#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:06:50 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179032 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/30/4123053.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_4123053
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
'C264H358O72Ga12K2Tl0.74, 2(NO3), 4(C3H6O), 6(C2H3N), 4(C2H6O), 2(CH4O),60(H2O)'
_chemical_formula_sum            'C298 H552 Ga12 K2 N8 O148 Tl0.74'
_chemical_formula_weight         7681.52
_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                111.2260(10)
_cell_angle_beta                 106.0280(10)
_cell_angle_gamma                107.9000(10)
_cell_formula_units_Z            1
_cell_length_a                   21.9150(17)
_cell_length_b                   22.9674(17)
_cell_length_c                   24.021(3)
_cell_measurement_reflns_used    9476
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.2
_cell_volume                     9648.0(16)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_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            112056
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.011
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.59
_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    1.322
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4050
_refine_diff_density_max         2.626
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2271
_refine_ls_number_reflns         43444
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1835P)²+21.1832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2542
_refine_ls_wR_factor_ref         0.3050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27480
_reflns_number_total             43444
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5107354_si_001.cif
_cod_data_source_block           PgC4GaTlK
_cod_original_cell_volume        9647.9(16)
_cod_database_code               4123053
#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.
;
_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 0.58640(3) 0.66603(3) 0.87253(3) 0.03050(15) Uani 1 1 d . . . . .
O1 O 0.6599(2) 0.74025(19) 0.8769(2) 0.0316(8) Uani 1 1 d . . . . .
C1 C 0.8307(3) 0.7472(3) 0.8798(3) 0.0293(11) Uani 1 1 d . . . . .
H1 H 0.8753 0.7790 0.8867 0.035 Uiso 1 1 calc R U . . .
Ga2 Ga 0.46452(3) 0.48650(3) 0.83083(3) 0.03106(15) Uani 1 1 d . . . . .
O2 O 0.6356(2) 0.6086(2) 0.8469(2) 0.0371(9) Uani 1 1 d . . . . .
C2 C 0.7797(3) 0.7705(3) 0.8844(2) 0.0265(10) Uani 1 1 d . . . . .
Ga3 Ga 0.64612(3) 0.52392(3) 0.84025(3) 0.03232(15) Uani 1 1 d . . . . .
O3 O 0.7342(2) 0.56408(19) 0.8374(2) 0.0351(9) Uani 1 1 d . . . . .
C3 C 0.7146(3) 0.7238(3) 0.8736(3) 0.0296(11) Uani 1 1 d . . . . .
Ga4 Ga 0.19522(3) 0.19128(3) 0.49182(3) 0.03245(15) Uani 1 1 d . . . . .
O4 O 0.7719(2) 0.5159(2) 0.7395(2) 0.0415(10) Uani 1 1 d . . . . .
C4 C 0.7017(3) 0.6554(3) 0.8580(3) 0.0314(11) Uani 1 1 d . . . . .
Ga5 Ga 0.24077(4) 0.32200(3) 0.66375(3) 0.03380(16) Uani 1 1 d . . . . .
O5 O 0.7638(3) 0.4863(2) 0.6195(2) 0.0500(11) Uani 1 1 d . . . . .
C5 C 0.7528(3) 0.6322(3) 0.8536(3) 0.0306(11) Uani 1 1 d . . . . .
Ga6 Ga 0.13414(4) 0.33219(3) 0.51976(3) 0.03468(16) Uani 1 1 d . . . . .
O6 O 0.8555(2) 0.5744(2) 0.59851(19) 0.0420(10) Uani 1 1 d . . . . .
C6 C 0.8191(3) 0.6789(3) 0.8656(3) 0.0287(11) Uani 1 1 d . . . . .
O7 O 0.9025(2) 0.6752(2) 0.56557(19) 0.0358(9) Uani 1 1 d . . . . .
C7 C 0.8739(3) 0.6522(3) 0.8587(3) 0.0320(11) Uani 1 1 d D . . . .
H7 H 0.8575 0.6074 0.8605 0.038 Uiso 1 1 calc R U . . .
O8 O 0.8368(2) 0.7405(2) 0.51948(19) 0.0408(10) Uani 1 1 d . . . . .
C8 C 0.9167(3) 0.6795(3) 0.7783(3) 0.0282(11) Uani 1 1 d . . . . .
H8 H 0.9502 0.7247 0.8148 0.034 Uiso 1 1 calc R U . . .
O9 O 0.8246(2) 0.8486(2) 0.59938(19) 0.0345(9) Uani 1 1 d . . . . .
C9 C 0.8712(3) 0.6325(3) 0.7897(3) 0.0298(11) Uani 1 1 d . . . . .
O10 O 0.7300(2) 0.8518(2) 0.6549(2) 0.0398(9) Uani 1 1 d . . . . .
C10 C 0.8203(3) 0.5679(3) 0.7357(3) 0.0326(12) Uani 1 1 d . . . . .
O11 O 0.6243(2) 0.8007(3) 0.6853(2) 0.0481(11) Uani 1 1 d . . . . .
C11 C 0.8164(3) 0.5513(3) 0.6729(3) 0.0363(13) Uani 1 1 d . . . . .
O12 O 0.6489(2) 0.8015(2) 0.8014(2) 0.0405(10) Uani 1 1 d . . . . .
C12 C 0.8634(3) 0.5975(3) 0.6625(3) 0.0324(12) Uani 1 1 d . . . . .
O13 O 0.3763(2) 0.49266(18) 0.83072(19) 0.0315(8) Uani 1 1 d . . . . .
C13 C 0.9157(3) 0.6638(3) 0.7162(3) 0.0280(11) Uani 1 1 d . . . . .
O14 O 0.5077(2) 0.58832(19) 0.8665(2) 0.0368(9) Uani 1 1 d . . . . .
C14 C 0.9671(3) 0.7161(3) 0.7055(3) 0.0295(11) Uani 1 1 d D . . . .
H14 H 0.9776 0.6881 0.6699 0.035 Uiso 1 1 calc R U . . .
O15 O 0.5391(2) 0.72020(19) 0.8988(2) 0.0343(9) Uani 1 1 d . . . . .
C15 C 0.9229(3) 0.8099(3) 0.7203(3) 0.0292(11) Uani 1 1 d . . . . .
H15 H 0.9416 0.8251 0.7665 0.035 Uiso 1 1 calc R U . . .
O16 O 0.5560(2) 0.8253(2) 0.8752(2) 0.0395(9) Uani 1 1 d . . . . .
C16 C 0.9302(3) 0.7537(3) 0.6788(3) 0.0283(11) Uani 1 1 d . . . . .
O17 O 0.5337(2) 0.8386(3) 0.7659(3) 0.0520(12) Uani 1 1 d . . . . .
C17 C 0.9010(3) 0.7310(3) 0.6117(3) 0.0324(12) Uani 1 1 d . . . . .
O18 O 0.4027(2) 0.8121(3) 0.6839(2) 0.0484(11) Uani 1 1 d . . . . .
C18 C 0.8665(3) 0.7642(3) 0.5874(3) 0.0333(12) Uani 1 1 d . . . . .
O19 O 0.2769(3) 0.7080(2) 0.5802(2) 0.0559(13) Uani 1 1 d . . . . .
C19 C 0.8610(3) 0.8207(3) 0.6288(3) 0.0322(12) Uani 1 1 d . . . . .
O20 O 0.1885(3) 0.5714(2) 0.4874(2) 0.0647(16) Uani 1 1 d . . . . .
C20 C 0.8892(3) 0.8446(3) 0.6964(3) 0.0277(11) Uani 1 1 d . . . . .
O21 O 0.1000(3) 0.4838(2) 0.5099(2) 0.0445(10) Uani 1 1 d . . . . .
C21 C 0.8808(3) 0.9054(3) 0.7421(3) 0.0294(11) Uani 1 1 d D . . . .
H21 H 0.8653 0.9272 0.7152 0.035 Uiso 1 1 calc R U . . .
O22 O 0.1045(2) 0.4002(2) 0.55860(19) 0.0372(9) Uani 1 1 d . . . . .
C22 C 0.8317(3) 0.8740(2) 0.8176(3) 0.0268(10) Uani 1 1 d . . . . .
H22 H 0.8793 0.8891 0.8473 0.032 Uiso 1 1 calc R U . . .
O23 O 0.1779(3) 0.3457(2) 0.6107(2) 0.0449(11) Uani 1 1 d . . . . .
C23 C 0.8208(3) 0.8782(2) 0.7596(3) 0.0273(11) Uani 1 1 d . . . . .
O24 O 0.2577(2) 0.40510(19) 0.74168(19) 0.0341(8) Uani 1 1 d . . . . .
C24 C 0.7491(3) 0.8520(3) 0.7146(3) 0.0289(11) Uani 1 1 d . . . . .
O25 O 0.6576(2) 0.44559(19) 0.8408(2) 0.0357(9) Uani 1 1 d . . . . .
C25 C 0.6949(3) 0.8264(3) 0.7301(3) 0.0343(12) Uani 1 1 d . . . . .
O26 O 0.5519(2) 0.4787(2) 0.8381(2) 0.0431(10) Uani 1 1 d . . . . .
C26 C 0.7076(3) 0.8252(3) 0.7902(3) 0.0316(11) Uani 1 1 d . . . . .
O27 O 0.4212(2) 0.38637(19) 0.8052(2) 0.0342(8) Uani 1 1 d . . . . .
C27 C 0.7775(3) 0.8491(3) 0.8351(3) 0.0270(10) Uani 1 1 d . . . . .
O28 O 0.3014(2) 0.29925(19) 0.72053(18) 0.0321(8) Uani 1 1 d . . . . .
C28 C 0.7917(3) 0.8449(3) 0.8990(3) 0.0285(11) Uani 1 1 d D . . . .
H28 H 0.7544 0.8523 0.9127 0.034 Uiso 1 1 calc R U . . .
O29 O 0.2212(2) 0.2350(2) 0.58903(19) 0.0368(9) Uani 1 1 d . . . . .
C29 C 0.9481(3) 0.7010(3) 0.9165(3) 0.0393(13) Uani 1 1 d D . . . .
H29A H 0.9442 0.7109 0.9587 0.047 Uiso 1 1 calc R U . . .
H29B H 0.9668 0.7461 0.9164 0.047 Uiso 1 1 calc R U . . .
O30 O 0.2236(2) 0.12490(19) 0.50390(19) 0.0341(8) Uani 1 1 d . . . . .
O31 O 0.2820(2) 0.0777(2) 0.4292(2) 0.0391(9) Uani 1 1 d . . . . .
O32 O 0.3887(3) 0.1239(3) 0.3987(2) 0.0496(11) Uani 1 1 d . . . . .
O33 O 0.5211(2) 0.1414(2) 0.4648(2) 0.0449(10) Uani 1 1 d . . . . .
C41 C 0.8635(3) 0.9011(3) 0.9572(3) 0.0332(12) Uani 1 1 d D . . . .
H33A H 0.9020 0.8956 0.9453 0.040 Uiso 1 1 calc R U . . .
H33B H 0.8679 0.8938 0.9960 0.040 Uiso 1 1 calc R U . . .
O34 O 0.6532(3) 0.2332(2) 0.5648(2) 0.0516(12) Uani 1 1 d . . . . .
O35 O 0.7333(3) 0.3663(2) 0.6659(2) 0.0505(12) Uani 1 1 d . . . . .
O36 O 0.7353(2) 0.4057(2) 0.7858(2) 0.0407(10) Uani 1 1 d . . . . .
O37 O 0.5251(3) 0.6251(3) 0.7736(2) 0.0570(13) Uani 1 1 d . . . . .
C37 C 0.9512(3) 0.9630(3) 0.8015(3) 0.0407(14) Uani 1 1 d D . . . .
H37A H 0.9687 0.9431 0.8290 0.049 Uiso 1 1 calc R U . . .
H37B H 0.9866 0.9775 0.7849 0.049 Uiso 1 1 calc R U . . .
O38 O 0.6441(2) 0.6918(2) 0.9677(2) 0.0481(11) Uani 1 1 d . . . . .
O39 O 0.4387(3) 0.4690(3) 0.7410(2) 0.0525(12) Uani 1 1 d . . . . .
O40 O 0.4890(2) 0.5002(2) 0.9241(2) 0.0462(10) Uani 1 1 d . . . . .
O41 O 0.5905(3) 0.4748(3) 0.7394(3) 0.0671(15) Uani 1 1 d . . . . .
C33 C 1.0393(3) 0.7671(3) 0.7674(3) 0.0329(12) Uani 1 1 d D . . . .
H41A H 1.0684 0.8018 0.7582 0.039 Uiso 1 1 calc R U . . .
H41B H 1.0306 0.7930 0.8050 0.039 Uiso 1 1 calc R U . . .
O42 O 0.6929(3) 0.5772(2) 0.9419(2) 0.0494(11) Uani 1 1 d . . . . .
O43 O 0.2973(3) 0.2630(2) 0.5218(3) 0.0563(12) Uani 1 1 d . . . . .
O44 O 0.0937(2) 0.1329(3) 0.4735(2) 0.0526(12) Uani 1 1 d . . . . .
O45 O 0.3187(3) 0.3751(2) 0.6499(2) 0.0485(11) Uani 1 1 d . . . . .
C45 C 0.3551(3) 0.6548(3) 0.8792(3) 0.0302(11) Uani 1 1 d . . . . .
H45 H 0.3205 0.6708 0.8832 0.036 Uiso 1 1 calc R U . . .
O46 O 0.1586(2) 0.2667(2) 0.6748(2) 0.0453(10) Uani 1 1 d . . . . .
C46 C 0.3357(3) 0.5829(3) 0.8580(3) 0.0291(11) Uani 1 1 d . . . . .
O47 O 0.2345(3) 0.4060(4) 0.5486(4) 0.0641(17) Uani 1 1 d . . . . .
C47 C 0.3877(3) 0.5616(3) 0.8527(3) 0.0280(11) Uani 1 1 d . . . . .
O48 O 0.0438(3) 0.2527(2) 0.4997(3) 0.0559(12) Uani 1 1 d . . . . .
C48 C 0.4551(3) 0.6095(3) 0.8698(3) 0.0324(12) Uani 1 1 d . . . . .
C49 C 0.4728(3) 0.6795(3) 0.8888(3) 0.0297(11) Uani 1 1 d . . . . .
C50 C 0.4229(3) 0.7036(3) 0.8948(3) 0.0303(11) Uani 1 1 d . . . . .
C51 C 0.2608(3) 0.5308(3) 0.8390(3) 0.0289(11) Uani 1 1 d D . . . .
H51 H 0.2657 0.4934 0.8491 0.035 Uiso 1 1 calc R U . . .
C52 C 0.1749(3) 0.5214(3) 0.7361(3) 0.0300(11) Uani 1 1 d . . . . .
H52 H 0.1736 0.5617 0.7650 0.036 Uiso 1 1 calc R U . . .
C53 C 0.2158(3) 0.4949(3) 0.7643(3) 0.0303(11) Uani 1 1 d . . . . .
C54 C 0.2174(3) 0.4359(3) 0.7212(3) 0.0317(11) Uani 1 1 d . . . . .
C55 C 0.1768(3) 0.4050(3) 0.6536(3) 0.0352(12) Uani 1 1 d . . . . .
C56 C 0.1378(3) 0.4329(3) 0.6259(3) 0.0318(11) Uani 1 1 d . . . . .
C57 C 0.1357(3) 0.4923(3) 0.6678(3) 0.0300(11) Uani 1 1 d . . . . .
C58 C 0.0940(3) 0.5246(3) 0.6378(3) 0.0312(11) Uani 1 1 d D . . . .
H58 H 0.0544 0.4855 0.5940 0.037 Uiso 1 1 calc R U . . .
