#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:06:50 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179032 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/30/4123052.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_4123052
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 H360 Ga12 O96  Rb1.74 Tl1.94, 6(NO3), 8(C2H3N), 4(C2H6O), 60(H2O)'
_chemical_formula_sum            'C288 H528 Ga12 N14 O178 Rb1.77 Tl1.74'
_chemical_formula_weight         8378.74
_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                111.113(2)
_cell_angle_beta                 105.909(2)
_cell_angle_gamma                108.1800(10)
_cell_formula_units_Z            1
_cell_length_a                   21.834(2)
_cell_length_b                   22.851(3)
_cell_length_c                   23.985(4)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.3
_cell_volume                     9545(2)
_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 0.973
_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  0.0708
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       27
_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       -30
_diffrn_reflns_number            109418
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         1.011
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.55
_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    1.458
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.015
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2149
_refine_ls_number_reflns         42689
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.2003
_refine_ls_R_factor_gt           0.1010
_refine_ls_shift/su_max          0.006
_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          0.2930
_refine_ls_wR_factor_ref         0.3570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20319
_reflns_number_total             42689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5107354_si_002.cif
_cod_data_source_block           GATLNRB
_cod_database_code               4123052
#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   0.452
_shelx_estimated_absorpt_t_max   0.704
_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 0.58466(4) 0.66490(4) 0.87250(4) 0.0313(2) Uani 1 1 d . . . . .
O1 O 0.6582(3) 0.7387(2) 0.8754(3) 0.0323(12) Uani 1 1 d . . . . .
C1 C 0.8305(4) 0.7473(4) 0.8795(3) 0.0297(16) Uani 1 1 d . . . . .
Ga2 Ga 0.46170(5) 0.48470(4) 0.83039(4) 0.0342(2) Uani 1 1 d . . . . .
O2 O 0.6342(3) 0.6066(3) 0.8458(3) 0.0363(12) Uani 1 1 d . . . . .
C2 C 0.7784(4) 0.7704(4) 0.8840(3) 0.0293(16) Uani 1 1 d . . . . .
Ga3 Ga 0.64340(5) 0.52148(4) 0.83799(4) 0.0348(2) Uani 1 1 d . . . . .
O3 O 0.7321(3) 0.5619(3) 0.8357(3) 0.0381(13) Uani 1 1 d . . . . .
C3 C 0.7127(4) 0.7222(4) 0.8727(4) 0.0296(16) Uani 1 1 d . . . . .
Ga4 Ga 0.19333(5) 0.18975(5) 0.49115(4) 0.0366(2) Uani 1 1 d . . . . .
O4 O 0.7708(3) 0.5144(3) 0.7390(3) 0.0445(14) Uani 1 1 d . . . . .
C4 C 0.7014(4) 0.6550(4) 0.8580(4) 0.0316(17) Uani 1 1 d . . . . .
Ga5 Ga 0.23958(6) 0.32105(5) 0.66290(4) 0.0385(2) Uani 1 1 d . . . . .
O5 O 0.7643(3) 0.4857(3) 0.6187(3) 0.0554(17) Uani 1 1 d . . . . .
C5 C 0.7513(4) 0.6315(4) 0.8537(4) 0.0357(18) Uani 1 1 d . . . . .
Ga6 Ga 0.13423(5) 0.33262(5) 0.51938(4) 0.0413(3) Uani 1 1 d . . . . .
O6 O 0.8583(3) 0.5751(3) 0.5988(3) 0.0476(15) Uani 1 1 d . . . . .
C6 C 0.8184(4) 0.6779(4) 0.8651(4) 0.0301(16) Uani 1 1 d . . . . .
O7 O 0.9036(3) 0.6757(3) 0.5663(2) 0.0391(13) Uani 1 1 d . . . . .
C7 C 0.8741(4) 0.6519(4) 0.8586(3) 0.0331(17) Uani 1 1 d D . . . .
H7 H 0.8572 0.6065 0.8597 0.040 Uiso 1 1 calc R U . . .
O8 O 0.8374(3) 0.7410(3) 0.5195(3) 0.0461(15) Uani 1 1 d . . . . .
C8 C 0.9165(4) 0.6798(4) 0.7782(3) 0.0292(16) Uani 1 1 d . . . . .
