 1.525(11) .
C92 C93 1.397(11) .
C93 C94 1.394(10) .
C93 C116 1.516(11) .
C95 C117 1.532(11) .
C95 C101 1.543(11) .
C96 C97 1.376(12) .
C96 C101 1.413(11) .
C97 C98 1.400(12) .
C97 C102 1.543(11) .
C98 C99 1.398(12) .
C99 C100 1.392(12) .
C100 C101 1.380(11) .
C102 C121 1.533(10) .
C102 C108 1.551(11) .
C104 C105 1.399(11) .
C104 C103 1.399(11) .
C104 C109 1.534(12) .
C105 C106 1.366(12) .
C106 C107 1.406(13) .
C107 C108 1.403(12) .
C108 C103 1.383(11) .
C109 C115 1.546(11) .
C109 C125 1.552(10) .
C110 C111 1.421(10) .
C110 C115 1.421(11) .
C111 C112 1.374(11) .
C111 C116 1.506(10) .
C112 C113 1.387(11) .
C113 C114 1.376(11) .
C114 C115 1.370(11) .
C116 C129 1.553(10) .
C121 C122 1.510(11) .
C125 C126 1.524(10) .
C129 C130 1.533(13) .
C42 C43 1.514(10) .
C34 C35 1.496(11) .
C79 C78 1.497(11) .
C79 C80 1.529(11) .
C35 C36 1.536(11) .
C74 C75 1.532(12) .
C74 C11I 1.86(9) .
C43 C44 1.512(11) .
C86 C87 1.516(11) .
C38 C39 1.39(2) .
C127 C128 1.483(13) .
C127 C126 1.508(11) .
C30 C31 1.501(11) .
C122 C123 1.530(12) .
C31 C32 1.528(14) .
C87 C88 1.507(12) .
C123 C124 1.574(13) .
C75 C76 1.528(14) .
C82 C83 1.496(16) .
C19' C120 1.34(2) .
C19' C118 1.475(18) .
C130 C131 1.510(15) .
C39 C40 1.573(16) .
C83 C84 1.534(17) .
O1V N10S 1.212(10) .
O2V N10S 1.301(10) .
N10S O3V 1.214(10) .
C131 C132 1.523(17) .
Tl1 O9I 2.46(6) .
Tl2 C10G 0.58(3) 2_666
Tl2 O6G 1.66(4) 2_666
Tl2 O16N 2.66(7) 2_666
Tl2I O8Y 2.67(2) .
Tl2I O6X 2.74(4) .
Tl2I O5X 2.77(3) .
N4S C5S 1.115(16) .
C5S C18S 1.46(2) .
O7S C9S 1.321(18) .
O8S C7S 1.29(3) .
O3S C13S 1.299(17) .
C2S N2S 1.194(13) .
C2S C1S 1.448(14) .
C7S C11S 1.49(4) .
C7S C6S 1.55(4) .
C8S C9S 1.40(3) .
C4H N1 1.202(19) .
C4H C3S 1.480(18) .
C12S C13S 1.551(18) .
C13S C14S 1.502(18) .
C19S C20S 1.473(15) .
O15S C20J 1.44(2) .
N8S C20S 1.199(15) .
C1W C133 1.52(2) .
O13S O20V 0.93(3) .
O12S O12X 1.26(5) 1_666
O9P C9 1.31(4) .
C20J C20K 1.09(5) .
C17P C133 1.51(2) .
C17P O25P 1.72(9) .
C133 O25P 1.21(2) .
O13 O6M 1.06(5) .
O23I O19G 1.42(6) 2_666
C117 C118 1.474(14) .
O12X O12S 1.26(5) 1_444
O6G C10G 1.24(4) .
O6G Tl2 1.66(3) 2_666
C12G O16G 1.38(7) .
C10G Tl2 0.58(3) 2_666
O19G O23I 1.42(6) 2_666
C13' C13X 1.53(2) .
C13X C13Y 1.54(2) .
O16N Tl2 2.66(7) 2_666
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
C6 C1 C2 C3 -0.4(11) .