C59 C 0.1871(3) 0.6466(3) 0.6710(3) 0.0321(11) Uani 1 1 d . . . . .
H59 H 0.1878 0.6638 0.7137 0.038 Uiso 1 1 calc R U . . .
C60 C 0.1413(3) 0.5756(3) 0.6234(3) 0.0328(12) Uani 1 1 d . . . . .
C61 C 0.1425(3) 0.5518(3) 0.5619(3) 0.0383(13) Uani 1 1 d . . . . .
C62 C 0.1874(4) 0.5967(3) 0.5481(3) 0.0449(15) Uani 1 1 d . . . . .
C63 C 0.2320(4) 0.6663(3) 0.5959(3) 0.0426(14) Uani 1 1 d . . . . .
C64 C 0.2314(3) 0.6926(3) 0.6577(3) 0.0333(12) Uani 1 1 d . . . . .
C65 C 0.2792(3) 0.7707(3) 0.7090(3) 0.0353(12) Uani 1 1 d D . . . .
H65 H 0.2881 0.7953 0.6830 0.042 Uiso 1 1 calc R U . . .
C66 C 0.3645(3) 0.7762(3) 0.8104(3) 0.0330(12) Uani 1 1 d . . . . .
H66 H 0.3253 0.7610 0.8203 0.040 Uiso 1 1 calc R U . . .
C67 C 0.3523(3) 0.7838(3) 0.7540(3) 0.0345(12) Uani 1 1 d . . . . .
C68 C 0.4108(3) 0.8044(3) 0.7394(3) 0.0397(13) Uani 1 1 d . . . . .
C69 C 0.4775(3) 0.8186(3) 0.7819(3) 0.0389(13) Uani 1 1 d . . . . .
C70 C 0.4875(3) 0.8109(3) 0.8376(3) 0.0343(12) Uani 1 1 d . . . . .
C71 C 0.4303(3) 0.7894(3) 0.8528(3) 0.0308(11) Uani 1 1 d . . . . .
C72 C 0.4416(3) 0.7799(3) 0.9140(3) 0.0315(11) Uani 1 1 d D . . . .
H72 H 0.4940 0.8074 0.9436 0.038 Uiso 1 1 calc R U . . .
C73 C 0.2262(3) 0.5638(3) 0.8811(3) 0.0400(13) Uani 1 1 d D . . . .
H73A H 0.2601 0.5886 0.9286 0.048 Uiso 1 1 calc R U . . .
H73B H 0.2175 0.5989 0.8700 0.048 Uiso 1 1 calc R U . . .
C77 C 0.0588(3) 0.5559(3) 0.6795(3) 0.0382(13) Uani 1 1 d D . . . .
H77A H 0.0366 0.5798 0.6601 0.046 Uiso 1 1 calc R U . . .
H77B H 0.0958 0.5914 0.7251 0.046 Uiso 1 1 calc R U . . .
C81 C 0.2429(4) 0.8035(3) 0.7477(4) 0.0482(16) Uani 1 1 d D . . . .
H81A H 0.1953 0.7917 0.7159 0.058 Uiso 1 1 calc R U . . .
H81B H 0.2357 0.7826 0.7764 0.058 Uiso 1 1 calc R U . . .
C85 C 0.4050(4) 0.8106(3) 0.9545(3) 0.0406(14) Uani 1 1 d D . . . .
H85A H 0.3535 0.7889 0.9252 0.049 Uiso 1 1 calc R U . . .
H85B H 0.4100 0.7981 0.9903 0.049 Uiso 1 1 calc R U . . .
C89 C 0.5394(3) 0.4113(3) 0.8261(3) 0.0365(13) Uani 1 1 d . . . . .
C90 C 0.5954(3) 0.3944(3) 0.8281(3) 0.0316(11) Uani 1 1 d . . . . .
C91 C 0.5845(3) 0.3271(3) 0.8163(3) 0.0312(11) Uani 1 1 d . . . . .
C92 C 0.5176(3) 0.2804(3) 0.8025(3) 0.0314(11) Uani 1 1 d . . . . .
H92 H 0.5103 0.2346 0.7948 0.038 Uiso 1 1 calc R U . . .
C93 C 0.4599(3) 0.2958(3) 0.7990(2) 0.0294(11) Uani 1 1 d . . . . .
C94 C 0.4724(3) 0.3629(3) 0.8099(3) 0.0307(11) Uani 1 1 d . . . . .
C95 C 0.6454(3) 0.3082(3) 0.8162(3) 0.0327(12) Uani 1 1 d . . . . .
H95 H 0.6904 0.3524 0.8491 0.039 Uiso 1 1 calc R U . . .
C96 C 0.6048(3) 0.2191(3) 0.6961(3) 0.0312(11) Uani 1 1 d . . . . .
H96 H 0.5735 0.1855 0.7023 0.037 Uiso 1 1 calc R U . . .
C97 C 0.6060(3) 0.1982(3) 0.6344(3) 0.0340(12) Uani 1 1 d . . . . .
C98 C 0.6496(3) 0.2487(3) 0.6250(3) 0.0372(13) Uani 1 1 d . . . . .
C99 C 0.6917(3) 0.3175(3) 0.6767(3) 0.0387(13) Uani 1 1 d . . . . .
C100 C 0.6909(3) 0.3367(3) 0.7382(3) 0.0358(12) Uani 1 1 d . . . . .
C101 C 0.6475(3) 0.2872(3) 0.7492(3) 0.0303(11) Uani 1 1 d . . . . .
C102 C 0.5600(3) 0.1214(3) 0.5790(3) 0.0322(12) Uani 1 1 d . . . . .
H102 H 0.5820 0.1136 0.5473 0.039 Uiso 1 1 calc R U . . .
C103 C 0.4296(3) 0.0875(3) 0.5575(3) 0.0311(11) Uani 1 1 d . . . . .
H103 H 0.4399 0.0807 0.5951 0.037 Uiso 1 1 calc R U . . .
C104 C 0.3605(3) 0.0758(3) 0.5234(3) 0.0293(11) Uani 1 1 d . . . . .
C105 C 0.3475(3) 0.0880(3) 0.4691(3) 0.0334(12) Uani 1 1 d . . . . .
C106 C 0.4017(3) 0.1111(3) 0.4514(3) 0.0372(13) Uani 1 1 d . . . . .
C107 C 0.4692(3) 0.1206(3) 0.4860(3) 0.0354(12) Uani 1 1 d . . . . .
C108 C 0.4843(3) 0.1087(3) 0.5397(3) 0.0308(11) Uani 1 1 d . . . . .
C109 C 0.3008(3) 0.0523(3) 0.5431(3) 0.0297(11) Uani 1 1 d . . . . .
H109 H 0.2551 0.0278 0.5020 0.036 Uiso 1 1 calc R U . . .
C110 C 0.3382(3) 0.1472(3) 0.6611(3) 0.0303(11) Uani 1 1 d . . . . .
H110 H 0.3644 0.1260 0.6774 0.036 Uiso 1 1 calc R U . . .
C111 C 0.3411(3) 0.2076(3) 0.7075(3) 0.0281(11) Uani 1 1 d . . . . .
C112 C 0.3017(3) 0.2371(3) 0.6816(3) 0.0296(11) Uani 1 1 d . . . . .
C113 C 0.2612(3) 0.2063(3) 0.6147(3) 0.0331(12) Uani 1 1 d . . . . .
C114 C 0.2605(3) 0.1471(3) 0.5691(3) 0.0310(11) Uani 1 1 d . . . . .
C115 C 0.2994(3) 0.1159(3) 0.5925(3) 0.0284(11) Uani 1 1 d . . . . .
C116 C 0.3865(3) 0.2429(3) 0.7811(3) 0.0317(11) Uani 1 1 d . . . . .
H116 H 0.3644 0.2702 0.8032 0.038 Uiso 1 1 calc R U . A 1
C117 C 0.6464(4) 0.2546(3) 0.8401(3) 0.0415(14) Uani 1 1 d . . . . .
H11A H 0.6419 0.2705 0.8823 0.050 Uiso 1 1 calc R U . . .
H11B H 0.6039 0.2092 0.8071 0.050 Uiso 1 1 calc R U . . .
C121 C 0.5610(3) 0.0700(3) 0.6048(3) 0.0388(13) Uani 1 1 d . . . . .
H12A H 0.5290 0.0215 0.5678 0.047 Uiso 1 1 calc R U . . .
H12B H 0.5428 0.0783 0.6389 0.047 Uiso 1 1 calc R U . . .
C125 C 0.3023(4) -0.0006(3) 0.5671(3) 0.0391(13) Uani 1 1 d . . . . .
H12C H 0.2651 -0.0102 0.5830 0.047 Uiso 1 1 calc R U . . .
H12D H 0.3491 0.0199 0.6050 0.047 Uiso 1 1 calc R U . . .
C129 C 0.3794(14) 0.1858(11) 0.8002(10) 0.046(6) Uani 0.5 1 d . . P B 1
H12E H 0.4044 0.1598 0.7828 0.055 Uiso 0.5 1 calc R U P B 1
H12F H 0.3284 0.1523 0.7807 0.055 Uiso 0.5 1 calc R U P B 1
K53 K 0.7304(3) 0.34088(18) 0.5458(2) 0.1140(17) Uani 0.65 1 d . . P . .
C34 C 1.0807(3) 0.7306(3) 0.7872(3) 0.0347(12) Uani 1 1 d D . . . .
H32A H 1.0969 0.7122 0.7531 0.042 Uiso 1 1 calc R U . . .
H32B H 1.0484 0.6900 0.7879 0.042 Uiso 1 1 calc R U . . .
C42 C 0.8741(3) 0.9759(3) 0.9768(3) 0.0398(13) Uani 1 1 d D . . . .
H35A H 0.8308 0.9790 0.9796 0.048 Uiso 1 1 calc R U . . .
H35B H 0.8801 0.9869 0.9418 0.048 Uiso 1 1 calc R U . . .
C79 C -0.0196(4) 0.5296(4) 0.7371(4) 0.0482(16) Uani 1 1 d D . . . .
H38A H -0.0367 0.5631 0.7311 0.058 Uiso 1 1 calc R U . . .
H38B H 0.0228 0.5557 0.7805 0.058 Uiso 1 1 calc R U . . .
C78 C 0.0014(3) 0.4995(3) 0.6825(4) 0.0469(16) Uani 1 1 d D . . . .
H44A H -0.0414 0.4719 0.6394 0.056 Uiso 1 1 calc R U . . .
H44B H 0.0197 0.4670 0.6894 0.056 Uiso 1 1 calc R U . . .
C43 C 0.9388(4) 1.0304(3) 1.0433(3) 0.0474(15) Uani 1 1 d D . . . .
H74A H 0.9294 1.0239 1.0792 0.057 Uiso 1 1 calc R U . . .
H74B H 0.9805 1.0223 1.0429 0.057 Uiso 1 1 calc R U . . .
C86 C 0.4354(4) 0.8901(3) 0.9853(4) 0.0525(18) Uani 1 1 d D . . . .
H75A H 0.4877 0.9115 1.0110 0.063 Uiso 1 1 calc R U . . .
H75B H 0.4259 0.9022 0.9493 0.063 Uiso 1 1 calc R U . . .
C35 C 1.1449(3) 0.7769(4) 0.8543(3) 0.0481(16) Uani 1 1 d D . . . .
H76A H 1.1289 0.7957 0.8885 0.058 Uiso 1 1 calc R U . . .
H76B H 1.1777 0.8171 0.8536 0.058 Uiso 1 1 calc R U . . .
C122 C 0.6367(4) 0.0778(4) 0.6351(4) 0.0503(17) Uani 1 1 d . . . . .
H78A H 0.6477 0.0534 0.5988 0.060 Uiso 1 1 calc R U . . .
H78B H 0.6712 0.1281 0.6590 0.060 Uiso 1 1 calc R U . . .
C74 C 0.1560(4) 0.5104(4) 0.8704(4) 0.0521(17) Uani 1 1 d D . . . .
H79A H 0.1638 0.4741 0.8799 0.063 Uiso 1 1 calc R U . . .
H79B H 0.1210 0.4870 0.8235 0.063 Uiso 1 1 calc R U . . .
C30 C 1.0013(4) 0.6704(4) 0.9135(4) 0.0541(18) Uani 1 1 d D . . . .
H80A H 0.9786 0.6217 0.9051 0.065 Uiso 1 1 calc R U . . .
H80B H 1.0118 0.6687 0.8756 0.065 Uiso 1 1 calc R U . . .
C38 C 0.9476(4) 1.0276(3) 0.8453(4) 0.060(2) Uani 1 1 d D . . . .
H82A H 0.9150 1.0136 0.8646 0.073 Uiso 1 1 calc R U . . .
H82B H 0.9956 1.0608 0.8825 0.073 Uiso 1 1 calc R U . . .
C44 C 0.9566(4) 1.1045(3) 1.0585(4) 0.066(2) Uani 1 1 d D . . . .
H83A H 0.9985 1.1368 1.1014 0.099 Uiso 1 1 calc R U . . .
H83B H 0.9161 1.1135 1.0603 0.099 Uiso 1 1 calc R U . . .
H83C H 0.9669 1.1117 1.0236 0.099 Uiso 1 1 calc R U . . .
C126 C 0.2898(5) -0.0695(3) 0.5124(4) 0.0543(18) Uani 1 1 d . . . . .
H84A H 0.2472 -0.0854 0.4720 0.065 Uiso 1 1 calc R U . . .
H84B H 0.3311 -0.0606 0.5017 0.065 Uiso 1 1 calc R U . . .
C36 C 1.1852(4) 0.7384(5) 0.8734(4) 0.064(2) Uani 1 1 d D . . . .
H86A H 1.2257 0.7707 0.9172 0.095 Uiso 1 1 calc R U . . .
H86B H 1.2025 0.7210 0.8405 0.095 Uiso 1 1 calc R U . . .
H86C H 1.1532 0.6989 0.8747 0.095 Uiso 1 1 calc R U . . .
C123 C 0.6470(5) 0.0489(5) 0.6826(4) 0.071(2) Uani 1 1 d . . . . .
H87A H 0.6130 -0.0015 0.6592 0.085 Uiso 1 1 calc R U . . .
H87B H 0.6370 0.0736 0.7196 0.085 Uiso 1 1 calc R U . . .
C127 C 0.2792(5) -0.1280(4) 0.5295(5) 0.072(2) Uani 1 1 d . . . . .
H88A H 0.2377 -0.1372 0.5399 0.086 Uiso 1 1 calc R U . . .
H88B H 0.2680 -0.1711 0.4902 0.086 Uiso 1 1 calc R U . . .
C118 C 0.7099(5) 0.2430(5) 0.8507(5) 0.069(2) Uani 1 1 d . . . . .
H30A H 0.7526 0.2887 0.8820 0.083 Uiso 1 1 calc R U . . .
H30B H 0.7131 0.2247 0.8079 0.083 Uiso 1 1 calc R U . . .
C119 C 0.7118(6) 0.1918(6) 0.8779(6) 0.086(3) Uani 1 1 d . . . . .
H31A H 0.6681 0.1466 0.8480 0.103 Uiso 1 1 calc R U . . .
H31B H 0.7532 0.1828 0.8780 0.103 Uiso 1 1 calc R U . . .
C87 C 0.4049(6) 0.9207(4) 1.0301(5) 0.083(3) Uani 1 1 d D . . . .
H34A H 0.4114 0.9060 1.0644 0.100 Uiso 1 1 calc R U . . .
H34B H 0.3531 0.9019 1.0038 0.100 Uiso 1 1 calc R U . . .
C31 C 1.0707(4) 0.7116(5) 0.9760(4) 0.077(3) Uani 1 1 d D . . . .