O9 O 0.8261(3) 0.8505(3) 0.6003(3) 0.0383(13) Uani 1 1 d . . . . .
C9 C 0.8716(4) 0.6323(4) 0.7893(4) 0.0285(16) Uani 1 1 d . . . . .
O10 O 0.7307(3) 0.8517(3) 0.6542(3) 0.0424(14) Uani 1 1 d . . . . .
C10 C 0.8203(4) 0.5680(4) 0.7346(4) 0.0345(18) Uani 1 1 d . . . . .
O11 O 0.6233(3) 0.7978(3) 0.6834(3) 0.0515(16) Uani 1 1 d . . . . .
C11 C 0.8180(4) 0.5514(4) 0.6730(4) 0.0371(19) Uani 1 1 d . . . . .
O12 O 0.6471(3) 0.7992(3) 0.7992(3) 0.0413(13) Uani 1 1 d . . . . .
C12 C 0.8648(4) 0.5988(4) 0.6634(4) 0.0350(18) Uani 1 1 d . . . . .
O13 O 0.3744(3) 0.4909(3) 0.8324(3) 0.0385(13) Uani 1 1 d . . . . .
C13 C 0.9175(4) 0.6648(4) 0.7171(4) 0.0311(17) Uani 1 1 d . . . . .
O14 O 0.5062(3) 0.5868(3) 0.8680(3) 0.0381(13) Uani 1 1 d . . . . .
C14 C 0.9689(4) 0.7175(4) 0.7065(3) 0.0320(17) Uani 1 1 d D . . . .
H14 H 0.9795 0.6895 0.6709 0.038 Uiso 1 1 calc R U . . .
O15 O 0.5385(3) 0.7202(3) 0.9005(3) 0.0365(12) Uani 1 1 d . . . . .
C15 C 0.9248(4) 0.8119(4) 0.7213(4) 0.0337(17) Uani 1 1 d . . . . .
O16 O 0.5556(3) 0.8245(3) 0.8755(3) 0.0393(13) Uani 1 1 d . . . . .
C16 C 0.9326(4) 0.7552(4) 0.6800(4) 0.0314(17) Uani 1 1 d . . . . .
O17 O 0.5338(3) 0.8371(3) 0.7661(3) 0.0496(15) Uani 1 1 d . . . . .
C17 C 0.9019(4) 0.7322(4) 0.6116(4) 0.0354(18) Uani 1 1 d . . . . .
O18 O 0.4029(3) 0.8115(3) 0.6847(3) 0.0458(14) Uani 1 1 d . . . . .
C18 C 0.8689(5) 0.7660(4) 0.5888(4) 0.042(2) Uani 1 1 d . . . . .
O19 O 0.2772(4) 0.7080(3) 0.5811(3) 0.0581(17) Uani 1 1 d . . . . .
C19 C 0.8622(4) 0.8219(4) 0.6292(4) 0.0358(18) Uani 1 1 d . . . . .
O20 O 0.1877(4) 0.5711(3) 0.4878(3) 0.073(2) Uani 1 1 d . . . . .
C20 C 0.8907(4) 0.8461(4) 0.6973(4) 0.0310(17) Uani 1 1 d . . . . .
O21 O 0.0970(3) 0.4839(3) 0.5101(3) 0.0460(14) Uani 1 1 d . . . . .
C21 C 0.8817(4) 0.9074(4) 0.7432(4) 0.0329(17) Uani 1 1 d D . . . .
H21 H 0.8664 0.9294 0.7163 0.039 Uiso 1 1 calc R U . . .
O22 O 0.1036(3) 0.3999(3) 0.5585(2) 0.0376(13) Uani 1 1 d . . . . .
C22 C 0.8322(4) 0.8748(4) 0.8185(4) 0.0309(17) Uani 1 1 d . . . . .
O23 O 0.1794(4) 0.3460(3) 0.6095(3) 0.0545(17) Uani 1 1 d . . . . .
C23 C 0.8217(4) 0.8791(3) 0.7592(4) 0.0290(16) Uani 1 1 d . . . . .
O24 O 0.2570(3) 0.4042(3) 0.7409(3) 0.0413(14) Uani 1 1 d . . . . .