C6 C1 C2 C28 -179.1(7) .
O25 Ga3 O3 C5 -165.6(5) .
O2 Ga3 O3 C5 10.5(5) .
O41 Ga3 O3 C5 98.6(5) .
O42 Ga3 O3 C5 -74.5(5) .
Ga1 O1 C3 C4 10.4(8) .
Ga1 O1 C3 C2 -172.2(6) .
C1 C2 C3 O1 -178.1(7) .
C28 C2 C3 O1 0.8(11) .
C1 C2 C3 C4 -0.7(11) .
C28 C2 C3 C4 178.1(7) .
Ga3 O2 C4 C3 -173.0(6) .
Ga1 O2 C4 C3 -7.9(9) .
Ga3 O2 C4 C5 7.2(9) .
Ga1 O2 C4 C5 172.3(6) .
O1 C3 C4 O2 -1.3(11) .
C2 C3 C4 O2 -178.8(7) .
O1 C3 C4 C5 178.5(7) .
C2 C3 C4 C5 1.0(12) .
Ga3 O3 C5 C6 172.2(6) .
Ga3 O3 C5 C4 -9.2(9) .
O2 C4 C5 O3 1.0(12) .
C3 C4 C5 O3 -178.8(7) .
O2 C4 C5 C6 179.7(7) .
C3 C4 C5 C6 -0.1(13) .
O3 C5 C6 C1 177.6(7) .
C4 C5 C6 C1 -1.0(11) .
O3 C5 C6 C7 -0.1(12) .
C4 C5 C6 C7 -178.7(7) .
C2 C1 C6 C5 1.3(11) .
C2 C1 C6 C7 178.9(7) .
C5 C6 C7 C29 -133.6(8) .
C1 C6 C7 C29 48.8(10) .
C5 C6 C7 C9K 98.4(8) .
C1 C6 C7 C9K -79.2(9) .
C13 C8 C9K C10 -2.6(12) .
C13 C8 C9K C7 -179.5(7) .
C6 C7 C9K C8 95.0(8) .
C29 C7 C9K C8 -33.2(11) .
C6 C7 C9K C10 -81.8(9) .
C29 C7 C9K C10 150.0(8) .
C8 C9K C10 C11 1.5(12) .
C7 C9K C10 C11 178.5(7) .
C8 C9K C10 O4 178.9(7) .
C7 C9K C10 O4 -4.0(12) .
O4 C10 C11 C12 -178.1(8) .
C9K C10 C11 C12 -0.5(13) .
O4 C10 C11 O5 5.3(12) .
C9K C10 C11 O5 -177.1(8) .
C10 C11 C12 O6 178.8(8) .
O5 C11 C12 O6 -4.7(12) .
C10 C11 C12 C13 0.4(13) .
O5 C11 C12 C13 176.9(8) .
C9K C8 C13 C12 2.5(12) .
C9K C8 C13 C14 -179.2(7) .
C11 C12 C13 C8 -1.3(12) .
O6 C12 C13 C8 -179.6(7) .
C11 C12 C13 C14 -179.6(7) .
O6 C12 C13 C14 2.1(12) .
C8 C13 C14 C16 -98.8(9) .
C12 C13 C14 C16 79.4(9) .
C8 C13 C14 C41 29.4(10) .
C12 C13 C14 C41 -152.4(7) .
O1 Ga1 O15 C49 169.3(5) .
O14 Ga1 O15 C49 -8.7(5) .
O38 Ga1 O15 C49 -97.8(5) .
O37 Ga1 O15 C49 75.8(5) .
C20 C15 C16 C17 -2.1(12) .
C20 C15 C16 C14 -179.9(7) .
C41 C14 C16 C17 133.5(8) .
C13 C14 C16 C17 -98.7(9) .
C41 C14 C16 C15 -48.7(11) .
C13 C14 C16 C15 79.1(9) .
Ga6 O7 C17 C16 -174.1(7) 2_666
Ga6 O7 C17 C18 6.4(9) 2_666
C15 C16 C17 O7 -177.3(7) .