H36A H 1.1067 0.6980 0.9660 0.092 Uiso 1 1 calc R U . . .
H36B H 1.0881 0.7622 0.9902 0.092 Uiso 1 1 calc R U . . .
C75 C 0.1262(5) 0.5458(6) 0.9156(6) 0.091(3) Uani 1 1 d D . . . .
H39A H 0.1614 0.5683 0.9623 0.109 Uiso 1 1 calc R U . . .
H39B H 0.1206 0.5833 0.9070 0.109 Uiso 1 1 calc R U . . .
C120 C 0.7167(8) 0.2183(7) 0.9439(6) 0.122(5) Uani 1 1 d . . . . .
H40A H 0.7171 0.1838 0.9586 0.183 Uiso 1 1 calc R U . . .
H40B H 0.6756 0.2269 0.9440 0.183 Uiso 1 1 calc R U . . .
H40C H 0.7607 0.2622 0.9740 0.183 Uiso 1 1 calc R U . . .
C32 C 1.0640(6) 0.7001(7) 1.0323(5) 0.115(5) Uani 1 1 d D . . . .
H42A H 1.1102 0.7287 1.0715 0.172 Uiso 1 1 calc R U . . .
H42B H 1.0488 0.6505 1.0194 0.172 Uiso 1 1 calc R U . . .
H42C H 1.0286 0.7137 1.0427 0.172 Uiso 1 1 calc R U . . .
C130 C 0.4138(8) 0.2216(6) 0.8807(6) 0.044(3) Uani 0.5 1 d . . P B 1
H43A H 0.4646 0.2550 0.8993 0.053 Uiso 0.5 1 calc R U P B 1
H43B H 0.3893 0.2487 0.8973 0.053 Uiso 0.5 1 calc R U P B 1
C128 C 0.3419(8) -0.1128(6) 0.5865(6) 0.118(5) Uani 1 1 d . . . . .
H11C H 0.3311 -0.1526 0.5949 0.177 Uiso 1 1 calc R U . . .
H11D H 0.3529 -0.0707 0.6260 0.177 Uiso 1 1 calc R U . . .
H11E H 0.3830 -0.1050 0.5762 0.177 Uiso 1 1 calc R U . . .
C131 C 0.4090(19) 0.1718(12) 0.9049(12) 0.070(7) Uani 0.5 1 d . . P B 1
H11F H 0.3582 0.1382 0.8860 0.084 Uiso 0.5 1 calc R U P B 1
H11G H 0.4270 0.1974 0.9537 0.084 Uiso 0.5 1 calc R U P B 1
C39 C 0.9235(8) 1.0651(6) 0.8118(6) 0.115(4) Uani 1 1 d D . . . .
H12G H 0.8736 1.0340 0.7777 0.138 Uiso 1 1 calc R U . . .
H12H H 0.9532 1.0756 0.7889 0.138 Uiso 1 1 calc R U . . .
C40 C 0.9280(12) 1.1345(8) 0.8603(9) 0.199(10) Uani 1 1 d D . . . .
H12I H 0.9115 1.1567 0.8356 0.299 Uiso 1 1 calc R U . . .
H12J H 0.9775 1.1661 0.8937 0.299 Uiso 1 1 calc R U . . .
H12K H 0.8979 1.1244 0.8825 0.299 Uiso 1 1 calc R U . . .
C76 C 0.0553(7) 0.4973(8) 0.9072(8) 0.132(5) Uani 1 1 d D . . . .
H12L H 0.0407 0.5241 0.9384 0.199 Uiso 1 1 calc R U . . .
H12M H 0.0601 0.4602 0.9161 0.199 Uiso 1 1 calc R U . . .
H12N H 0.0193 0.4763 0.8616 0.199 Uiso 1 1 calc R U . . .
C80 C -0.0775(4) 0.4732(4) 0.7376(5) 0.065(2) Uani 1 1 d D . . . .
H12O H -0.0902 0.4950 0.7731 0.097 Uiso 1 1 calc R U . . .
H12P H -0.0602 0.4410 0.7453 0.097 Uiso 1 1 calc R U . . .
H12Q H -0.1196 0.4472 0.6947 0.097 Uiso 1 1 calc R U . . .
C88 C 0.4394(7) 1.0005(4) 1.0642(7) 0.114(5) Uani 1 1 d D . . . .
H12R H 0.4178 1.0179 1.0931 0.171 Uiso 1 1 calc R U . . .
H12S H 0.4319 1.0155 1.0305 0.171 Uiso 1 1 calc R U . . .
H12T H 0.4906 1.0196 1.0908 0.171 Uiso 1 1 calc R U . . .
C82 C 0.2849(6) 0.8824(4) 0.7904(6) 0.092(3) Uani 1 1 d D . . . .
H12U H 0.2531 0.8992 0.8060 0.110 Uiso 1 1 calc R U . . .
H12V H 0.3242 0.8920 0.8302 0.110 Uiso 1 1 calc R U . . .
C124 C 0.7234(7) 0.0583(7) 0.7103(5) 0.106(4) Uani 1 1 d . . . . .
H12W H 0.7291 0.0397 0.7413 0.159 Uiso 1 1 calc R U . . .
H12$ H 0.7571 0.1083 0.7337 0.159 Uiso 1 1 calc R U . . .
H12 H 0.7329 0.0329 0.6737 0.159 Uiso 1 1 calc R U . . .
C83 C 0.3156(9) 0.9257(7) 0.7657(9) 0.142(6) Uani 1 1 d D . . . .
H13A H 0.3426 0.9064 0.7441 0.171 Uiso 1 1 calc R U . . .
H13B H 0.3495 0.9734 0.8032 0.171 Uiso 1 1 calc R U . . .
K1 K 0.4982(5) 0.8195(5) 0.6309(4) 0.111(3) Uani 0.35 1 d . . P . .
C84 C 0.2604(13) 0.9303(15) 0.7168(11) 0.232(12) Uani 1 1 d D . . . .
H13C H 0.2836 0.9603 0.7009 0.347 Uiso 1 1 calc R U . . .
H13D H 0.2343 0.9504 0.7383 0.347 Uiso 1 1 calc R U . . .
H13E H 0.2271 0.8833 0.6791 0.347 Uiso 1 1 calc R U . . .
Tl1 Tl 0.77671(14) 0.70356(13) 0.71391(13) 0.0824(7) Uani 0.17 1 d . . P . .
Tl2 Tl 0.47390(19) 0.25541(18) 0.64491(16) 0.0828(8) Uani 0.13 1 d . . P . .
O49 O 0.5901(3) 0.6225(3) 1.0250(3) 0.0692(15) Uani 1 1 d D . . . .
Tl3 Tl 0.3222(3) 0.6054(4) 0.7150(3) 0.0861(16) Uani 0.07 1 d . . P . .
N3 N 0.6441(3) 0.6270(4) 1.0687(3) 0.070(2) Uani 1 1 d D . . . .
O51 O 0.7029(3) 0.6772(4) 1.0926(4) 0.104(3) Uani 1 1 d D . . . .
N6 N 0.4752(5) 0.0828(4) 0.7282(4) 0.083(2) Uani 1 1 d . . . . .
C24S C 0.4860(5) 0.0433(5) 0.7399(5) 0.079(3) Uani 1 1 d . . . . .
O133 O 0.1021(13) 0.1300(12) 0.5859(15) 0.129(10) Uani 0.5 1 d D . P C 1
C13S C 0.7424(11) 1.0404(10) 0.9117(10) 0.088(7) Uani 0.5 1 d D . P . .
C5S C 0.1165(8) 0.0840(8) 0.5985(7) 0.062(4) Uani 0.5 1 d D . P C 1
C3S C 0.0961(12) 0.0151(7) 0.5426(9) 0.094(7) Uani 0.5 1 d D . P C 1
H3S1 H 0.0687 0.0115 0.5006 0.141 Uiso 0.5 1 calc R U P C 1
H3S2 H 0.0668 -0.0226 0.5479 0.141 Uiso 0.5 1 calc R U P C 1
H3S3 H 0.1391 0.0107 0.5424 0.141 Uiso 0.5 1 calc R U P C 1
C14S C 0.7670(8) 0.9732(11) 1.0818(9) 0.085(7) Uani 0.5 1 d D . P . .
N24 N 0.8183(9) 1.0092(10) 1.1313(9) 0.094(6) Uani 0.5 1 d D . P . .
C11S C 0.7030(13) 0.9920(9) 0.8399(11) 0.104(8) Uani 0.5 1 d D . P . .
N29 N 0.7635(13) 1.0743(15) 0.9676(10) 0.140(10) Uani 0.5 1 d D . P . .
C4S C 0.1569(9) 0.0915(14) 0.6627(9) 0.110(9) Uani 0.5 1 d D . P C 1
H4S1 H 0.1725 0.1387 0.6982 0.164 Uiso 0.5 1 calc R U P C 1
H4S2 H 0.1987 0.0842 0.6626 0.164 Uiso 0.5 1 calc R U P C 1
H4S3 H 0.1265 0.0566 0.6702 0.164 Uiso 0.5 1 calc R U P C 1
C12S C 0.7008(9) 0.9242(12) 1.0199(8) 0.087(7) Uani 0.5 1 d D . P . .
O54 O 0.6353(4) 0.5840(4) 1.0879(4) 0.099(2) Uani 1 1 d D . . . .
O56 O 0.7510(5) 0.8147(4) 1.0579(5) 0.054(2) Uani 0.5 1 d D . P . .
O57 O 0.1781(5) 0.2815(6) 0.7925(4) 0.140(4) Uani 1 1 d . . . . .
O59 O 0.4215(6) 0.6114(7) 1.0219(4) 0.152(4) Uani 1 1 d . . . . .
O60 O 0.6483(8) 0.4478(8) 0.9907(5) 0.087(4) Uani 0.5 1 d . . P D 1
O61 O 0.9341(7) 1.0885(9) 1.2851(10) 0.134(8) Uani 0.5 1 d . . P . .
C15S C 0.8067(8) 0.8197(7) 1.0862(7) 0.065(5) Uani 0.5 1 d D . P . .
O8S O 0.0433(9) 0.3390(7) 0.7079(9) 0.100(5) Uani 0.5 1 d . . P . .
C17S C 0.8362(8) 0.7727(8) 1.0543(8) 0.067(5) Uani 0.5 1 d D . P . .
H17A H 0.8020 0.7393 1.0078 0.101 Uiso 0.5 1 calc R U P . .
H17B H 0.8446 0.7471 1.0780 0.101 Uiso 0.5 1 calc R U P . .
H17C H 0.8812 0.8013 1.0562 0.101 Uiso 0.5 1 calc R U P . .
O145 O 0.5253(10) 0.3011(10) 0.5703(13) 0.067(6) Uani 0.25 1 d . . P . .
O146 O 0.6987(10) 0.4891(9) 0.9996(7) 0.126(7) Uani 0.5 1 d . . P E 2
C23S C 0.5043(10) -0.0087(8) 0.7545(10) 0.166(8) Uani 1 1 d . . . . .
O2S O -0.0098(11) 0.0436(10) 0.3534(9) 0.138(8) Uani 0.5 1 d . . P F 2
O1S O 0.0271(11) -0.0148(19) 0.3679(11) 0.228(18) Uani 0.5 1 d . . P G 3
O7S O -0.0456(11) 0.2829(12) 0.5435(14) 0.071(7) Uani 0.25 1 d . . P H 2
O155 O -0.0716(11) 0.2070(11) 0.3786(11) 0.141(7) Uani 0.5 1 d . . P . .
O157 O 0.6328(10) 0.484(2) 0.6532(12) 0.195(16) Uani 0.5 1 d . . P . .
O158 O 0.6246(14) 0.4267(16) 0.624(2) 0.23(2) Uani 0.5 1 d . . P . .
C16S C 0.8579(13) 0.8749(12) 1.1584(9) 0.127(11) Uani 0.5 1 d D . P . .
H16X H 0.8361 0.9036 1.1769 0.191 Uiso 0.5 1 calc R U P . .
H16Y H 0.9024 0.9048 1.1605 0.191 Uiso 0.5 1 calc R U P . .
H16Z H 0.8682 0.8515 1.1842 0.191 Uiso 0.5 1 calc R U P . .
O161 O 0.5256(13) 0.6756(9) 0.6839(9) 0.200(14) Uani 0.5 1 d . . P . .
O18S O 0.8615(18) 0.5169(18) 0.9356(14) 0.17(2) Uani 0.25 1 d . . P . .
O163 O 0.5906(18) 0.7106(11) 0.5525(10) 0.209(16) Uani 0.5 1 d . . P . .
O164 O -0.017(3) 0.109(3) 0.6915(17) 0.13(2) Uani 0.2 1 d . . P . .
O14' O 0.229(4) 0.403(4) 0.521(3) 0.23(4) Uani 0.25 1 d . . P . .
O166 O 0.5898(13) 0.3195(10) 0.4695(10) 0.271(9) Uani 1 1 d . . . . .
C3Q C -0.0476(14) 0.3375(14) 0.4054(14) 0.047(6) Uiso 0.25 1 d . . P I 1
C132 C 0.451(2) 0.130(2) 0.8878(13) 0.179(19) Uani 0.5 1 d . . P B 1
H16A H 0.4455 0.0983 0.9064 0.268 Uiso 0.5 1 calc R U P B 1
H16B H 0.5013 0.1628 0.9068 0.268 Uiso 0.5 1 calc R U P B 1
H16C H 0.4320 0.1030 0.8395 0.268 Uiso 0.5 1 calc R U P B 1
O169 O 1.0751(19) 1.284(2) 0.8386(18) 0.133(16) Uani 0.25 1 d . . P . .
O16S O 0.3241(16) 0.528(3) 0.4914(15) 0.132(15) Uani 0.25 1 d . . P J 2
O171 O 0.5390(17) 0.6015(12) 0.5704(11) 0.191(11) Uani 0.5 1 d . . P . .
O172 O 0.8636(11) 0.3131(7) 0.5563(15) 0.229(17) Uani 0.5 1 d . . P . .
O22S O 0.8215(16) 0.2468(17) 0.675(2) 0.137(16) Uani 0.25 1 d . . P K 3
O55 O 0.5849(19) 0.4930(16) 0.5441(15) 0.117(12) Uani 0.25 1 d . . P . .
O64 O 0.0115(17) 0.291(2) 0.636(3) 0.16(2) Uani 0.25 1 d . . P . .
O16' O 0.632(3) 0.609(3) 0.704(3) 0.19(2) Uiso 0.25 1 d . . P . .
C43' C 0.3273(12) 0.1582(12) 0.8161(12) 0.094(6) Uani 0.5 1 d D . P B 2
H43C H 0.2876 0.1325 0.7710 0.113 Uiso 0.5 1 calc R U P B 2
H43D H 0.3171 0.1934 0.8451 0.113 Uiso 0.5 1 calc R U P B 2
C44' C 0.3284(19) 0.1068(14) 0.8412(18) 0.179(19) Uani 0.5 1 d D . P B 2
H44C H 0.3267 0.0647 0.8077 0.215 Uiso 0.5 1 calc R U P B 2
H44D H 0.2870 0.0918 0.8510 0.215 Uiso 0.5 1 calc R U P B 2
C42' C 0.3929(12) 0.1951(12) 0.8133(11) 0.031(5) Uiso 0.5 1 d D . P B 2
H42D H 0.4056 0.1602 0.7874 0.038 Uiso 0.5 1 calc R U P B 2
H42E H 0.4319 0.2245 0.8589 0.038 Uiso 0.5 1 calc R U P B 2
O1' O 0.1113(10) -0.0396(11) 0.3627(12) 0.072(7) Uani 0.25 1 d . . P L 2
O3' O -0.0133(14) -0.092(3) 0.294(2) 0.156(19) Uani 0.25 1 d . . P M 1
C44X C 0.399(3) 0.146(3) 0.905(2) 0.19(3) Uani 0.5 1 d D . P B 2
H44E H 0.4036 0.1141 0.9225 0.280 Uiso 0.5 1 calc R U P B 2
H44F H 0.3988 0.1861 0.9387 0.280 Uiso 0.5 1 calc R U P B 2
H44G H 0.4393 0.1627 0.8953 0.280 Uiso 0.5 1 calc R U P B 2
O7Q O 0.0733(17) 0.1368(12) 0.5802(8) 0.206(19) Uani 0.5 1 d . . P N 2
O6Q O 0.3502(11) 0.6000(11) 0.6578(10) 0.055(5) Uiso 0.25 1 d . . P . .