C24 C 0.7497(4) 0.8519(4) 0.7134(4) 0.0341(18) Uani 1 1 d . . . . .
O25 O 0.6552(3) 0.4432(3) 0.8401(3) 0.0390(13) Uani 1 1 d . . . . .
C25 C 0.6947(4) 0.8250(4) 0.7297(4) 0.0318(17) Uani 1 1 d . . . . .
O26 O 0.5483(3) 0.4760(3) 0.8349(3) 0.0445(14) Uani 1 1 d . . . . .
C26 C 0.7074(4) 0.8242(4) 0.7883(4) 0.0321(17) Uani 1 1 d . . . . .
O27 O 0.4176(3) 0.3836(3) 0.8032(3) 0.0411(13) Uani 1 1 d . . . . .
C27 C 0.7775(4) 0.8493(4) 0.8342(4) 0.0300(17) Uani 1 1 d . . . . .
O28 O 0.2966(3) 0.2957(3) 0.7197(2) 0.0357(12) Uani 1 1 d . . . . .
C28 C 0.7905(4) 0.8444(3) 0.8981(3) 0.0293(16) Uani 1 1 d D . . . .
H28 H 0.7527 0.8516 0.9114 0.035 Uiso 1 1 calc R U . . .
O29 O 0.2178(3) 0.2325(3) 0.5878(3) 0.0393(13) Uani 1 1 d . . . . .
C29 C 0.9472(4) 0.6997(4) 0.9163(4) 0.041(2) Uani 1 1 d D . . . .
H29A H 0.9426 0.7095 0.9582 0.049 Uiso 1 1 calc R U . . .
H29B H 0.9674 0.7451 0.9166 0.049 Uiso 1 1 calc R U . . .
O30 O 0.2182(3) 0.1205(3) 0.5023(3) 0.0373(13) Uani 1 1 d . . . . .
O31 O 0.2784(3) 0.0761(3) 0.4289(3) 0.0424(14) Uani 1 1 d . . . . .
O32 O 0.3870(3) 0.1245(3) 0.4008(3) 0.0497(15) Uani 1 1 d . . . . .
O33 O 0.5181(3) 0.1404(3) 0.4655(3) 0.0475(15) Uani 1 1 d . . . . .
C33 C 0.8630(4) 0.9016(4) 0.9571(4) 0.0353(18) Uani 1 1 d D . . . .
H33A H 0.8673 0.8938 0.9957 0.042 Uiso 1 1 calc R U . . .
H33B H 0.9019 0.8968 0.9454 0.042 Uiso 1 1 calc R U . . .
O34 O 0.6516(3) 0.2312(3) 0.5660(3) 0.0521(16) Uani 1 1 d . . . . .
O35 O 0.7330(3) 0.3649(3) 0.6670(3) 0.0543(17) Uani 1 1 d . . . . .
O36 O 0.7335(3) 0.4036(3) 0.7869(3) 0.0449(14) Uani 1 1 d . . . . .
O37 O 0.5203(3) 0.6227(3) 0.7735(3) 0.0550(16) Uani 1 1 d . . . . .
C37 C 0.9526(4) 0.9653(4) 0.8027(4) 0.042(2) Uani 1 1 d D . . . .
H37A H 0.9883 0.9808 0.7864 0.051 Uiso 1 1 calc R U . . .
H37B H 0.9703 0.9455 0.8304 0.051 Uiso 1 1 calc R U . . .
O38 O 0.6447(3) 0.6913(3) 0.9673(3) 0.0506(15) Uani 1 1 d . . . . .
O39 O 0.4341(4) 0.4716(4) 0.7416(3) 0.066(2) Uani 1 1 d . . . . .
O40 O 0.4881(3) 0.4975(3) 0.9229(3) 0.0504(15) Uani 1 1 d . . . . .
O41 O 0.5899(4) 0.4726(4) 0.7375(3) 0.0656(18) Uiso 1 1 d . . . . .
C41 C 1.0417(4) 0.7696(4) 0.7686(4) 0.0367(18) Uani 1 1 d D . . . .
H41A H 1.0715 0.8039 0.7591 0.044 Uiso 1 1 calc R U . . .
H41B H 1.0332 0.7962 0.8061 0.044 Uiso 1 1 calc R U . . .