C14 C16 C17 O7 0.6(12) .
C15 C16 C17 C18 2.2(12) .
C14 C16 C17 C18 -179.9(8) .
Ga4 O8 C18 C19 8.6(10) 2_666
Ga6 O8 C18 C19 176.4(7) 2_666
Ga4 O8 C18 C17 -175.2(7) 2_666
Ga6 O8 C18 C17 -7.3(10) 2_666
O7 C17 C18 O8 0.9(12) .
C16 C17 C18 O8 -178.6(8) .
O7 C17 C18 C19 177.1(8) .
C16 C17 C18 C19 -2.5(14) .
Ga4 O9 C19 C18 -7.7(9) 2_666
Ga4 O9 C19 C20 172.9(6) 2_666
O8 C18 C19 O9 -1.0(12) .
C17 C18 C19 O9 -177.1(8) .
O8 C18 C19 C20 178.5(7) .
C17 C18 C19 C20 2.4(13) .
C16 C15 C20 C19 2.0(12) .
C16 C15 C20 C21 179.0(7) .
O9 C19 C20 C15 177.4(7) .
C18 C19 C20 C15 -2.1(12) .
O9 C19 C20 C21 0.3(12) .
C18 C19 C20 C21 -179.2(7) .
C15 C20 C21 C23 -76.8(9) .
C19 C20 C21 C23 100.2(8) .
C15 C20 C21 C37 53.4(10) .
C19 C20 C21 C37 -129.7(8) .
C27 C22 C23 C24 -6.2(11) .
C27 C22 C23 C21 -179.8(7) .
C37 C21 C23 C22 -35.3(10) .
C20 C21 C23 C22 93.7(8) .
C37 C21 C23 C24 151.1(7) .
C20 C21 C23 C24 -79.8(9) .
C22 C23 C24 C25 4.8(11) .
C21 C23 C24 C25 178.7(7) .
C22 C23 C24 O10 -177.3(7) .
C21 C23 C24 O10 -3.4(11) .
O3 Ga3 O25 C90 -168.3(5) .
O26 Ga3 O25 C90 8.8(5) .
O41 Ga3 O25 C90 -75.8(6) .
O42 Ga3 O25 C90 99.4(6) .
O10 C24 C25 C26 179.9(7) .
C23 C24 C25 C26 -2.0(12) .
O10 C24 C25 O11 2.6(11) .
C23 C24 C25 O11 -179.3(7) .
C24 C25 C26 O12 177.8(7) .
O11 C25 C26 O12 -4.9(11) .
C24 C25 C26 C27 0.1(12) .
O11 C25 C26 C27 177.4(7) .
C23 C22 C27 C26 4.3(11) .
C23 C22 C27 C28 -178.0(7) .
C25 C26 C27 C22 -1.1(11) .
O12 C26 C27 C22 -178.5(7) .
C25 C26 C27 C28 -179.0(7) .
O12 C26 C27 C28 3.6(11) .
C1 C2 C28 C33 -47.5(10) .
C3 C2 C28 C33 133.8(7) .
C1 C2 C28 C27 79.6(9) .
C3 C2 C28 C27 -99.2(8) .
C22 C27 C28 C33 30.2(11) .
C26 C27 C28 C33 -152.1(7) .
C22 C27 C28 C2 -95.2(8) .
C26 C27 C28 C2 82.5(8) .
C6 C7 C29 C30 172.7(8) .
C9K C7 C29 C30 -61.7(10) .
O9 Ga4 O30 C114 163.4(5) 2_666
O29 Ga4 O30 C114 -13.4(5) .
O44 Ga4 O30 C114 -103.3(5) .
O43 Ga4 O30 C114 70.2(5) .
C2 C28 C33 C34 -175.2(7) .
C27 C28 C33 C34 61.0(10) .
C23 C21 C37 C38 -57.2(11) .
C20 C21 C37 C38 174.1(8) .
C16 C14 C41 C42 -170.9(7) .
C13 C14 C41 C42 63.0(9) .