C2Q C -0.0693(18) 0.3282(17) 0.4634(17) 0.061(8) Uiso 0.25 1 d . . P I 1
O4Q O 0.278(2) 0.3705(18) 0.439(3) 0.18(2) Uani 0.25 1 d . . P . .
O3Q O 0.2862(12) 0.465(2) 0.4872(16) 0.125(16) Uani 0.25 1 d . . P O 1
C1Q C 0.665(3) 0.700(2) 0.5538(16) 0.68(7) Uani 1 1 d . . . . .
O1Q O 0.7369(9) 0.6739(11) 0.666(3) 0.71(5) Uani 1 1 d . . . . .
O2Q O -0.0816(11) 0.3090(13) 0.5142(13) 0.081(8) Uani 0.25 1 d . . P I 1
C4Q C 0.866(7) 0.267(3) 0.738(4) 0.30(8) Uani 0.25 1 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'
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O1 Ga1 O15 93.89(15) . .
O1 Ga1 O2 87.19(15) . .
O15 Ga1 O2 178.41(17) . .
O1 Ga1 O14 178.73(17) . .
O15 Ga1 O14 85.44(16) . .
O2 Ga1 O14 93.50(15) . .
O1 Ga1 O38 92.35(18) . .
O15 Ga1 O38 92.36(19) . .
O2 Ga1 O38 86.43(19) . .
O14 Ga1 O38 88.75(18) . .
O1 Ga1 O37 93.7(2) . .
O15 Ga1 O37 93.27(19) . .
O2 Ga1 O37 87.82(19) . .
O14 Ga1 O37 85.3(2) . .
O38 Ga1 O37 171.45(19) . .
C3 O1 Ga1 110.2(3) . .
C2 C1 C6 123.0(5) . .
C2 C1 H1 118.5 . .
C6 C1 H1 118.5 . .
O39 Ga2 O26 92.0(2) . .
O39 Ga2 O14 92.31(19) . .
O26 Ga2 O14 95.64(16) . .
O39 Ga2 O27 94.17(19) . .
O26 Ga2 O27 86.02(16) . .
O14 Ga2 O27 173.26(18) . .
O39 Ga2 O13 93.22(19) . .
O26 Ga2 O13 174.44(18) . .
O14 Ga2 O13 86.07(15) . .
O27 Ga2 O13 91.69(15) . .
O39 Ga2 O40 177.38(19) . .
O26 Ga2 O40 88.2(2) . .
O14 Ga2 O40 90.27(18) . .
O27 Ga2 O40 83.24(17) . .
O13 Ga2 O40 86.46(18) . .
C4 O2 Ga3 104.9(3) . .
C4 O2 Ga1 105.6(3) . .
Ga3 O2 Ga1 145.2(2) . .
C3 C2 C1 118.3(5) . .
C3 C2 C28 118.6(5) . .
C1 C2 C28 123.2(5) . .
O25 Ga3 O3 93.67(16) . .
O25 Ga3 O2 175.60(18) . .
O3 Ga3 O2 87.65(15) . .
O25 Ga3 O26 85.91(16) . .
O3 Ga3 O26 177.00(19) . .
O2 Ga3 O26 92.99(16) . .
O25 Ga3 O41 94.4(2) . .
O3 Ga3 O41 92.4(2) . .
O2 Ga3 O41 89.7(2) . .
O26 Ga3 O41 84.7(2) . .
O25 Ga3 O42 90.43(18) . .
O3 Ga3 O42 92.13(19) . .
O2 Ga3 O42 85.32(19) . .
O26 Ga3 O42 90.8(2) . .
O41 Ga3 O42 173.2(2) . .
C5 O3 Ga3 109.6(3) . .
O1 C3 C2 124.0(4) . .
O1 C3 C4 116.5(5) . .
C2 C3 C4 119.4(5) . .
O30 Ga4 O9 93.82(16) . 2_666
O30 Ga4 O8 177.99(19) . 2_666
O9 Ga4 O8 87.36(16) 2_666 2_666
O30 Ga4 O29 85.27(16) . .
O9 Ga4 O29 177.17(17) 2_666 .
O8 Ga4 O29 93.64(16) 2_666 .
O30 Ga4 O44 91.5(2) . .
O9 Ga4 O44 93.83(19) 2_666 .
O8 Ga4 O44 86.8(2) 2_666 .
O29 Ga4 O44 88.88(18) . .
O30 Ga4 O43 93.71(19) . .
O9 Ga4 O43 93.3(2) 2_666 .
O8 Ga4 O43 87.9(2) 2_666 .
O29 Ga4 O43 84.1(2) . .
O44 Ga4 O43 170.9(2) . .
C3 C4 C5 122.2(5) . .
C3 C4 O2 118.8(5) . .
C5 C4 O2 118.9(5) . .
O23 Ga5 O28 176.70(18) . .
O23 Ga5 O45 89.0(2) . .
O28 Ga5 O45 93.44(19) . .
O23 Ga5 O29 95.80(16) . .
O28 Ga5 O29 86.39(15) . .
O45 Ga5 O29 90.02(19) . .
O23 Ga5 O24 86.38(16) . .
O28 Ga5 O24 91.28(15) . .
O45 Ga5 O24 93.73(18) . .
O29 Ga5 O24 175.71(18) . .
O23 Ga5 O46 89.3(2) . .
O28 Ga5 O46 88.24(18) . .
O45 Ga5 O46 178.01(19) . .
O29 Ga5 O46 89.01(19) . .
O24 Ga5 O46 87.31(18) . .
C11 O5 K53 144.0(4) . .
O3 C5 C6 123.6(5) . .
O3 C5 C4 117.3(5) . .
C6 C5 C4 119.2(5) . .
O7 Ga6 O22 93.95(16) 2_666 .
O7 Ga6 O8 87.29(16) 2_666 2_666
O22 Ga6 O8 177.98(19) . 2_666
O7 Ga6 O23 176.2(2) 2_666 .
O22 Ga6 O23 85.35(16) . .
O8 Ga6 O23 93.52(16) 2_666 .
O7 Ga6 O48 94.2(2) 2_666 .
O22 Ga6 O48 91.72(19) . .
O8 Ga6 O48 86.6(2) 2_666 .
O23 Ga6 O48 89.6(2) . .
O7 Ga6 O47 93.5(3) 2_666 .
O22 Ga6 O47 93.8(2) . .
O8 Ga6 O47 87.7(2) 2_666 .
O23 Ga6 O47 82.8(3) . .
O48 Ga6 O47 170.2(3) . .
O7 Ga6 O14' 77.4(12) 2_666 .
O22 Ga6 O14' 97(2) . .
O8 Ga6 O14' 84(2) 2_666 .
O23 Ga6 O14' 99.0(12) . .
O48 Ga6 O14' 168.0(19) . .
O47 Ga6 O14' 16.3(13) . .
C5 C6 C1 117.9(5) . .
C5 C6 C7 118.6(5) . .
C1 C6 C7 123.4(5) . .
C17 O7 Ga6 110.2(3) . 2_666
C6 C7 C29 113.1(4) . .
C6 C7 C9 109.7(4) . .
C29 C7 C9 115.1(5) . .
C6 C7 H7 106.1 . .
C29 C7 H7 106.1 . .
C9 C7 H7 106.1 . .
C18 O8 Ga4 105.9(3) . 2_666
C18 O8 Ga6 105.7(3) . 2_666
Ga4 O8 Ga6 145.8(2) 2_666 2_666
C13 C8 C9 123.6(5) . .
C13 C8 H8 118.2 . .
C9 C8 H8 118.2 . .
C19 O9 Ga4 109.6(3) . 2_666
C10 C9 C8 117.8(5) . .
C10 C9 C7 120.4(5) . .
C8 C9 C7 121.7(5) . .
O4 C10 C9 124.3(5) . .
O4 C10 C11 115.5(5) . .
C9 C10 C11 120.2(5) . .
C25 O11 K1 151.9(4) . .
C12 C11 C10 121.5(5) . .
C12 C11 O5 119.8(5) . .
C10 C11 O5 118.7(5) . .
O6 C12 C11 116.1(5) . .
O6 C12 C13 124.0(5) . .
C11 C12 C13 119.9(5) . .
C47 O13 Ga2 109.7(3) . .
C8 C13 C12 117.0(5) . .
C8 C13 C14 122.3(5) . .
C12 C13 C14 120.7(5) . .
C48 O14 Ga2 107.9(3) . .
C48 O14 Ga1 106.8(3) . .
Ga2 O14 Ga1 141.4(2) . .
C13 C14 C16 109.8(4) . .
C13 C14 C33 113.3(4) . .
C16 C14 C33 113.1(4) . .
C13 C14 H14 106.7 . .
C16 C14 H14 106.7 . .
C33 C14 H14 106.7 . .
C49 O15 Ga1 111.7(3) . .
C20 C15 C16 122.7(5) . .
C20 C15 H15 118.6 . .
C16 C15 H15 118.6 . .
C17 C16 C15 117.8(5) . .
C17 C16 C14 119.9(4) . .
C15 C16 C14 122.2(5) . .
C69 O17 K1 117.2(4) . .
O7 C17 C16 123.6(5) . .
O7 C17 C18 116.4(5) . .
C16 C17 C18 120.0(5) . .
C68 O18 K1 124.4(4) . .
C19 C18 C17 121.9(5) . .
C19 C18 O8 118.7(5) . .
C17 C18 O8 119.4(5) . .
C63 O19 K53 121.6(4) . 2_666
O9 C19 C18 117.1(5) . .
O9 C19 C20 123.1(5) . .
C18 C19 C20 119.8(5) . .
C62 O20 K53 121.1(4) . 2_666
C19 C20 C15 117.8(5) . .
C19 C20 C21 119.9(5) . .
C15 C20 C21 122.3(5) . .
C23 C21 C37 114.7(5) . .
C23 C21 C20 110.7(4) . .
C37 C21 C20 112.6(4) . .
C23 C21 H21 106.1 . .
C37 C21 H21 106.1 . .
C20 C21 H21 106.1 . .
C56 O22 Ga6 111.3(3) . .
C23 C22 C27 124.3(5) . .
C23 C22 H22 117.8 . .
C27 C22 H22 117.8 . .
C55 O23 Ga5 108.3(3) . .
C55 O23 Ga6 106.8(3) . .
Ga5 O23 Ga6 142.5(2) . .
C22 C23 C24 116.6(5) . .
C22 C23 C21 123.0(5) . .
C24 C23 C21 120.3(5) . .
C54 O24 Ga5 109.4(3) . .
C25 C24 O10 116.7(5) . .
C25 C24 C23 120.2(5) . .
O10 C24 C23 123.2(5) . .
C90 O25 Ga3 111.3(3) . .
C24 C25 O11 119.6(5) . .
C24 C25 C26 122.0(5) . .
O11 C25 C26 118.4(5) . .
C89 O26 Ga2 108.3(3) . .
C89 O26 Ga3 107.1(3) . .
Ga2 O26 Ga3 143.3(2) . .
O12 C26 C27 124.2(5) . .
O12 C26 C25 116.4(5) . .
C27 C26 C25 119.4(5) . .
C94 O27 Ga2 110.2(3) . .
C22 C27 C26 117.4(5) . .
C22 C27 C28 122.8(5) . .
C26 C27 C28 119.8(5) . .
C112 O28 Ga5 109.9(3) . .
C27 C28 C41 114.8(4) . .
C27 C28 C2 109.5(4) . .
C41 C28 C2 112.5(4) . .
C27 C28 H28 106.5 . .
C41 C28 H28 106.5 . .
C2 C28 H28 106.5 . .
C113 O29 Ga5 107.3(3) . .
C113 O29 Ga4 106.6(3) . .
Ga5 O29 Ga4 141.2(2) . .
C7 C29 C30 113.1(5) . .
C7 C29 H29A 109.0 . .
C30 C29 H29A 109.0 . .
C7 C29 H29B 109.0 . .
C30 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
C114 O30 Ga4 111.4(3) . .
C106 O32 K1 120.0(4) . 2_666
C107 O33 K1 123.3(4) . 2_666
C28 C41 C42 113.6(5) . .
C28 C41 H33A 108.8 . .
C42 C41 H33A 108.8 . .
C28 C41 H33B 108.8 . .
C42 C41 H33B 108.8 . .
H33A C41 H33B 107.7 . .
C98 O34 K53 120.2(3) . .
C99 O35 K53 123.8(4) . .
C38 C37 C21 115.2(5) . .
C38 C37 H37A 108.5 . .
C21 C37 H37A 108.5 . .
C38 C37 H37B 108.5 . .
C21 C37 H37B 108.5 . .
H37A C37 H37B 107.5 . .
C34 C33 C14 113.0(4) . .
C34 C33 H41A 109.0 . .
C14 C33 H41A 109.0 . .
C34 C33 H41B 109.0 . .
C14 C33 H41B 109.0 . .
H41A C33 H41B 107.8 . .
C50 C45 C46 123.2(5) . .
C50 C45 H45 118.4 . .
C46 C45 H45 118.4 . .
C47 C46 C45 116.6(5) . .
C47 C46 C51 121.5(5) . .
C45 C46 C51 121.9(5) . .
O14' O47 Ga6 96(8) . .
C48 C47 O13 115.8(4) . .
C48 C47 C46 120.7(5) . .
O13 C47 C46 123.5(5) . .
C47 C48 C49 122.0(5) . .
C47 C48 O14 120.4(5) . .
C49 C48 O14 117.6(5) . .
O15 C49 C50 123.9(5) . .
O15 C49 C48 116.5(5) . .
C50 C49 C48 119.6(5) . .
C49 C50 C45 117.8(5) . .
C49 C50 C72 119.6(5) . .
C45 C50 C72 122.5(5) . .
C46 C51 C53 109.9(4) . .
C46 C51 C73 112.6(4) . .
C53 C51 C73 114.0(5) . .
C46 C51 H51 106.6 . .
C53 C51 H51 106.6 . .
C73 C51 H51 106.6 . .
C53 C52 C57 123.8(5) . .
C53 C52 H52 118.1 . .
C57 C52 H52 118.1 . .
C52 C53 C54 117.4(5) . .
C52 C53 C51 121.9(5) . .
C54 C53 C51 120.6(5) . .
C55 C54 O24 116.6(5) . .
C55 C54 C53 119.3(5) . .
O24 C54 C53 124.1(5) . .
C54 C55 C56 122.9(5) . .
C54 C55 O23 119.3(5) . .
C56 C55 O23 117.7(5) . .
O22 C56 C55 116.7(5) . .
O22 C56 C57 124.4(5) . .
C55 C56 C57 118.9(5) . .
C56 C57 C52 117.6(5) . .
C56 C57 C58 119.5(5) . .
C52 C57 C58 122.8(5) . .
C60 C58 C57 109.6(4) . .
C60 C58 C77 114.0(4) . .