O42 O 0.6902(3) 0.5745(3) 0.9408(3) 0.0513(15) Uani 1 1 d . . . . .
O43 O 0.2980(3) 0.2604(3) 0.5226(3) 0.0584(17) Uiso 1 1 d . . . . .
O44 O 0.0888(3) 0.1317(4) 0.4714(3) 0.0580(17) Uani 1 1 d . . . . .
O45 O 0.3193(4) 0.3699(3) 0.6493(3) 0.068(2) Uani 1 1 d . . . . .
C45 C 0.3545(4) 0.6548(4) 0.8807(3) 0.0328(17) Uani 1 1 d . . . . .
O46 O 0.1552(3) 0.2656(4) 0.6727(3) 0.0555(17) Uani 1 1 d . . . . .
C46 C 0.3337(4) 0.5824(4) 0.8594(4) 0.0321(17) Uani 1 1 d . . . . .
O47 O 0.2321(3) 0.4072(4) 0.5432(3) 0.0661(19) Uani 1 1 d . . . . .
C47 C 0.3866(4) 0.5609(4) 0.8546(4) 0.0337(17) Uani 1 1 d . . . . .
O48 O 0.0441(4) 0.2521(3) 0.5004(4) 0.0676(19) Uani 1 1 d . . . . .
C48 C 0.4539(4) 0.6086(4) 0.8710(4) 0.0377(19) Uani 1 1 d . . . . .
C49 C 0.4732(4) 0.6799(4) 0.8907(4) 0.0330(17) Uani 1 1 d . . . . .
C50 C 0.4205(4) 0.7026(4) 0.8953(3) 0.0305(16) Uani 1 1 d . . . . .
C51 C 0.2579(4) 0.5294(4) 0.8388(4) 0.0328(17) Uani 1 1 d D . . . .
H51 H 0.2626 0.4914 0.8482 0.039 Uiso 1 1 calc R U . . .
C52 C 0.1725(4) 0.5208(4) 0.7359(4) 0.0300(17) Uani 1 1 d . . . . .
C53 C 0.2144(4) 0.4943(4) 0.7646(4) 0.0318(17) Uani 1 1 d . . . . .
C54 C 0.2161(4) 0.4351(4) 0.7205(4) 0.0391(19) Uani 1 1 d . . . . .
C55 C 0.1770(5) 0.4053(4) 0.6537(4) 0.041(2) Uani 1 1 d . . . . .
C56 C 0.1370(4) 0.4330(4) 0.6256(4) 0.0363(18) Uani 1 1 d . . . . .
C57 C 0.1337(4) 0.4916(4) 0.6684(4) 0.0319(17) Uani 1 1 d . . . . .
C58 C 0.0920(4) 0.5245(4) 0.6382(4) 0.0320(17) Uani 1 1 d D . . . .
H58 H 0.0524 0.4852 0.5943 0.038 Uiso 1 1 calc R U . . .
C59 C 0.1847(4) 0.6455(4) 0.6713(4) 0.0345(18) Uani 1 1 d . . . . .
C60 C 0.1397(4) 0.5758(4) 0.6238(4) 0.0328(17) Uani 1 1 d . . . . .
C61 C 0.1399(5) 0.5515(4) 0.5618(4) 0.0396(19) Uani 1 1 d . . . . .
C62 C 0.1860(5) 0.5976(4) 0.5489(4) 0.048(2) Uani 1 1 d . . . . .
C63 C 0.2313(5) 0.6663(4) 0.5963(4) 0.042(2) Uani 1 1 d . . . . .
C64 C 0.2308(4) 0.6925(4) 0.6580(4) 0.0354(18) Uani 1 1 d . . . . .
C65 C 0.2797(4) 0.7710(4) 0.7098(4) 0.0342(18) Uani 1 1 d D . . . .
H65 H 0.2892 0.7957 0.6839 0.041 Uiso 1 1 calc R U . . .
C66 C 0.3634(4) 0.7761(4) 0.8109(4) 0.0330(17) Uani 1 1 d . . . . .
C67 C 0.3523(4) 0.7845(4) 0.7549(4) 0.0373(19) Uani 1 1 d . . . . .
C68 C 0.4109(4) 0.8043(4) 0.7399(4) 0.0373(19) Uani 1 1 d . . . . .