C50 C45 C46 C47 1.0(11) .
C50 C45 C46 C51 -176.2(7) .
C45 C46 C47 C48 0.7(11) .
C51 C46 C47 C48 177.9(7) .
C45 C46 C47 O1XC -176.9(7) .
C51 C46 C47 O1XC 0.3(11) .
C46 C47 C48 O14 177.3(7) .
O1XC C47 C48 O14 -4.8(11) .
C46 C47 C48 C49 -1.7(12) .
O1XC C47 C48 C49 176.1(7) .
Ga2 O14 C48 C47 5.0(9) .
Ga1 O14 C48 C47 168.2(6) .
Ga2 O14 C48 C49 -175.9(6) .
Ga1 O14 C48 C49 -12.7(8) .
Ga1 O15 C49 C50 -171.4(6) .
Ga1 O15 C49 C48 3.8(8) .
C47 C48 C49 O15 -174.3(7) .
O14 C48 C49 O15 6.6(11) .
C47 C48 C49 C50 1.2(12) .
O14 C48 C49 C50 -178.0(7) .
C46 C45 C50 C49 -1.5(12) .
C46 C45 C50 C72 177.0(7) .
O15 C49 C50 C45 175.6(7) .
C48 C49 C50 C45 0.4(11) .
O15 C49 C50 C72 -3.1(11) .
C48 C49 C50 C72 -178.2(7) .
C47 C46 C51 C11I 159(4) .
C45 C46 C51 C11I -24(4) .
C47 C46 C51 C53 -82.5(9) .
C45 C46 C51 C53 94.6(8) .
C47 C46 C51 C73 148.1(8) .
C45 C46 C51 C73 -34.8(11) .
C57 C52 C53 C54 2.2(12) .
C57 C52 C53 C51 177.3(7) .
C11I C51 C53 C52 23(4) .
C73 C51 C53 C52 38.3(11) .
C46 C51 C53 C52 -89.8(9) .
C11I C51 C53 C54 -162(4) .
C73 C51 C53 C54 -146.7(8) .
C46 C51 C53 C54 85.1(9) .
Ga5 O24 C54 C53 177.5(6) .
Ga5 O24 C54 C55 -2.6(8) .
C52 C53 C54 O24 175.8(7) .
C51 C53 C54 O24 0.6(12) .
C52 C53 C54 C55 -4.1(11) .
C51 C53 C54 C55 -179.3(7) .
Ga5 O23 C55 C54 1.7(9) .
Ga6 O23 C55 C54 -166.2(6) .
Ga5 O23 C55 C56 177.2(6) .
Ga6 O23 C55 C56 9.2(8) .
O24 C54 C55 O23 0.6(11) .
C53 C54 C55 O23 -179.4(7) .
O24 C54 C55 C56 -174.6(7) .
C53 C54 C55 C56 5.3(12) .
Ga6 O22 C56 C57 169.9(6) .
Ga6 O22 C56 C55 -9.3(8) .
O23 C55 C56 O22 -0.4(11) .
C54 C55 C56 O22 174.9(7) .
O23 C55 C56 C57 -179.6(7) .
C54 C55 C56 C57 -4.3(12) .
O22 C56 C57 C52 -177.1(7) .
C55 C56 C57 C52 2.1(11) .
O22 C56 C57 C58 -2.2(12) .
C55 C56 C57 C58 177.0(7) .
C53 C52 C57 C56 -1.2(12) .
C53 C52 C57 C58 -175.9(7) .
C56 C57 C58 C60 -85.8(9) .
C52 C57 C58 C60 88.8(9) .
C56 C57 C58 C77 143.9(7) .
C52 C57 C58 C77 -41.6(10) .
C64 C59 C60 C61 0.6(12) .
C64 C59 C60 C58 177.3(7) .
C57 C58 C60 C61 87.7(9) .
C77 C58 C60 C61 -144.2(8) .
C57 C58 C60 C59 -88.9(9) .
C77 C58 C60 C59 39.2(11) .
C59 C60 C61 C62 -1.5(13) .