C57 C58 C77 112.8(5) . .
C60 C58 H58 106.6 . .
C57 C58 H58 106.6 . .
C77 C58 H58 106.6 . .
C64 C59 C60 122.4(5) . .
C64 C59 H59 118.8 . .
C60 C59 H59 118.8 . .
C61 C60 C59 117.3(5) . .
C61 C60 C58 119.8(5) . .
C59 C60 C58 122.8(5) . .
O21 C61 C60 124.0(5) . .
O21 C61 C62 114.9(5) . .
C60 C61 C62 121.1(5) . .
O20 C62 C63 120.0(6) . .
O20 C62 C61 119.8(6) . .
C63 C62 C61 120.2(6) . .
O19 C63 C62 117.8(5) . .
O19 C63 C64 121.6(5) . .
C62 C63 C64 120.5(6) . .
C63 C64 C59 118.4(5) . .
C63 C64 C65 119.5(5) . .
C59 C64 C65 122.1(5) . .
C67 C65 C81 112.9(5) . .
C67 C65 C64 111.9(4) . .
C81 C65 C64 113.0(5) . .
C67 C65 H65 106.1 . .
C81 C65 H65 106.1 . .
C64 C65 H65 106.1 . .
C71 C66 C67 123.6(5) . .
C71 C66 H66 118.2 . .
C67 C66 H66 118.2 . .
C66 C67 C68 117.1(5) . .
C66 C67 C65 122.5(5) . .
C68 C67 C65 120.4(5) . .
O18 C68 C69 119.7(5) . .
O18 C68 C67 120.5(6) . .
C69 C68 C67 119.8(5) . .
C70 C69 O17 120.5(6) . .
C70 C69 C68 121.2(5) . .
O17 C69 C68 118.2(5) . .
C69 C70 O16 115.7(5) . .
C69 C70 C71 120.3(6) . .
O16 C70 C71 124.1(5) . .
C66 C71 C70 117.9(5) . .
C66 C71 C72 122.2(5) . .
C70 C71 C72 119.9(5) . .
C50 C72 C71 110.2(4) . .
C50 C72 C85 114.0(4) . .
C71 C72 C85 113.3(5) . .
C50 C72 H72 106.2 . .
C71 C72 H72 106.2 . .
C85 C72 H72 106.2 . .
C74 C73 C51 113.6(5) . .
C74 C73 H73A 108.8 . .
C51 C73 H73A 108.8 . .
C74 C73 H73B 108.8 . .
C51 C73 H73B 108.8 . .
H73A C73 H73B 107.7 . .
C58 C77 C78 112.2(5) . .
C58 C77 H77A 109.2 . .
C78 C77 H77A 109.2 . .
C58 C77 H77B 109.2 . .
C78 C77 H77B 109.2 . .
H77A C77 H77B 107.9 . .
C82 C81 C65 113.3(6) . .
C82 C81 H81A 108.9 . .
C65 C81 H81A 108.9 . .
C82 C81 H81B 108.9 . .
C65 C81 H81B 108.9 . .
H81A C81 H81B 107.7 . .
C86 C85 C72 113.3(5) . .
C86 C85 H85A 108.9 . .
C72 C85 H85A 108.9 . .
C86 C85 H85B 108.9 . .
C72 C85 H85B 108.9 . .
H85A C85 H85B 107.7 . .
C94 C89 O26 120.1(5) . .
C94 C89 C90 122.3(5) . .
O26 C89 C90 117.5(5) . .
O25 C90 C89 116.7(5) . .
O25 C90 C91 124.4(5) . .
C89 C90 C91 118.8(5) . .
C92 C91 C90 117.6(5) . .
C92 C91 C95 123.8(5) . .
C90 C91 C95 118.5(5) . .
C91 C92 C93 124.6(5) . .
C91 C92 H92 117.7 . .
C93 C92 H92 117.7 . .
C94 C93 C92 116.1(5) . .
C94 C93 C116 120.2(5) . .
C92 C93 C116 123.7(5) . .
O27 C94 C89 115.2(4) . .
O27 C94 C93 124.4(5) . .
C89 C94 C93 120.4(5) . .
C101 C95 C91 110.6(4) . .
C101 C95 C117 113.2(5) . .
C91 C95 C117 113.9(5) . .
C101 C95 H95 106.2 . .
C91 C95 H95 106.2 . .
C117 C95 H95 106.2 . .
C97 C96 C101 122.9(5) . .
C97 C96 H96 118.6 . .
C101 C96 H96 118.6 . .
C98 C97 C96 118.0(5) . .
C98 C97 C102 121.7(5) . .
C96 C97 C102 120.3(5) . .
O34 C98 C97 122.2(5) . .
O34 C98 C99 117.6(5) . .
C97 C98 C99 120.2(5) . .
O35 C99 C100 120.1(5) . .
O35 C99 C98 119.1(5) . .
C100 C99 C98 120.8(5) . .
O36 C100 C99 115.8(5) . .
O36 C100 C101 123.8(5) . .
C99 C100 C101 120.4(5) . .
C96 C101 C100 117.6(5) . .
C96 C101 C95 121.6(5) . .
C100 C101 C95 120.7(5) . .
C121 C102 C97 112.3(5) . .
C121 C102 C108 113.3(5) . .
C97 C102 C108 110.7(4) . .
C121 C102 H102 106.7 . .
C97 C102 H102 106.7 . .
C108 C102 H102 106.7 . .
C108 C103 C104 123.7(5) . .
C108 C103 H103 118.1 . .
C104 C103 H103 118.1 . .
C103 C104 C105 116.6(5) . .
C103 C104 C109 123.4(5) . .
C105 C104 C109 120.0(5) . .
O31 C105 C106 115.1(5) . .
O31 C105 C104 124.1(5) . .
C106 C105 C104 120.7(5) . .
O32 C106 C107 119.3(5) . .
O32 C106 C105 120.2(5) . .
C107 C106 C105 120.5(5) . .
C106 C107 C108 120.7(5) . .
C106 C107 O33 118.3(5) . .
C108 C107 O33 121.0(5) . .
C107 C108 C103 117.7(5) . .
C107 C108 C102 120.3(5) . .
C103 C108 C102 122.0(5) . .
C104 C109 C125 113.5(5) . .
C104 C109 C115 110.4(4) . .
C125 C109 C115 112.9(5) . .
C104 C109 H109 106.5 . .
C125 C109 H109 106.5 . .
C115 C109 H109 106.5 . .
C115 C110 C111 124.2(5) . .
C115 C110 H110 117.9 . .
C111 C110 H110 117.9 . .
C112 C111 C110 116.2(5) . .
C112 C111 C116 120.2(5) . .
C110 C111 C116 123.5(5) . .
C113 C112 O28 115.5(5) . .
C113 C112 C111 120.8(5) . .
O28 C112 C111 123.6(5) . .
C112 C113 O29 120.9(5) . .
C112 C113 C114 122.2(5) . .
O29 C113 C114 116.9(5) . .
O30 C114 C113 117.0(5) . .
O30 C114 C115 123.9(5) . .
C113 C114 C115 119.1(5) . .
C110 C115 C114 117.4(5) . .
C110 C115 C109 122.8(5) . .
C114 C115 C109 119.7(5) . .
C111 C116 C93 109.8(4) . .
C111 C116 C129 107.5(9) . .
C93 C116 C129 119.2(11) . .
C111 C116 C42' 118.0(9) . .
C93 C116 C42' 110.0(9) . .
C111 C116 H116 106.5 . .
C93 C116 H116 106.5 . .
C129 C116 H116 106.5 . .
C118 C117 C95 115.8(6) . .
C118 C117 H11A 108.3 . .
C95 C117 H11A 108.3 . .
C118 C117 H11B 108.3 . .
C95 C117 H11B 108.3 . .
H11A C117 H11B 107.4 . .
C102 C121 C122 111.5(5) . .
C102 C121 H12A 109.3 . .
C122 C121 H12A 109.3 . .
C102 C121 H12B 109.3 . .
C122 C121 H12B 109.3 . .
H12A C121 H12B 108.0 . .
C109 C125 C126 112.1(5) . .
C109 C125 H12C 109.2 . .
C126 C125 H12C 109.2 . .
C109 C125 H12D 109.2 . .
C126 C125 H12D 109.2 . .
H12C C125 H12D 107.9 . .
C116 C129 C130 109.0(14) . .
C116 C129 H12E 109.9 . .
C130 C129 H12E 109.9 . .
C116 C129 H12F 109.9 . .
C130 C129 H12F 109.9 . .
H12E C129 H12F 108.3 . .
O35 K53 O20 129.2(2) . 2_666
O35 K53 O19 170.1(2) . 2_666
O20 K53 O19 59.00(15) 2_666 2_666
O35 K53 O34 58.68(14) . .
O20 K53 O34 169.5(2) 2_666 .
O19 K53 O34 112.47(18) 2_666 .
O35 K53 O5 71.89(15) . .
O20 K53 O5 65.44(15) 2_666 .
O19 K53 O5 118.01(18) 2_666 .
O34 K53 O5 124.94(17) . .
O35 K53 O166 103.4(4) . .
O20 K53 O166 100.2(4) 2_666 .
O19 K53 O166 78.7(4) 2_666 .
O34 K53 O166 83.2(4) . .
O5 K53 O166 86.3(4) . .
O35 K53 O172 101.5(7) . .
O20 K53 O172 73.9(6) 2_666 .
O19 K53 O172 74.4(7) 2_666 .
O34 K53 O172 98.4(5) . .
O5 K53 O172 114.6(3) . .
O166 K53 O172 151.5(6) . .
O35 K53 K1 112.70(18) . 2_666
O20 K53 K1 111.70(19) 2_666 2_666
O19 K53 K1 63.85(16) 2_666 2_666
O34 K53 K1 65.97(16) . 2_666
O5 K53 K1 119.5(2) . 2_666
O166 K53 K1 33.3(4) . 2_666
O172 K53 K1 122.2(4) . 2_666
C33 C34 C35 114.2(5) . .
C33 C34 H32A 108.7 . .
C35 C34 H32A 108.7 . .
C33 C34 H32B 108.7 . .
C35 C34 H32B 108.7 . .
H32A C34 H32B 107.6 . .
C41 C42 C43 112.7(5) . .
C41 C42 H35A 109.1 . .
C43 C42 H35A 109.1 . .
C41 C42 H35B 109.1 . .
C43 C42 H35B 109.1 . .
H35A C42 H35B 107.8 . .
C78 C79 C80 112.2(6) . .
C78 C79 H38A 109.2 . .
C80 C79 H38A 109.2 . .
C78 C79 H38B 109.2 . .
C80 C79 H38B 109.2 . .
H38A C79 H38B 107.9 . .
C79 C78 C77 113.4(5) . .
C79 C78 H44A 108.9 . .
C77 C78 H44A 108.9 . .
C79 C78 H44B 108.9 . .
C77 C78 H44B 108.9 . .
H44A C78 H44B 107.7 . .
C44 C43 C42 113.4(6) . .
C44 C43 H74A 108.9 . .
C42 C43 H74A 108.9 . .
C44 C43 H74B 108.9 . .
C42 C43 H74B 108.9 . .
H74A C43 H74B 107.7 . .
C87 C86 C85 113.4(6) . .
C87 C86 H75A 108.9 . .
C85 C86 H75A 108.9 . .
C87 C86 H75B 108.9 . .
C85 C86 H75B 108.9 . .
H75A C86 H75B 107.7 . .
C34 C35 C36 113.0(6) . .
C34 C35 H76A 109.0 . .
C36 C35 H76A 109.0 . .
C34 C35 H76B 109.0 . .
C36 C35 H76B 109.0 . .
H76A C35 H76B 107.8 . .
C123 C122 C121 113.9(7) . .
C123 C122 H78A 108.8 . .
C121 C122 H78A 108.8 . .
C123 C122 H78B 108.8 . .
C121 C122 H78B 108.8 . .
H78A C122 H78B 107.7 . .
C73 C74 C75 111.1(6) . .
C73 C74 H79A 109.4 . .
C75 C74 H79A 109.4 . .
C73 C74 H79B 109.4 . .
C75 C74 H79B 109.4 . .
H79A C74 H79B 108.0 . .
C31 C30 C29 113.9(6) . .
C31 C30 H80A 108.8 . .
C29 C30 H80A 108.8 . .
C31 C30 H80B 108.8 . .
C29 C30 H80B 108.8 . .
H80A C30 H80B 107.7 . .
C39 C38 C37 115.6(7) . .
C39 C38 H82A 108.4 . .
C37 C38 H82A 108.4 . .
C39 C38 H82B 108.4 . .
C37 C38 H82B 108.4 . .
H82A C38 H82B 107.4 . .
C43 C44 H83A 109.5 . .
C43 C44 H83B 109.5 . .
H83A C44 H83B 109.5 . .
C43 C44 H83C 109.5 . .
H83A C44 H83C 109.5 . .
H83B C44 H83C 109.5 . .
C127 C126 C125 114.6(6) . .
C127 C126 H84A 108.6 . .
C125 C126 H84A 108.6 . .
C127 C126 H84B 108.6 . .
C125 C126 H84B 108.6 . .
H84A C126 H84B 107.6 . .
C35 C36 H86A 109.5 . .
C35 C36 H86B 109.5 . .
H86A C36 H86B 109.5 . .
C35 C36 H86C 109.5 . .
H86A C36 H86C 109.5 . .
H86B C36 H86C 109.5 . .
C122 C123 C124 110.8(8) . .
C122 C123 H87A 109.5 . .
C124 C123 H87A 109.5 . .
C122 C123 H87B 109.5 . .
C124 C123 H87B 109.5 . .
H87A C123 H87B 108.1 . .
C128 C127 C126 114.0(8) . .
C128 C127 H88A 108.8 . .
C126 C127 H88A 108.8 . .
C128 C127 H88B 108.8 . .
C126 C127 H88B 108.8 . .
H88A C127 H88B 107.6 . .
C117 C118 C119 115.1(8) . .
C117 C118 H30A 108.5 . .
C119 C118 H30A 108.5 . .
C117 C118 H30B 108.5 . .
C119 C118 H30B 108.5 . .
H30A C118 H30B 107.5 . .
C120 C119 C118 112.6(9) . .
C120 C119 H31A 109.1 . .
C118 C119 H31A 109.1 . .
C120 C119 H31B 109.1 . .
C118 C119 H31B 109.1 . .
H31A C119 H31B 107.8 . .
C86 C87 C88 112.8(7) . .
C86 C87 H34A 109.0 . .
C88 C87 H34A 109.0 . .
C86 C87 H34B 109.0 . .
C88 C87 H34B 109.0 . .
H34A C87 H34B 107.8 . .
C32 C31 C30 113.1(8) . .
C32 C31 H36A 109.0 . .
C30 C31 H36A 109.0 . .
C32 C31 H36B 109.0 . .
C30 C31 H36B 109.0 . .
H36A C31 H36B 107.8 . .
C76 C75 C74 115.0(9) . .
C76 C75 H39A 108.5 . .
C74 C75 H39A 108.5 . .
C76 C75 H39B 108.5 . .
C74 C75 H39B 108.5 . .
H39A C75 H39B 107.5 . .
C119 C120 H40A 109.5 . .
C119 C120 H40B 109.5 . .
H40A C120 H40B 109.5 . .
C119 C120 H40C 109.5 . .
H40A C120 H40C 109.5 . .
H40B C120 H40C 109.5 . .
C31 C32 H42A 109.5 . .
C31 C32 H42B 109.5 . .
H42A C32 H42B 109.5 . .
C31 C32 H42C 109.5 . .
H42A C32 H42C 109.5 . .
H42B C32 H42C 109.5 . .
C131 C130 C129 114.0(14) . .