C69 C 0.4789(4) 0.8180(4) 0.7833(4) 0.0378(18) Uiso 1 1 d . . . . .
C70 C 0.4875(4) 0.8106(4) 0.8382(4) 0.0326(17) Uani 1 1 d . . . . .
C71 C 0.4305(4) 0.7895(4) 0.8546(4) 0.0325(17) Uani 1 1 d . . . . .
C72 C 0.4399(4) 0.7794(4) 0.9143(4) 0.0298(16) Uani 1 1 d D . . . .
H72 H 0.4925 0.8066 0.9440 0.036 Uiso 1 1 calc R U . . .
C73 C 0.2234(4) 0.5609(4) 0.8813(4) 0.043(2) Uani 1 1 d D . . . .
H73A H 0.2572 0.5844 0.9287 0.052 Uiso 1 1 calc R U . . .
H73B H 0.2158 0.5975 0.8719 0.052 Uiso 1 1 calc R U . . .
C77 C 0.0563(4) 0.5550(4) 0.6799(4) 0.041(2) Uani 1 1 d D . . . .
H77A H 0.0937 0.5920 0.7251 0.049 Uiso 1 1 calc R U . . .
H77B H 0.0323 0.5775 0.6597 0.049 Uiso 1 1 calc R U . . .
C81 C 0.2420(5) 0.8039(4) 0.7472(5) 0.048(2) Uani 1 1 d D . . . .
H81A H 0.1954 0.7933 0.7145 0.058 Uiso 1 1 calc R U . . .
H81B H 0.2321 0.7817 0.7745 0.058 Uiso 1 1 calc R U . . .
C85 C 0.4042(5) 0.8104(4) 0.9556(4) 0.042(2) Uani 1 1 d D . . . .
H85A H 0.3522 0.7883 0.9271 0.051 Uiso 1 1 calc R U . . .
H85B H 0.4103 0.7984 0.9919 0.051 Uiso 1 1 calc R U . . .
C89 C 0.5365(5) 0.4082(4) 0.8244(4) 0.042(2) Uani 1 1 d . . . . .
C90 C 0.5921(4) 0.3915(4) 0.8264(4) 0.0337(17) Uani 1 1 d . . . . .
C91 C 0.5811(4) 0.3242(4) 0.8153(4) 0.0342(18) Uani 1 1 d . . . . .
C92 C 0.5142(5) 0.2771(4) 0.8027(4) 0.0369(19) Uani 1 1 d . . . . .
C93 C 0.4558(4) 0.2930(4) 0.7983(4) 0.0316(17) Uani 1 1 d . . . . .
C94 C 0.4676(4) 0.3588(4) 0.8077(4) 0.0361(18) Uani 1 1 d . . . . .
C95 C 0.6430(4) 0.3050(4) 0.8160(4) 0.0376(19) Uani 1 1 d D . . . .
H95 H 0.6883 0.3493 0.8493 0.045 Uiso 1 1 calc R U . . .
C96 C 0.6020(4) 0.2163(4) 0.6954(4) 0.0354(18) Uani 1 1 d . . . . .
C97 C 0.6033(4) 0.1958(4) 0.6349(4) 0.0350(18) Uani 1 1 d . . . . .
C98 C 0.6465(5) 0.2455(4) 0.6254(4) 0.043(2) Uani 1 1 d . . . . .
C99 C 0.6911(5) 0.3164(4) 0.6777(4) 0.044(2) Uani 1 1 d . . . . .
C100 C 0.6887(4) 0.3342(4) 0.7393(4) 0.0398(19) Uani 1 1 d . . . . .
C101 C 0.6450(4) 0.2857(4) 0.7500(4) 0.0323(17) Uani 1 1 d . . . . .
C102 C 0.5564(4) 0.1187(4) 0.5787(4) 0.0354(18) Uani 1 1 d D . . . .
H102 H 0.5788 0.1112 0.5472 0.043 Uiso 1 1 calc R U . . .
C103 C 0.4250(4) 0.0839(4) 0.5565(4) 0.0353(18) Uani 1 1 d . . . . .
C104 C 0.3558(4) 0.0721(4) 0.5226(4) 0.0326(17) Uani 1 1 d . . . . .