C58 C60 C61 C62 -178.3(8) .
C59 C60 C61 O21 -176.3(8) .
C58 C60 C61 O21 6.9(13) .
O21 C61 C62 O20 -6.0(14) .
C60 C61 C62 O20 178.7(9) .
O21 C61 C62 C63 177.5(9) .
C60 C61 C62 C63 2.2(15) .
C61 C62 C63 C64 -2.0(15) .
O20 C62 C63 C64 -178.5(9) .
C61 C62 C63 O19 177.4(9) .
O20 C62 C63 O19 0.8(15) .
O19 C63 C64 C59 -178.2(8) .
C62 C63 C64 C59 1.1(14) .
O19 C63 C64 C65 3.3(13) .
C62 C63 C64 C65 -177.4(8) .
C60 C59 C64 C63 -0.4(12) .
C60 C59 C64 C65 177.9(7) .
C63 C64 C65 C81 141.3(9) .
C59 C64 C65 C81 -37.1(11) .
C63 C64 C65 C67 -89.9(10) .
C59 C64 C65 C67 91.7(9) .
C71 C66 C67 C68 2.9(12) .
C71 C66 C67 C65 -179.3(7) .
C81 C65 C67 C68 -134.9(8) .
C64 C65 C67 C68 95.7(9) .
C81 C65 C67 C66 47.3(10) .
C64 C65 C67 C66 -82.1(9) .
C66 C67 C68 O18 178.1(7) .
C65 C67 C68 O18 0.2(12) .
C66 C67 C68 C69 -2.8(12) .
C65 C67 C68 C69 179.3(7) .
O18 C68 C69 O17 -1.3(13) .
C67 C68 C69 O17 179.5(8) .
O18 C68 C69 C70 -179.5(8) .
C67 C68 C69 C70 1.3(13) .
O17 C69 C70 C71 -178.0(7) .
C68 C69 C70 C71 0.2(13) .
O17 C69 C70 O16 0.5(11) .
C68 C69 C70 O16 178.7(7) .
C67 C66 C71 C70 -1.4(11) .
C67 C66 C71 C72 179.5(7) .
C69 C70 C71 C66 -0.2(12) .
O16 C70 C71 C66 -178.6(7) .
C69 C70 C71 C72 178.9(7) .
O16 C70 C71 C72 0.6(11) .
C66 C71 C72 C85 -45.3(10) .
C70 C71 C72 C85 135.6(8) .
C66 C71 C72 C50 84.0(8) .
C70 C71 C72 C50 -95.1(8) .
C45 C50 C72 C71 -95.8(8) .
C49 C50 C72 C71 82.8(9) .
C45 C50 C72 C85 34.0(11) .
C49 C50 C72 C85 -147.5(8) .
C11I C51 C73 C74 140(18) .
C53 C51 C73 C74 61.8(12) .
C46 C51 C73 C74 -170.9(9) .
C60 C58 C77 C78 170.6(7) .
C57 C58 C77 C78 -61.6(9) .
C64 C65 C81 C82 -172.3(10) .
C67 C65 C81 C82 59.0(12) .
C71 C72 C85 C86 -62.5(10) .
C50 C72 C85 C86 170.3(8) .
Ga2 O26 C89 C94 0.0(10) .
Ga3 O26 C89 C94 -170.2(7) .
Ga2 O26 C89 C90 178.9(6) .
Ga3 O26 C89 C90 8.7(9) .
Ga3 O25 C90 C91 172.1(7) .
Ga3 O25 C90 C89 -6.3(9) .
O26 C89 C90 O25 -2.1(12) .
C94 C89 C90 O25 176.8(8) .
O26 C89 C90 C91 179.4(7) .
C94 C89 C90 C91 -1.7(13) .
O25 C90 C91 C92 -178.0(7) .
C89 C90 C91 C92 0.4(12) .
O25 C90 C91 C95 0.5(12) .
C89 C90 C91 C95 178.9(7) .
C90 C91 C92 C93 0.1(12) .