C131 C130 H43A 108.7 . .
C129 C130 H43A 108.7 . .
C131 C130 H43B 108.7 . .
C129 C130 H43B 108.7 . .
H43A C130 H43B 107.6 . .
C127 C128 H11C 109.5 . .
C127 C128 H11D 109.5 . .
H11C C128 H11D 109.5 . .
C127 C128 H11E 109.5 . .
H11C C128 H11E 109.5 . .
H11D C128 H11E 109.5 . .
C130 C131 C132 114(3) . .
C130 C131 H11F 108.7 . .
C132 C131 H11F 108.7 . .
C130 C131 H11G 108.7 . .
C132 C131 H11G 108.7 . .
H11F C131 H11G 107.6 . .
C38 C39 C40 113.1(11) . .
C38 C39 H12G 109.0 . .
C40 C39 H12G 109.0 . .
C38 C39 H12H 109.0 . .
C40 C39 H12H 109.0 . .
H12G C39 H12H 107.8 . .
C39 C40 H12I 109.5 . .
C39 C40 H12J 109.5 . .
H12I C40 H12J 109.5 . .
C39 C40 H12K 109.5 . .
H12I C40 H12K 109.5 . .
H12J C40 H12K 109.5 . .
C75 C76 H12L 109.5 . .
C75 C76 H12M 109.5 . .
H12L C76 H12M 109.5 . .
C75 C76 H12N 109.5 . .
H12L C76 H12N 109.5 . .
H12M C76 H12N 109.5 . .
C79 C80 H12O 109.5 . .
C79 C80 H12P 109.5 . .
H12O C80 H12P 109.5 . .
C79 C80 H12Q 109.5 . .
H12O C80 H12Q 109.5 . .
H12P C80 H12Q 109.5 . .
C87 C88 H12R 109.5 . .
C87 C88 H12S 109.5 . .
H12R C88 H12S 109.5 . .
C87 C88 H12T 109.5 . .
H12R C88 H12T 109.5 . .
H12S C88 H12T 109.5 . .
C83 C82 C81 121.8(10) . .
C83 C82 H12U 106.9 . .
C81 C82 H12U 106.9 . .
C83 C82 H12V 106.9 . .
C81 C82 H12V 106.9 . .
H12U C82 H12V 106.7 . .
C123 C124 H12W 109.5 . .
C123 C124 H12$ 109.5 . .
H12W C124 H12$ 109.5 . .
C123 C124 H12 109.5 . .
H12W C124 H12 109.5 . .
H12$ C124 H12 109.5 . .
C82 C83 C84 112.1(15) . .
C82 C83 H13A 109.2 . .
C84 C83 H13A 109.2 . .
C82 C83 H13B 109.2 . .
C84 C83 H13B 109.2 . .
H13A C83 H13B 107.9 . .
O18 K1 O33 117.0(2) . 2_666
O18 K1 O166 90.3(5) . 2_666
O33 K1 O166 88.3(5) 2_666 2_666
O18 K1 O32 160.5(4) . 2_666
O33 K1 O32 58.50(17) 2_666 2_666
O166 K1 O32 107.9(5) 2_666 2_666
O18 K1 O17 57.22(17) . .
O33 K1 O17 156.2(4) 2_666 .
O166 K1 O17 113.8(5) 2_666 .
O32 K1 O17 118.1(3) 2_666 .
O18 K1 O11 120.7(2) . .
O33 K1 O11 122.0(2) 2_666 .
O166 K1 O11 96.8(5) 2_666 .
O32 K1 O11 65.11(19) 2_666 .
O17 K1 O11 66.37(19) . .
O18 K1 K53 72.8(2) . 2_666
O33 K1 K53 71.4(2) 2_666 2_666
O166 K1 K53 34.7(4) 2_666 2_666
O32 K1 K53 118.7(2) 2_666 2_666
O17 K1 K53 121.8(2) . 2_666
O11 K1 K53 131.5(3) . 2_666
C83 C84 H13C 109.5 . .
C83 C84 H13D 109.5 . .
H13C C84 H13D 109.5 . .
C83 C84 H13E 109.5 . .
H13C C84 H13E 109.5 . .
H13D C84 H13E 109.5 . .
O54 N3 O51 121.4(7) . .
O54 N3 O49 119.7(6) . .
O51 N3 O49 118.8(7) . .
N6 C24S C23S 176.3(14) . .
N29 C13S C11S 170(3) . .
O133 C5S C4S 129(2) . .
O133 C5S C3S 119.5(18) . .
C4S C5S C3S 111.5(17) . .
C5S C3S H3S1 109.5 . .
C5S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
C5S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N24 C14S C12S 177(2) . .
C5S C4S H4S1 109.5 . .
C5S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C5S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
O56 C15S C17S 123.0(13) . .
O56 C15S C16S 124.2(16) . .
C17S C15S C16S 112.8(16) . .
C15S C17S H17A 109.5 . .
C15S C17S H17B 109.5 . .
H17A C17S H17B 109.5 . .
C15S C17S H17C 109.5 . .
H17A C17S H17C 109.5 . .
H17B C17S H17C 109.5 . .
C15S C16S H16X 109.5 . .
C15S C16S H16Y 109.5 . .
H16X C16S H16Y 109.5 . .
C15S C16S H16Z 109.5 . .
H16X C16S H16Z 109.5 . .
H16Y C16S H16Z 109.5 . .
O47 O14' Ga6 68(8) . .
K1 O166 K53 112.0(6) 2_666 .
C131 C132 H16A 109.5 . .
C131 C132 H16B 109.5 . .
H16A C132 H16B 109.5 . .
C131 C132 H16C 109.5 . .
H16A C132 H16C 109.5 . .
H16B C132 H16C 109.5 . .
O2Q O172 K53 138.0(18) 1_655 .
C42' C43' C44' 115(2) . .
C42' C43' H43C 108.4 . .
C44' C43' H43C 108.4 . .
C42' C43' H43D 108.4 . .
C44' C43' H43D 108.4 . .
H43C C43' H43D 107.5 . .
C43' C44' C44X 106(2) . .
C43' C44' H44C 110.5 . .
C44X C44' H44C 110.5 . .
C43' C44' H44D 110.5 . .
C44X C44' H44D 110.5 . .
H44C C44' H44D 108.7 . .
C43' C42' C116 113.1(16) . .
C43' C42' H42D 109.0 . .
C116 C42' H42D 109.0 . .
C43' C42' H42E 109.0 . .
C116 C42' H42E 109.0 . .
H42D C42' H42E 107.8 . .
C44' C44X H44E 109.5 . .
C44' C44X H44F 109.5 . .
H44E C44X H44F 109.5 . .
C44' C44X H44G 109.5 . .
H44E C44X H44G 109.5 . .
H44F C44X H44G 109.5 . .
O2Q C2Q C3Q 167(3) . .
C2Q O2Q O172 137(2) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 O1 1.898(4) .
Ga1 O15 1.899(4) .
Ga1 O2 1.983(4) .
Ga1 O14 1.992(4) .
Ga1 O38 2.035(5) .
Ga1 O37 2.043(5) .
O1 C3 1.376(6) .
C1 C2 1.395(7) .
C1 C6 1.399(7) .
C1 H1 0.9500 .
Ga2 O39 1.922(5) .
Ga2 O26 1.943(4) .
Ga2 O14 1.959(4) .
Ga2 O27 1.969(4) .
Ga2 O13 1.980(4) .
Ga2 O40 2.031(4) .
O2 C4 1.397(6) .
O2 Ga3 1.983(4) .
C2 C3 1.381(8) .
C2 C28 1.533(7) .
Ga3 O25 1.896(4) .
Ga3 O3 1.899(4) .
Ga3 O26 1.983(4) .
Ga3 O41 2.043(5) .
Ga3 O42 2.048(5) .
O3 C5 1.358(6) .
C3 C4 1.389(7) .
Ga4 O30 1.898(4) .
Ga4 O9 1.899(4) 2_666
Ga4 O8 1.973(4) 2_666
Ga4 O29 2.000(4) .
Ga4 O44 2.035(5) .
Ga4 O43 2.055(5) .
O4 C10 1.383(7) .
C4 C5 1.391(7) .
Ga5 O23 1.952(4) .
Ga5 O28 1.960(4) .
Ga5 O45 1.961(5) .
Ga5 O29 1.962(4) .
Ga5 O24 1.969(4) .
Ga5 O46 2.006(5) .
O5 C11 1.394(7) .
O5 K53 2.884(6) .
C5 C6 1.391(8) .
Ga6 O7 1.905(4) 2_666
Ga6 O22 1.906(4) .
Ga6 O8 1.983(4) 2_666
Ga6 O23 1.990(4) .
Ga6 O48 2.025(5) .
Ga6 O47 2.051(7) .
Ga6 O14' 2.20(9) .
O6 C12 1.371(7) .
C6 C7 1.527(7) .
O7 C17 1.376(6) .
O7 Ga6 1.905(4) 2_666
C7 C29 1.528(8) .
C7 C9 1.530(8) .
C7 H7 1.0000 .
O8 C18 1.390(7) .
O8 Ga4 1.973(4) 2_666
O8 Ga6 1.983(4) 2_666
C8 C13 1.393(8) .
C8 C9 1.394(8) .
C8 H8 0.9500 .
O9 C19 1.371(6) .
O9 Ga4 1.899(4) 2_666
C9 C10 1.384(8) .
O10 C24 1.377(7) .
C10 C11 1.386(8) .
O11 C25 1.399(7) .
O11 K1 2.948(8) .
C11 C12 1.384(8) .
O12 C26 1.375(7) .
C12 C13 1.409(7) .
O13 C47 1.389(6) .
C13 C14 1.527(7) .
O14 C48 1.391(6) .
C14 C16 1.536(7) .
C14 C33 1.544(7) .
C14 H14 1.0000 .
O15 C49 1.360(6) .
C15 C20 1.403(7) .
C15 C16 1.403(7) .
C15 H15 0.9500 .
O16 C70 1.382(7) .
C16 C17 1.376(8) .
O17 C69 1.384(7) .
O17 K1 2.948(8) .
C17 C18 1.388(8) .
O18 C68 1.376(7) .
O18 K1 2.727(7) .
C18 C19 1.383(7) .
O19 C63 1.385(7) .
O19 K53 2.760(6) 2_666
C19 C20 1.383(8) .
O20 C62 1.369(7) .
O20 K53 2.758(6) 2_666
C20 C21 1.533(7) .
O21 C61 1.386(7) .
C21 C23 1.512(7) .
C21 C37 1.526(7) .
C21 H21 1.0000 .
O22 C56 1.356(7) .
C22 C23 1.392(7) .
C22 C27 1.394(7) .
C22 H22 0.9500 .
O23 C55 1.392(6) .
C23 C24 1.418(8) .
O24 C54 1.385(6) .
C24 C25 1.367(8) .
O25 C90 1.363(7) .
C25 C26 1.405(8) .
O26 C89 1.388(6) .
C26 C27 1.398(8) .
O27 C94 1.382(6) .
C27 C28 1.524(7) .
O28 C112 1.398(6) .
C28 C41 1.526(7) .
C28 H28 1.0000 .
O29 C113 1.391(6) .
C29 C30 1.540(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
O30 C114 1.354(7) .
O31 C105 1.380(7) .
O32 C106 1.377(7) .
O32 K1 2.828(8) 2_666
O33 C107 1.395(7) .
O33 K1 2.731(7) 2_666
C41 C42 1.528(7) .
C41 H33A 0.9900 .
C41 H33B 0.9900 .
O34 C98 1.389(7) .
O34 K53 2.804(6) .
O35 C99 1.367(7) .
O35 K53 2.707(6) .
O36 C100 1.375(7) .
C37 C38 1.517(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C33 C34 1.507(7) .
C33 H41A 0.9900 .
C33 H41B 0.9900 .
C45 C50 1.404(8) .
C45 C46 1.416(7) .
C45 H45 0.9500 .
C46 C47 1.389(7) .
C46 C51 1.522(7) .
O47 O14' 0.62(6) .
C47 C48 1.380(8) .
C48 C49 1.390(7) .
C49 C50 1.388(7) .
C50 C72 1.524(7) .
C51 C53 1.525(8) .
C51 C73 1.547(7) .
C51 H51 1.0000 .
C52 C53 1.388(8) .
C52 C57 1.397(8) .
C52 H52 0.9500 .
C53 C54 1.394(7) .
C54 C55 1.383(8) .
C55 C56 1.382(8) .
C56 C57 1.396(7) .
C57 C58 1.533(7) .
C58 C60 1.521(8) .
C58 C77 1.535(7) .
C58 H58 1.0000 .
C59 C64 1.396(8) .
C59 C60 1.409(8) .
C59 H59 0.9500 .
C60 C61 1.388(8) .
C61 C62 1.395(9) .
C62 C63 1.386(9) .
C63 C64 1.389(8) .
C64 C65 1.537(8) .
C65 C67 1.528(8) .
C65 C81 1.529(7) .
C65 H65 1.0000 .
C66 C71 1.381(8) .
C66 C67 1.392(8) .
C66 H66 0.9500 .
C67 C68 1.411(8) .
C68 C69 1.389(9) .
C69 C70 1.378(8) .
C70 C71 1.395(8) .
C71 C72 1.528(8) .
C72 C85 1.541(7) .
C72 H72 1.0000 .
C73 C74 1.526(8) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C77 C78 1.543(8) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C81 C82 1.514(10) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C85 C86 1.525(7) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C89 C94 1.383(8) .
C89 C90 1.390(8) .
C90 C91 1.395(7) .
C91 C92 1.385(8) .
C91 C95 1.524(8) .
C92 C93 1.403(8) .
C92 H92 0.9500 .
C93 C94 1.388(7) .
C93 C116 1.511(8) .
C95 C101 1.523(8) .
C95 C117 1.537(7) .
C95 H95 1.0000 .
C96 C97 1.394(8) .
C96 C101 1.395(8) .
C96 H96 0.9500 .
C97 C98 1.392(8) .
C97 C102 1.538(7) .
C98 C99 1.393(8) .
C99 C100 1.385(9) .
C100 C101 1.401(8) .
C102 C121 1.523(8) .
C102 C108 1.539(8) .
C102 H102 1.0000 .
C103 C108 1.391(8) .
C103 C104 1.393(8) .
C103 H103 0.9500 .
C104 C105 1.404(8) .
C104 C109 1.523(8) .
C105 C106 1.388(8) .
C106 C107 1.384(8) .
C107 C108 1.385(8) .
C109 C125 1.528(7) .
C109 C115 1.528(7) .
C109 H109 1.0000 .
C110 C115 1.397(8) .
C110 C111 1.400(7) .
C110 H110 0.9500 .
C111 C112 1.400(7) .
C111 C116 1.506(8) .
C112 C113 1.368(8) .
C113 C114 1.396(8) .
C114 C115 1.398(7) .
C116 C129 1.52(2) .
C116 C42' 1.57(2) .
C116 H116 1.0000 .
C117 C118 1.470(10) .
C117 H11A 0.9900 .
C117 H11B 0.9900 .
C121 C122 1.540(9) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
C125 C126 1.528(9) .
C125 H12C 0.9900 .
C125 H12D 0.9900 .
C129 C130 1.63(2) .
C129 H12E 0.9900 .
C129 H12F 0.9900 .
K53 O20 2.758(6) 2_666
K53 O19 2.759(6) 2_666
K53 O166 2.90(2) .
K53 O172 3.14(3) .
K53 K1 4.720(11) 2_666
C34 C35 1.514(7) .
C34 H32A 0.9900 .
C34 H32B 0.9900 .
C42 C43 1.529(8) .
C42 H35A 0.9900 .
C42 H35B 0.9900 .