C105 C 0.3444(4) 0.0864(4) 0.4685(4) 0.0376(19) Uani 1 1 d . . . . .
C106 C 0.3992(4) 0.1105(4) 0.4519(4) 0.0373(19) Uani 1 1 d . . . . .
C107 C 0.4661(4) 0.1186(4) 0.4857(4) 0.0349(18) Uani 1 1 d . . . . .
C108 C 0.4811(4) 0.1064(4) 0.5394(4) 0.0314(17) Uani 1 1 d . . . . .
C109 C 0.2971(4) 0.0488(4) 0.5420(4) 0.0331(17) Uani 1 1 d D . . . .
H109 H 0.2512 0.0239 0.5008 0.040 Uiso 1 1 calc R U . . .
C110 C 0.3339(4) 0.1431(4) 0.6607(4) 0.0336(17) Uani 1 1 d . . . . .
C111 C 0.3361(4) 0.2036(4) 0.7056(4) 0.0295(16) Uani 1 1 d . . . . .
C112 C 0.2967(4) 0.2331(4) 0.6798(4) 0.0354(18) Uani 1 1 d . . . . .
C113 C 0.2579(4) 0.2032(4) 0.6140(4) 0.0360(18) Uani 1 1 d . . . . .
C114 C 0.2560(4) 0.1435(4) 0.5679(4) 0.0326(17) Uani 1 1 d . . . . .
C115 C 0.2948(4) 0.1122(4) 0.5910(4) 0.0313(17) Uani 1 1 d . . . . .
C116 C 0.3823(5) 0.2394(4) 0.7803(4) 0.0383(19) Uani 1 1 d D . . . .
H116 H 0.3600 0.2668 0.8022 0.046 Uiso 1 1 calc R U . . .
C117 C 0.6419(5) 0.2515(5) 0.8395(4) 0.048(2) Uani 1 1 d D . . . .
H11A H 0.6005 0.2053 0.8053 0.058 Uiso 1 1 calc R U . . .
H11B H 0.6353 0.2663 0.8807 0.058 Uiso 1 1 calc R U . . .
C121 C 0.5581(4) 0.0673(4) 0.6052(4) 0.0397(19) Uani 1 1 d D . . . .
H12A H 0.5408 0.0762 0.6400 0.048 Uiso 1 1 calc R U . . .
H12B H 0.5254 0.0184 0.5687 0.048 Uiso 1 1 calc R U . . .
C125 C 0.2981(5) -0.0048(4) 0.5662(4) 0.043(2) Uani 1 1 d D . . . .
H12C H 0.2609 -0.0143 0.5823 0.052 Uiso 1 1 calc R U . . .
H12D H 0.3453 0.0152 0.6036 0.052 Uiso 1 1 calc R U . . .
C129 C 0.3815(6) 0.1867(5) 0.8063(4) 0.053(2) Uani 1 1 d D . . . .
H12E H 0.3318 0.1487 0.7848 0.064 Uiso 1 1 calc R U . . .
H12F H 0.4112 0.1648 0.7926 0.064 Uiso 1 1 calc R U . . .
N49 N 0.3948(3) 0.4301(3) 0.6727(3) 0.0260(13) Uani 1 1 d . . . . .
O50 O 0.5896(4) 0.6217(4) 1.0250(4) 0.078(2) Uani 1 1 d D . . . .
C42 C 1.0820(4) 0.7310(4) 0.7884(4) 0.0365(18) Uani 1 1 d D . . . .
H74A H 1.0486 0.6904 0.7886 0.044 Uiso 1 1 calc R U . . .
H74B H 1.0986 0.7124 0.7546 0.044 Uiso 1 1 calc R U . . .
N8 N 0.6455(5) 0.6262(5) 1.0682(5) 0.075(3) Uani 1 1 d D . . . .
C34 C 0.8728(5) 0.9760(4) 0.9768(4) 0.046(2) Uani 1 1 d D . . . .
H75A H 0.8293 0.9786 0.9799 0.055 Uiso 1 1 calc R U . . .
H75B H 0.8788 0.9877 0.9421 0.055 Uiso 1 1 calc R U . . .
C35 C 0.9378(4) 1.0299(4) 1.0433(4) 0.051(2) Uani 1 1 d D . . . .