C95 C91 C92 C93 -178.3(7) .
C91 C92 C93 C94 0.6(12) .
C91 C92 C93 C116 176.1(7) .
Ga2 O27 C94 C89 -6.4(9) .
Ga2 O27 C94 C93 176.9(6) .
O26 C89 C94 O27 4.5(12) .
C90 C89 C94 O27 -174.4(8) .
O26 C89 C94 C93 -178.6(7) .
C90 C89 C94 C93 2.5(13) .
C92 C93 C94 O27 174.7(7) .
C116 C93 C94 O27 -1.1(12) .
C92 C93 C94 C89 -1.8(12) .
C116 C93 C94 C89 -177.6(7) .
C92 C91 C95 C117 -33.1(11) .
C90 C91 C95 C117 148.5(8) .
C92 C91 C95 C101 96.8(9) .
C90 C91 C95 C101 -81.6(9) .
C101 C96 C97 C98 -2.9(13) .
C101 C96 C97 C102 176.7(7) .
C96 C97 C98 O34 -178.9(8) .
C102 C97 C98 O34 1.4(13) .
C96 C97 C98 C99 1.1(14) .
C102 C97 C98 C99 -178.6(8) .
O34 C98 C99 O35 -0.2(14) .
C97 C98 C99 O35 179.8(8) .
O34 C98 C99 C100 -179.2(8) .
C97 C98 C99 C100 0.8(14) .
O35 C99 C100 C101 -179.9(8) .
C98 C99 C100 C101 -0.8(14) .
O35 C99 C100 O36 -0.1(13) .
C98 C99 C100 O36 178.9(8) .
O36 C100 C101 C96 179.3(7) .
C99 C100 C101 C96 -1.0(12) .
O36 C100 C101 C95 1.2(12) .
C99 C100 C101 C95 -179.1(8) .
C97 C96 C101 C100 2.9(12) .
C97 C96 C101 C95 -179.0(8) .
C91 C95 C101 C100 93.7(9) .
C117 C95 C101 C100 -136.8(8) .
C91 C95 C101 C96 -84.3(8) .
C117 C95 C101 C96 45.2(10) .
C96 C97 C102 C121 -40.7(11) .
C98 C97 C102 C121 139.0(8) .
C96 C97 C102 C108 83.9(9) .
C98 C97 C102 C108 -96.5(9) .
C103 C104 C105 C106 -0.4(12) .
C109 C104 C105 C106 180.0(8) .
C103 C104 C105 O31 178.1(7) .
C109 C104 C105 O31 -1.5(12) .
O31 C105 C106 O32 3.1(12) .
C104 C105 C106 O32 -178.2(8) .
O31 C105 C106 C107 -177.3(8) .
C104 C105 C106 C107 1.3(13) .
O32 C106 C107 O33 -2.3(13) .
C105 C106 C107 O33 178.1(8) .
O32 C106 C107 C108 179.0(8) .
C105 C106 C107 C108 -0.5(13) .
O33 C107 C108 C103 -179.7(8) .
C106 C107 C108 C103 -1.1(12) .
O33 C107 C108 C102 3.0(12) .
C106 C107 C108 C102 -178.4(7) .
C121 C102 C108 C103 34.6(11) .
C97 C102 C108 C103 -89.3(9) .
C121 C102 C108 C107 -148.3(7) .
C97 C102 C108 C107 87.9(9) .
C105 C104 C109 C115 -89.0(9) .
C103 C104 C109 C115 91.5(9) .
C105 C104 C109 C125 144.6(7) .
C103 C104 C109 C125 -35.0(10) .
C115 C110 C111 C112 0.5(11) .
C115 C110 C111 C116 -175.5(7) .
C110 C111 C112 C113 1.5(11) .
C116 C111 C112 C113 177.6(7) .
C110 C111 C112 O28 -175.9(7) .
C116 C111 C112 O28 0.2(12) .
Ga5 O28 C112 C111 178.9(6) .
Ga5 O28 C112 C113 1.4(8) .
C111 C112 C113 C114 -2.2(13) .