C79 C78 1.511(8) .
C79 C80 1.514(9) .
C79 H38A 0.9900 .
C79 H38B 0.9900 .
C78 H44A 0.9900 .
C78 H44B 0.9900 .
C43 C44 1.499(9) .
C43 H74A 0.9900 .
C43 H74B 0.9900 .
C86 C87 1.495(9) .
C86 H75A 0.9900 .
C86 H75B 0.9900 .
C35 C36 1.523(8) .
C35 H76A 0.9900 .
C35 H76B 0.9900 .
C122 C123 1.512(10) .
C122 H78A 0.9900 .
C122 H78B 0.9900 .
C74 C75 1.532(9) .
C74 H79A 0.9900 .
C74 H79B 0.9900 .
C30 C31 1.514(9) .
C30 H80A 0.9900 .
C30 H80B 0.9900 .
C38 C39 1.489(12) .
C38 H82A 0.9900 .
C38 H82B 0.9900 .
C44 H83A 0.9800 .
C44 H83B 0.9800 .
C44 H83C 0.9800 .
C126 C127 1.512(10) .
C126 H84A 0.9900 .
C126 H84B 0.9900 .
C36 H86A 0.9800 .
C36 H86B 0.9800 .
C36 H86C 0.9800 .
C123 C124 1.534(14) .
C123 H87A 0.9900 .
C123 H87B 0.9900 .
C127 C128 1.483(15) .
C127 H88A 0.9900 .
C127 H88B 0.9900 .
C118 C119 1.542(12) .
C118 H30A 0.9900 .
C118 H30B 0.9900 .
C119 C120 1.436(16) .
C119 H31A 0.9900 .
C119 H31B 0.9900 .
C87 C88 1.524(10) .
C87 H34A 0.9900 .
C87 H34B 0.9900 .
C31 C32 1.506(12) .
C31 H36A 0.9900 .
C31 H36B 0.9900 .
C75 C76 1.514(12) .
C75 H39A 0.9900 .
C75 H39B 0.9900 .
C120 H40A 0.9800 .
C120 H40B 0.9800 .
C120 H40C 0.9800 .
C32 H42A 0.9800 .
C32 H42B 0.9800 .
C32 H42C 0.9800 .
C130 C131 1.45(2) .
C130 H43A 0.9900 .
C130 H43B 0.9900 .
C128 H11C 0.9800 .
C128 H11D 0.9800 .
C128 H11E 0.9800 .
C131 C132 1.54(5) .
C131 H11F 0.9900 .
C131 H11G 0.9900 .
C39 C40 1.549(13) .
C39 H12G 0.9900 .
C39 H12H 0.9900 .
C40 H12I 0.9800 .
C40 H12J 0.9800 .
C40 H12K 0.9800 .
C76 H12L 0.9800 .
C76 H12M 0.9800 .
C76 H12N 0.9800 .
C80 H12O 0.9800 .
C80 H12P 0.9800 .
C80 H12Q 0.9800 .
C88 H12R 0.9800 .
C88 H12S 0.9800 .
C88 H12T 0.9800 .
C82 C83 1.427(13) .
C82 H12U 0.9900 .
C82 H12V 0.9900 .
C124 H12W 0.9800 .
C124 H12$ 0.9800 .
C124 H12 0.9800 .
C83 C84 1.496(15) .
C83 H13A 0.9900 .
C83 H13B 0.9900 .
K1 O33 2.731(7) 2_666
K1 O166 2.79(2) 2_666
K1 O32 2.828(8) 2_666
K1 K53 4.720(11) 2_666
C84 H13C 0.9800 .
C84 H13D 0.9800 .
C84 H13E 0.9800 .
Tl1 O1Q 1.03(5) .
Tl2 O145 2.71(3) .
O49 N3 1.292(8) .
Tl3 O6Q 1.63(2) .
N3 O54 1.220(7) .
N3 O51 1.232(7) .
N6 C24S 1.113(12) .
C24S C23S 1.493(17) .
O133 C5S 1.299(17) .
C13S N29 1.141(16) .
C13S C11S 1.469(18) .
C5S C4S 1.467(16) .
C5S C3S 1.484(16) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C14S N24 1.157(16) .
C14S C12S 1.476(17) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
O56 C15S 1.167(14) .
O59 O60 1.563(18) 2_667
O60 O59 1.563(18) 2_667
C15S C17S 1.508(16) .
C15S C16S 1.528(16) .
O8S O64 1.47(6) .
C17S H17A 0.9800 .
C17S H17B 0.9800 .
C17S H17C 0.9800 .
O157 O158 1.16(4) .
C16S H16X 0.9800 .
C16S H16Y 0.9800 .
C16S H16Z 0.9800 .
O163 C1Q 1.71(8) .
O164 O3' 0.92(5) 2_556
O166 K1 2.79(2) 2_666
C3Q C2Q 1.65(4) .
C132 H16A 0.9800 .
C132 H16B 0.9800 .
C132 H16C 0.9800 .
O172 O2Q 1.77(4) 1_655
O22S C4Q 1.36(11) .
C43' C42' 1.46(3) .
C43' C44' 1.512(18) .
C43' H43C 0.9900 .
C43' H43D 0.9900 .
C44' C44X 1.549(19) .
C44' H44C 0.9900 .
C44' H44D 0.9900 .
C42' H42D 0.9900 .
C42' H42E 0.9900 .
O3' O164 0.92(5) 2_556
C44X H44E 0.9800 .
C44X H44F 0.9800 .
C44X H44G 0.9800 .
C2Q O2Q 1.50(4) .
O2Q O172 1.77(4) 1_455
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
O15 Ga1 O1 C3 167.4(3) . .
O2 Ga1 O1 C3 -11.4(3) . .
O38 Ga1 O1 C3 74.9(4) . .
O37 Ga1 O1 C3 -99.0(4) . .
C6 C1 C2 C3 -0.7(8) . .
C6 C1 C2 C28 -179.1(5) . .
O25 Ga3 O3 C5 -164.3(4) . .
O2 Ga3 O3 C5 11.5(4) . .
O41 Ga3 O3 C5 101.1(4) . .
O42 Ga3 O3 C5 -73.7(4) . .
Ga1 O1 C3 C2 -171.0(4) . .
Ga1 O1 C3 C4 9.5(6) . .
C1 C2 C3 O1 179.8(5) . .
C28 C2 C3 O1 -1.8(8) . .
C1 C2 C3 C4 -0.7(8) . .
C28 C2 C3 C4 177.7(5) . .
O1 C3 C4 C5 -179.5(5) . .
C2 C3 C4 C5 1.0(9) . .
O1 C3 C4 O2 -0.2(8) . .
C2 C3 C4 O2 -179.7(5) . .
Ga3 O2 C4 C3 -171.6(4) . .
Ga1 O2 C4 C3 -8.6(6) . .
Ga3 O2 C4 C5 7.7(6) . .
Ga1 O2 C4 C5 170.7(4) . .
Ga3 O3 C5 C6 170.2(4) . .
Ga3 O3 C5 C4 -10.2(6) . .
C3 C4 C5 O3 -179.4(5) . .
O2 C4 C5 O3 1.3(8) . .
C3 C4 C5 C6 0.3(9) . .
O2 C4 C5 C6 -179.0(5) . .
O3 C5 C6 C1 178.0(5) . .
C4 C5 C6 C1 -1.7(8) . .
O3 C5 C6 C7 1.4(8) . .
C4 C5 C6 C7 -178.3(5) . .
C2 C1 C6 C5 2.0(8) . .
C2 C1 C6 C7 178.4(5) . .
C5 C6 C7 C29 -133.8(5) . .
C1 C6 C7 C29 49.8(7) . .
C5 C6 C7 C9 96.2(6) . .
C1 C6 C7 C9 -80.2(6) . .
C13 C8 C9 C10 -2.9(8) . .
C13 C8 C9 C7 -179.6(5) . .
C6 C7 C9 C10 -82.1(6) . .
C29 C7 C9 C10 148.9(5) . .
C6 C7 C9 C8 94.5(6) . .
C29 C7 C9 C8 -34.5(7) . .
C8 C9 C10 O4 179.6(5) . .
C7 C9 C10 O4 -3.7(8) . .
C8 C9 C10 C11 0.9(8) . .
C7 C9 C10 C11 177.6(5) . .
O4 C10 C11 C12 -177.6(5) . .
C9 C10 C11 C12 1.2(9) . .
O4 C10 C11 O5 2.2(8) . .
C9 C10 C11 O5 -179.0(5) . .
K53 O5 C11 C12 93.6(7) . .
K53 O5 C11 C10 -86.2(8) . .
C10 C11 C12 O6 178.2(5) . .
O5 C11 C12 O6 -1.6(8) . .
C10 C11 C12 C13 -1.4(9) . .
O5 C11 C12 C13 178.8(5) . .
C9 C8 C13 C12 2.7(8) . .
C9 C8 C13 C14 -179.0(5) . .
O6 C12 C13 C8 179.9(5) . .
C11 C12 C13 C8 -0.5(8) . .
O6 C12 C13 C14 1.6(8) . .
C11 C12 C13 C14 -178.8(5) . .
C8 C13 C14 C16 -98.0(6) . .
C12 C13 C14 C16 80.1(6) . .
C8 C13 C14 C33 29.4(7) . .
C12 C13 C14 C33 -152.4(5) . .
O1 Ga1 O15 C49 167.6(4) . .
O14 Ga1 O15 C49 -11.3(4) . .
O38 Ga1 O15 C49 -99.9(4) . .
O37 Ga1 O15 C49 73.6(4) . .
C20 C15 C16 C17 -2.0(8) . .
C20 C15 C16 C14 -179.9(5) . .
C13 C14 C16 C17 -97.9(6) . .
C33 C14 C16 C17 134.6(5) . .
C13 C14 C16 C15 80.0(6) . .
C33 C14 C16 C15 -47.6(7) . .
Ga6 O7 C17 C16 -173.5(5) 2_666 .
Ga6 O7 C17 C18 7.6(6) 2_666 .
C15 C16 C17 O7 -177.9(5) . .
C14 C16 C17 O7 0.0(8) . .
C15 C16 C17 C18 0.9(8) . .
C14 C16 C17 C18 178.9(5) . .
O7 C17 C18 C19 179.6(5) . .
C16 C17 C18 C19 0.6(9) . .
O7 C17 C18 O8 -0.7(8) . .
C16 C17 C18 O8 -179.6(5) . .
Ga4 O8 C18 C19 6.7(6) 2_666 .
Ga6 O8 C18 C19 173.6(5) 2_666 .
Ga4 O8 C18 C17 -173.1(5) 2_666 .
Ga6 O8 C18 C17 -6.2(6) 2_666 .
Ga4 O9 C19 C18 -9.4(6) 2_666 .
Ga4 O9 C19 C20 173.2(4) 2_666 .
C17 C18 C19 O9 -178.6(5) . .
O8 C18 C19 O9 1.6(8) . .
C17 C18 C19 C20 -1.2(9) . .
O8 C18 C19 C20 179.1(5) . .
O9 C19 C20 C15 177.5(5) . .
C18 C19 C20 C15 0.2(8) . .
O9 C19 C20 C21 -0.4(8) . .
C18 C19 C20 C21 -177.7(5) . .
C16 C15 C20 C19 1.4(8) . .
C16 C15 C20 C21 179.3(5) . .
C19 C20 C21 C23 100.2(6) . .
C15 C20 C21 C23 -77.6(6) . .
C19 C20 C21 C37 -130.0(6) . .
C15 C20 C21 C37 52.2(7) . .
C27 C22 C23 C24 -3.0(7) . .
C27 C22 C23 C21 -179.9(4) . .
C37 C21 C23 C22 -33.0(7) . .
C20 C21 C23 C22 95.7(6) . .
C37 C21 C23 C24 150.3(5) . .
C20 C21 C23 C24 -81.0(6) . .
C22 C23 C24 C25 1.9(7) . .
C21 C23 C24 C25 178.8(5) . .
C22 C23 C24 O10 -179.0(5) . .
C21 C23 C24 O10 -2.1(7) . .
O3 Ga3 O25 C90 -166.5(4) . .
O26 Ga3 O25 C90 10.5(4) . .
O41 Ga3 O25 C90 -73.8(4) . .
O42 Ga3 O25 C90 101.3(4) . .
O10 C24 C25 O11 1.0(8) . .
C23 C24 C25 O11 -180.0(5) . .
O10 C24 C25 C26 -178.7(5) . .
C23 C24 C25 C26 0.4(8) . .
K1 O11 C25 C24 -88.6(9) . .
K1 O11 C25 C26 91.1(9) . .
C24 C25 C26 O12 176.6(5) . .
O11 C25 C26 O12 -3.0(8) . .
C24 C25 C26 C27 -1.8(8) . .
O11 C25 C26 C27 178.5(5) . .
C23 C22 C27 C26 1.7(7) . .
C23 C22 C27 C28 179.6(4) . .
O12 C26 C27 C22 -177.5(5) . .
C25 C26 C27 C22 0.8(7) . .
O12 C26 C27 C28 4.5(8) . .
C25 C26 C27 C28 -177.2(5) . .
C22 C27 C28 C41 31.2(7) . .
C26 C27 C28 C41 -150.9(5) . .
C22 C27 C28 C2 -96.5(5) . .
C26 C27 C28 C2 81.4(6) . .
C3 C2 C28 C27 -96.7(6) . .
C1 C2 C28 C27 81.6(6) . .
C3 C2 C28 C41 134.3(5) . .
C1 C2 C28 C41 -47.3(7) . .
C6 C7 C29 C30 173.7(5) . .
C9 C7 C29 C30 -59.0(7) . .
O9 Ga4 O30 C114 163.4(4) 2_666 .
O29 Ga4 O30 C114 -13.9(4) . .
O44 Ga4 O30 C114 -102.6(4) . .
O43 Ga4 O30 C114 69.9(4) . .
C27 C28 C41 C42 59.1(6) . .
C2 C28 C41 C42 -174.7(5) . .
C23 C21 C37 C38 -57.5(7) . .
C20 C21 C37 C38 174.7(5) . .
C13 C14 C33 C34 63.2(6) . .
C16 C14 C33 C34 -171.1(5) . .
C50 C45 C46 C47 -0.1(8) . .
C50 C45 C46 C51 -177.6(5) . .
Ga2 O13 C47 C48 -0.4(6) . .
Ga2 O13 C47 C46 179.7(4) . .
C45 C46 C47 C48 2.0(8) . .
C51 C46 C47 C48 179.6(5) . .
C45 C46 C47 O13 -178.0(5) . .
C51 C46 C47 O13 -0.5(8) . .
O13 C47 C48 C49 176.1(5) . .
C46 C47 C48 C49 -3.9(9) . .
O13 C47 C48 O14 -2.1(8) . .
C46 C47 C48 O14 177.8(5) . .
Ga2 O14 C48 C47 3.3(6) . .
Ga1 O14 C48 C47 166.0(4) . .
Ga2 O14 C48 C49 -174.9(4) . .
Ga1 O14 C48 C49 -12.3(6) . .
Ga1 O15 C49 C50 -170.6(4) . .
Ga1 O15 C49 C48 7.5(6) . .
C47 C48 C49 O15 -174.4(5) . .
O14 C48 C49 O15 3.8(8) . .
C47 C48 C49 C50 3.7(9) . .
O14 C48 C49 C50 -178.0(5) . .
O15 C49 C50 C45 176.3(5) . .
C48 C49 C50 C45 -1.7(8) . .
O15 C49 C50 C72 -0.4(8) . .
C48 C49 C50 C72 -178.5(5) . .
C46 C45 C50 C49 0.0(8) . .
C46 C45 C50 C72 176.6(5) . .