H76A H 0.9290 1.0221 1.0790 0.062 Uiso 1 1 calc R U . . .
H76B H 0.9801 1.0231 1.0422 0.062 Uiso 1 1 calc R U . . .
C79 C -0.0212(5) 0.5286(5) 0.7383(5) 0.049(2) Uani 1 1 d D . . . .
H78A H -0.0393 0.5612 0.7310 0.059 Uiso 1 1 calc R U . . .
H78B H 0.0209 0.5560 0.7821 0.059 Uiso 1 1 calc R U . . .
O79 O 0.6356(5) 0.5846(6) 1.0881(6) 0.119(4) Uani 1 1 d D . . . .
C86 C 0.4349(5) 0.8904(4) 0.9858(5) 0.052(2) Uani 1 1 d D . . . .
H80A H 0.4872 0.9126 1.0130 0.062 Uiso 1 1 calc R U . . .
H80B H 0.4269 0.9025 0.9496 0.062 Uiso 1 1 calc R U . . .
O81 O 0.7058(4) 0.6777(5) 1.0922(5) 0.116(4) Uani 1 1 d D . . . .
C74 C 0.1525(5) 0.5075(5) 0.8696(5) 0.055(2) Uani 1 1 d D . . . .
H82A H 0.1597 0.4707 0.8789 0.066 Uiso 1 1 calc R U . . .
H82B H 0.1182 0.4842 0.8223 0.066 Uiso 1 1 calc R U . . .
C38 C 0.9468(6) 1.0295(5) 0.8458(5) 0.064(3) Uani 1 1 d D . . . .
H83A H 0.9141 1.0141 0.8649 0.077 Uiso 1 1 calc R U . . .
H83B H 0.9946 1.0639 0.8833 0.077 Uiso 1 1 calc R U . . .
C78 C 0.0012(5) 0.4990(4) 0.6853(5) 0.056(3) Uani 1 1 d D . . . .
H84A H -0.0418 0.4690 0.6420 0.067 Uiso 1 1 calc R U . . .
H84B H 0.0216 0.4685 0.6942 0.067 Uiso 1 1 calc R U . . .
C43 C 1.1458(5) 0.7771(5) 0.8556(4) 0.054(2) Uani 1 1 d D . . . .
H86A H 1.1292 0.7949 0.8897 0.064 Uiso 1 1 calc R U . . .
H86B H 1.1788 0.8183 0.8558 0.064 Uiso 1 1 calc R U . . .
C30 C 0.9994(5) 0.6666(6) 0.9128(5) 0.065(3) Uani 1 1 d D . . . .
H87A H 0.9761 0.6184 0.9064 0.078 Uiso 1 1 calc R U . . .
H87B H 1.0086 0.6625 0.8737 0.078 Uiso 1 1 calc R U . . .
C122 C 0.6335(5) 0.0747(5) 0.6342(5) 0.058(3) Uani 1 1 d D . . . .
H30A H 0.6438 0.0494 0.5976 0.070 Uiso 1 1 calc R U . . .
H30B H 0.6688 0.1252 0.6579 0.070 Uiso 1 1 calc R U . . .
C44 C 1.1861(5) 0.7385(6) 0.8739(5) 0.071(3) Uani 1 1 d D . . . .
H31A H 1.2272 0.7708 0.9176 0.106 Uiso 1 1 calc R U . . .
H31B H 1.2031 0.7210 0.8406 0.106 Uiso 1 1 calc R U . . .
H31C H 1.1542 0.6986 0.8755 0.106 Uiso 1 1 calc R U . . .
C36 C 0.9531(6) 1.1043(4) 1.0586(5) 0.076(3) Uani 1 1 d D . . . .
H32A H 0.9951 1.1375 1.1014 0.114 Uiso 1 1 calc R U . . .
H32B H 0.9116 1.1114 1.0606 0.114 Uiso 1 1 calc R U . . .
H32C H 0.9626 1.1124 1.0237 0.114 Uiso 1 1 calc R U . . .
C80 C -0.0791(5) 0.4709(5) 0.7385(6) 0.067(3) Uani 1 1 d D . . . .
H34A H -0.0923 0.4921 0.7738 0.101 Uiso 1 1 calc R U . . .
H34B H -0.0611 0.4389 0.7464 0.101 Uiso 1 1 calc R U . . .