O28 C112 C113 C114 175.4(7) .
C111 C112 C113 O29 178.5(7) .
O28 C112 C113 O29 -3.8(11) .
Ga5 O29 C113 C114 -175.2(6) .
Ga4 O29 C113 C114 -14.2(8) .
Ga5 O29 C113 C112 4.0(9) .
Ga4 O29 C113 C112 165.1(6) .
C112 C113 C114 C115 0.8(13) .
O29 C113 C114 C115 -180.0(7) .
C112 C113 C114 O30 -175.1(7) .
O29 C113 C114 O30 4.1(11) .
Ga4 O30 C114 C115 -166.7(6) .
Ga4 O30 C114 C113 9.1(9) .
C113 C114 C115 C110 1.2(12) .
O30 C114 C115 C110 176.9(7) .
C113 C114 C115 C109 -178.0(7) .
O30 C114 C115 C109 -2.4(12) .
C111 C110 C115 C114 -1.9(12) .
C111 C110 C115 C109 177.4(7) .
C104 C109 C115 C114 89.4(9) .
C125 C109 C115 C114 -143.2(8) .
C104 C109 C115 C110 -89.8(9) .
C125 C109 C115 C110 37.5(11) .
C112 C111 C116 C93 -88.5(9) .
C110 C111 C116 C93 87.4(8) .
C112 C111 C116 C129 143.9(8) .
C110 C111 C116 C129 -40.2(11) .
C94 C93 C116 C111 83.9(9) .
C92 C93 C116 C111 -91.5(9) .
C94 C93 C116 C129 -148.1(8) .
C92 C93 C116 C129 36.6(11) .
C97 C102 C121 C122 -65.0(9) .
C108 C102 C121 C122 171.5(7) .
C104 C109 C125 C126 -64.9(10) .
C115 C109 C125 C126 170.9(8) .
C111 C116 C129 C130 -166.9(11) .
C93 C116 C129 C130 66.3(13) .
C14 C41 C42 C43 -167.4(8) .
C28 C33 C34 C35 168.1(8) .
C33 C34 C35 C36 172.5(8) .
C51 C73 C74 C75 178.3(10) .
C51 C73 C74 C11I -88(9) .
C41 C42 C43 C44 -178.4(8) .
C72 C85 C86 C87 -173.8(10) .
C21 C37 C38 C39 -58.6(16) .
C80 C79 C78 C77 176.2(9) .
C58 C77 C78 C79 167.4(8) .
C7 C29 C30 C31 -170.6(9) .
C102 C121 C122 C123 160.1(9) .
C29 C30 C31 C32 77.2(13) .
C85 C86 C87 C88 172.6(12) .
C128 C127 C126 C125 -67.0(14) .
C109 C125 C126 C127 -168.9(9) .
C121 C122 C123 C124 -179.4(10) .
C73 C74 C75 C76 174.5(12) .
C11I C74 C75 C76 167(4) .
C65 C81 C82 C83 38.7(19) .
C116 C129 C130 C131 169.5(14) .
C37 C38 C39 C40 -176.7(14) .
C81 C82 C83 C84 80(2) .
C129 C130 C131 C132 63(3) .
C48 C47 O1XC Ga2 2.0(8) .
C46 C47 O1XC Ga2 179.7(6) .
O25P C17P C133 C1W -169(10) .
C53 C51 C11I C74 78(5) .
C73 C51 C11I C74 -30(14) .
C46 C51 C11I C74 -164(3) .
C73 C74 C11I C51 81(7) .
C75 C74 C11I C51 170(4) .
C107 C108 C103 C104 2.0(12) .
C102 C108 C103 C104 179.2(7) .
C105 C104 C103 C108 -1.2(12) .
C109 C104 C103 C108 178.3(7) .
C91 C95 C117 C118 -171.6(9) .
C101 C95 C117 C118 60.9(11) .
C95 C117 C118 C19' 176.7(11) .
C120 C19' C118 C117 -62.6(19) .
C1W C133 O25P C17P 152(22) .