C47 C46 C51 C53 -83.3(6) . .
C45 C46 C51 C53 94.1(6) . .
C47 C46 C51 C73 148.3(5) . .
C45 C46 C51 C73 -34.2(7) . .
C57 C52 C53 C54 0.1(8) . .
C57 C52 C53 C51 176.8(5) . .
C46 C51 C53 C52 -91.2(6) . .
C73 C51 C53 C52 36.3(7) . .
C46 C51 C53 C54 85.4(6) . .
C73 C51 C53 C54 -147.1(5) . .
Ga5 O24 C54 C55 -1.4(6) . .
Ga5 O24 C54 C53 178.5(4) . .
C52 C53 C54 C55 -2.5(8) . .
C51 C53 C54 C55 -179.2(5) . .
C52 C53 C54 O24 177.6(5) . .
C51 C53 C54 O24 0.9(8) . .
O24 C54 C55 C56 -175.5(5) . .
C53 C54 C55 C56 4.6(9) . .
O24 C54 C55 O23 0.5(8) . .
C53 C54 C55 O23 -179.4(5) . .
Ga5 O23 C55 C54 0.7(7) . .
Ga6 O23 C55 C54 -165.9(5) . .
Ga5 O23 C55 C56 176.9(4) . .
Ga6 O23 C55 C56 10.3(7) . .
Ga6 O22 C56 C55 -9.8(6) . .
Ga6 O22 C56 C57 169.5(4) . .
C54 C55 C56 O22 175.3(5) . .
O23 C55 C56 O22 -0.9(8) . .
C54 C55 C56 C57 -4.1(9) . .
O23 C55 C56 C57 179.8(5) . .
O22 C56 C57 C52 -177.7(5) . .
C55 C56 C57 C52 1.5(8) . .
O22 C56 C57 C58 -0.5(8) . .
C55 C56 C57 C58 178.8(5) . .
C53 C52 C57 C56 0.3(8) . .
C53 C52 C57 C58 -176.8(5) . .
C56 C57 C58 C60 -86.1(6) . .
C52 C57 C58 C60 91.0(6) . .
C56 C57 C58 C77 145.6(5) . .
C52 C57 C58 C77 -37.3(7) . .
C64 C59 C60 C61 1.2(8) . .
C64 C59 C60 C58 178.6(5) . .
C57 C58 C60 C61 90.3(6) . .
C77 C58 C60 C61 -142.2(6) . .
C57 C58 C60 C59 -87.0(6) . .
C77 C58 C60 C59 40.5(7) . .
C59 C60 C61 O21 -179.1(5) . .
C58 C60 C61 O21 3.4(9) . .
C59 C60 C61 C62 -0.1(9) . .
C58 C60 C61 C62 -177.5(6) . .
K53 O20 C62 C63 -5.3(9) 2_666 .
K53 O20 C62 C61 176.1(5) 2_666 .
O21 C61 C62 O20 -2.2(9) . .
C60 C61 C62 O20 178.7(6) . .
O21 C61 C62 C63 179.3(6) . .
C60 C61 C62 C63 0.1(10) . .
K53 O19 C63 C62 5.9(9) 2_666 .
K53 O19 C63 C64 -174.6(5) 2_666 .
O20 C62 C63 O19 -0.4(10) . .
C61 C62 C63 O19 178.2(6) . .
O20 C62 C63 C64 -179.9(6) . .
C61 C62 C63 C64 -1.3(11) . .
O19 C63 C64 C59 -177.1(6) . .
C62 C63 C64 C59 2.4(9) . .
O19 C63 C64 C65 2.9(9) . .
C62 C63 C64 C65 -177.6(6) . .
C60 C59 C64 C63 -2.4(8) . .
C60 C59 C64 C65 177.6(5) . .
C63 C64 C65 C67 -91.1(7) . .
C59 C64 C65 C67 88.9(6) . .
C63 C64 C65 C81 140.1(6) . .
C59 C64 C65 C81 -39.9(8) . .
C71 C66 C67 C68 1.8(8) . .
C71 C66 C67 C65 -178.4(5) . .
C81 C65 C67 C66 44.8(7) . .
C64 C65 C67 C66 -84.2(6) . .
C81 C65 C67 C68 -135.4(6) . .
C64 C65 C67 C68 95.7(6) . .
K1 O18 C68 C69 17.2(8) . .
K1 O18 C68 C67 -164.3(5) . .
C66 C67 C68 O18 179.0(5) . .
C65 C67 C68 O18 -0.8(8) . .
C66 C67 C68 C69 -2.4(8) . .
C65 C67 C68 C69 177.7(5) . .
K1 O17 C69 C70 165.3(5) . .
K1 O17 C69 C68 -12.4(7) . .
O18 C68 C69 C70 -179.3(5) . .
C67 C68 C69 C70 2.1(9) . .
O18 C68 C69 O17 -1.6(9) . .
C67 C68 C69 O17 179.9(5) . .
O17 C69 C70 O16 1.0(8) . .
C68 C69 C70 O16 178.8(5) . .
O17 C69 C70 C71 -178.7(5) . .
C68 C69 C70 C71 -1.0(9) . .
C67 C66 C71 C70 -0.8(8) . .
C67 C66 C71 C72 -179.5(5) . .
C69 C70 C71 C66 0.3(8) . .
O16 C70 C71 C66 -179.4(5) . .
C69 C70 C71 C72 179.1(5) . .
O16 C70 C71 C72 -0.7(8) . .
C49 C50 C72 C71 82.8(6) . .
C45 C50 C72 C71 -93.8(6) . .
C49 C50 C72 C85 -148.4(5) . .
C45 C50 C72 C85 35.0(8) . .
C66 C71 C72 C50 84.1(6) . .
C70 C71 C72 C50 -94.6(6) . .
C66 C71 C72 C85 -45.0(7) . .
C70 C71 C72 C85 136.3(5) . .
C46 C51 C73 C74 -171.3(5) . .
C53 C51 C73 C74 62.5(7) . .
C60 C58 C77 C78 170.0(5) . .
C57 C58 C77 C78 -64.2(7) . .
C67 C65 C81 C82 60.6(9) . .
C64 C65 C81 C82 -171.0(7) . .
C50 C72 C85 C86 168.2(6) . .
C71 C72 C85 C86 -64.7(7) . .
Ga2 O26 C89 C94 1.9(7) . .
Ga3 O26 C89 C94 -168.2(5) . .
Ga2 O26 C89 C90 179.2(4) . .
Ga3 O26 C89 C90 9.1(6) . .
Ga3 O25 C90 C89 -8.3(6) . .
Ga3 O25 C90 C91 170.8(4) . .
C94 C89 C90 O25 176.3(5) . .
O26 C89 C90 O25 -1.0(8) . .
C94 C89 C90 C91 -2.9(9) . .
O26 C89 C90 C91 179.9(5) . .
O25 C90 C91 C92 -178.5(5) . .
C89 C90 C91 C92 0.6(8) . .
O25 C90 C91 C95 -1.1(8) . .
C89 C90 C91 C95 177.9(5) . .
C90 C91 C92 C93 0.5(8) . .
C95 C91 C92 C93 -176.7(5) . .
C91 C92 C93 C94 0.5(8) . .
C91 C92 C93 C116 177.3(5) . .
Ga2 O27 C94 C89 -4.6(6) . .
Ga2 O27 C94 C93 176.1(4) . .
O26 C89 C94 O27 1.9(8) . .
C90 C89 C94 O27 -175.3(5) . .
O26 C89 C94 C93 -178.8(5) . .
C90 C89 C94 C93 4.0(9) . .
C92 C93 C94 O27 176.5(5) . .
C116 C93 C94 O27 -0.4(8) . .
C92 C93 C94 C89 -2.8(8) . .
C116 C93 C94 C89 -179.7(5) . .
C92 C91 C95 C101 94.8(6) . .
C90 C91 C95 C101 -82.4(6) . .
C92 C91 C95 C117 -34.0(7) . .
C90 C91 C95 C117 148.8(5) . .
C101 C96 C97 C98 -2.9(8) . .
C101 C96 C97 C102 177.2(5) . .
K53 O34 C98 C97 173.1(4) . .
K53 O34 C98 C99 -6.9(8) . .
C96 C97 C98 O34 -178.5(5) . .
C102 C97 C98 O34 1.4(9) . .
C96 C97 C98 C99 1.4(9) . .
C102 C97 C98 C99 -178.7(5) . .
K53 O35 C99 C100 -173.2(4) . .
K53 O35 C99 C98 5.8(8) . .
O34 C98 C99 O35 1.0(9) . .
C97 C98 C99 O35 -179.0(6) . .
O34 C98 C99 C100 -180.0(6) . .
C97 C98 C99 C100 0.0(9) . .
O35 C99 C100 O36 -1.9(9) . .
C98 C99 C100 O36 179.1(5) . .
O35 C99 C100 C101 178.8(5) . .
C98 C99 C100 C101 -0.2(9) . .
C97 C96 C101 C100 2.7(8) . .
C97 C96 C101 C95 -179.4(5) . .
O36 C100 C101 C96 179.7(5) . .
C99 C100 C101 C96 -1.1(8) . .
O36 C100 C101 C95 1.8(8) . .
C99 C100 C101 C95 -179.0(5) . .
C91 C95 C101 C96 -84.1(6) . .
C117 C95 C101 C96 45.1(7) . .
C91 C95 C101 C100 93.7(6) . .
C117 C95 C101 C100 -137.1(5) . .
C98 C97 C102 C121 138.4(6) . .
C96 C97 C102 C121 -41.7(7) . .
C98 C97 C102 C108 -94.0(6) . .
C96 C97 C102 C108 85.9(6) . .
C108 C103 C104 C105 -1.4(8) . .
C108 C103 C104 C109 179.7(5) . .
C103 C104 C105 O31 178.7(5) . .
C109 C104 C105 O31 -2.4(8) . .
C103 C104 C105 C106 -0.5(8) . .
C109 C104 C105 C106 178.5(5) . .
K1 O32 C106 C107 -5.4(8) 2_666 .
K1 O32 C106 C105 175.4(5) 2_666 .
O31 C105 C106 O32 1.8(8) . .
C104 C105 C106 O32 -179.0(5) . .
O31 C105 C106 C107 -177.4(5) . .
C104 C105 C106 C107 1.8(9) . .
O32 C106 C107 C108 179.5(5) . .
C105 C106 C107 C108 -1.3(9) . .
O32 C106 C107 O33 -1.5(8) . .
C105 C106 C107 O33 177.7(5) . .
K1 O33 C107 C106 8.2(8) 2_666 .
K1 O33 C107 C108 -172.8(5) 2_666 .
C106 C107 C108 C103 -0.5(8) . .
O33 C107 C108 C103 -179.5(5) . .
C106 C107 C108 C102 -178.3(5) . .
O33 C107 C108 C102 2.7(8) . .
C104 C103 C108 C107 1.9(8) . .
C104 C103 C108 C102 179.7(5) . .
C121 C102 C108 C107 -145.5(5) . .
C97 C102 C108 C107 87.4(6) . .
C121 C102 C108 C103 36.8(7) . .
C97 C102 C108 C103 -90.3(6) . .
C103 C104 C109 C125 -38.2(7) . .
C105 C104 C109 C125 143.0(5) . .
C103 C104 C109 C115 89.7(6) . .
C105 C104 C109 C115 -89.2(6) . .
C115 C110 C111 C112 0.2(8) . .
C115 C110 C111 C116 -176.4(5) . .
Ga5 O28 C112 C113 0.0(6) . .
Ga5 O28 C112 C111 178.8(4) . .
C110 C111 C112 C113 2.0(8) . .
C116 C111 C112 C113 178.7(5) . .
C110 C111 C112 O28 -176.7(5) . .
C116 C111 C112 O28 0.0(8) . .
O28 C112 C113 O29 -2.2(8) . .
C111 C112 C113 O29 179.0(5) . .
O28 C112 C113 C114 174.9(5) . .
C111 C112 C113 C114 -3.9(9) . .
Ga5 O29 C113 C112 3.1(6) . .
Ga4 O29 C113 C112 163.8(5) . .
Ga5 O29 C113 C114 -174.2(4) . .
Ga4 O29 C113 C114 -13.4(6) . .
Ga4 O30 C114 C113 10.1(6) . .
Ga4 O30 C114 C115 -167.5(4) . .
C112 C113 C114 O30 -174.2(5) . .
O29 C113 C114 O30 3.0(8) . .
C112 C113 C114 C115 3.5(9) . .
O29 C113 C114 C115 -179.4(5) . .
C111 C110 C115 C114 -0.5(8) . .
C111 C110 C115 C109 176.4(5) . .
O30 C114 C115 C110 176.3(5) . .
C113 C114 C115 C110 -1.2(8) . .
O30 C114 C115 C109 -0.8(8) . .
C113 C114 C115 C109 -178.3(5) . .
C104 C109 C115 C110 -89.7(6) . .
C125 C109 C115 C110 38.5(7) . .
C104 C109 C115 C114 87.2(6) . .
C125 C109 C115 C114 -144.6(5) . .
C112 C111 C116 C93 -88.1(6) . .
C110 C111 C116 C93 88.3(6) . .
C112 C111 C116 C129 140.8(12) . .
C110 C111 C116 C129 -42.8(13) . .
C112 C111 C116 C42' 144.9(10) . .
C110 C111 C116 C42' -38.7(11) . .
C94 C93 C116 C111 84.0(6) . .
C92 C93 C116 C111 -92.7(6) . .
C94 C93 C116 C129 -151.5(11) . .
C92 C93 C116 C129 31.9(12) . .
C94 C93 C116 C42' -144.6(10) . .
C92 C93 C116 C42' 38.7(11) . .
C101 C95 C117 C118 61.6(8) . .
C91 C95 C117 C118 -171.0(6) . .
C97 C102 C121 C122 -61.6(7) . .
C108 C102 C121 C122 172.0(5) . .
C104 C109 C125 C126 -64.1(7) . .
C115 C109 C125 C126 169.3(5) . .
C111 C116 C129 C130 -168.3(12) . .
C93 C116 C129 C130 66.1(18) . .
C42' C116 C129 C130 31(7) . .
C14 C33 C34 C35 -169.5(5) . .
C28 C41 C42 C43 168.1(5) . .
C80 C79 C78 C77 178.2(6) . .
C58 C77 C78 C79 164.2(6) . .
C41 C42 C43 C44 171.2(6) . .
C72 C85 C86 C87 -174.3(8) . .
C33 C34 C35 C36 179.3(6) . .
C102 C121 C122 C123 159.1(6) . .
C51 C73 C74 C75 177.5(7) . .
C7 C29 C30 C31 -169.6(7) . .
C21 C37 C38 C39 -59.4(10) . .
C109 C125 C126 C127 -170.9(7) . .
C121 C122 C123 C124 179.7(7) . .
C125 C126 C127 C128 -62.7(11) . .
C95 C117 C118 C119 177.1(7) . .
C117 C118 C119 C120 -65.7(12) . .
C85 C86 C87 C88 176.1(10) . .
C29 C30 C31 C32 75.4(10) . .
C73 C74 C75 C76 178.3(9) . .
C116 C129 C130 C131 179(2) . .
C129 C130 C131 C132 64(3) . .
C37 C38 C39 C40 -174.4(12) . .
C65 C81 C82 C83 46.0(14) . .
C81 C82 C83 C84 71.8(18) . .
C42' C43' C44' C44X 48(4) . .
C44' C43' C42' C116 175(2) . .
C111 C116 C42' C43' -70.9(19) . .
C93 C116 C42' C43' 162.1(15) . .
C129 C116 C42' C43' -51(8) . .
C3Q C2Q O2Q O172 -162(11) . 1_455