H34C H -0.1213 0.4443 0.6955 0.101 Uiso 1 1 calc R U . . .
C126 C 0.2842(6) -0.0745(4) 0.5096(5) 0.058(3) Uani 1 1 d D . . . .
H35A H 0.2401 -0.0908 0.4702 0.069 Uiso 1 1 calc R U . . .
H35B H 0.3244 -0.0653 0.4971 0.069 Uiso 1 1 calc R U . . .
C123 C 0.6416(6) 0.0456(6) 0.6813(5) 0.070(3) Uani 1 1 d D . . . .
H36A H 0.6073 -0.0052 0.6575 0.084 Uiso 1 1 calc R U . . .
H36B H 0.6306 0.0703 0.7177 0.084 Uiso 1 1 calc R U . . .
C31 C 1.0701(5) 0.7088(7) 0.9742(5) 0.079(4) Uani 1 1 d D . . . .
H38A H 1.0867 0.7598 0.9894 0.095 Uiso 1 1 calc R U . . .
H38B H 1.1065 0.6963 0.9636 0.095 Uiso 1 1 calc R U . . .
C75 C 0.1205(6) 0.5411(6) 0.9130(6) 0.087(4) Uani 1 1 d D . . . .
H39A H 0.1552 0.5646 0.9601 0.104 Uiso 1 1 calc R U . . .
H39B H 0.1138 0.5780 0.9036 0.104 Uiso 1 1 calc R U . . .
C127 C 0.2759(6) -0.1328(5) 0.5272(6) 0.073(3) Uani 1 1 d D . . . .
H40A H 0.2360 -0.1420 0.5401 0.088 Uiso 1 1 calc R U . . .
H40B H 0.2634 -0.1766 0.4875 0.088 Uiso 1 1 calc R U . . .
C87 C 0.4008(7) 0.9203(5) 1.0288(6) 0.082(4) Uani 1 1 d D . . . .
H42A H 0.4055 0.9053 1.0629 0.099 Uiso 1 1 calc R U . . .
H42B H 0.3491 0.9011 1.0008 0.099 Uiso 1 1 calc R U . . .
C82 C 0.2846(7) 0.8826(5) 0.7916(6) 0.087(4) Uani 1 1 d D . . . .
H43A H 0.2538 0.8993 0.8094 0.105 Uiso 1 1 calc R U . . .
H43B H 0.3253 0.8914 0.8299 0.105 Uiso 1 1 calc R U . . .
C88 C 0.4360(8) 1.0009(5) 1.0628(8) 0.115(6) Uani 1 1 d D . . . .
H44A H 0.4136 1.0185 1.0908 0.173 Uiso 1 1 calc R U . . .
H44B H 0.4297 1.0159 1.0290 0.173 Uiso 1 1 calc R U . . .
H44C H 0.4872 1.0200 1.0903 0.173 Uiso 1 1 calc R U . . .
C118 C 0.7100(7) 0.2430(7) 0.8528(7) 0.085(4) Uani 1 1 d D . . . .
H79A H 0.7157 0.2268 0.8112 0.102 Uiso 1 1 calc R U . . .
H79B H 0.7515 0.2896 0.8858 0.102 Uiso 1 1 calc R U . . .
C130 C 0.4080(10) 0.2178(7) 0.8794(6) 0.121(6) Uani 1 1 d D . . . .
H13A H 0.3818 0.2442 0.8936 0.145 Uiso 0.5 1 calc R U P A 1
H13B H 0.4592 0.2522 0.9007 0.145 Uiso 0.5 1 calc R U P A 1
C119 C 0.7108(7) 0.1915(7) 0.8783(7) 0.092(4) Uani 1 1 d D . . . .
H11C H 0.6664 0.1463 0.8490 0.110 Uiso 1 1 calc R U . . .
H11D H 0.7523 0.1822 0.8791 0.110 Uiso 1 1 calc R U . . .
C124 C 0.7214(7) 0.0558(9) 0.7114(7) 0.123(6) Uani 1 1 d D . . . .
H11E H 0.7263 0.0370 0.7423 0.184 Uiso 1 1 calc R U . . .
H11F H 0.7552 0.1062 0.7351 0.184 Uiso 1 1 calc R U . . .
H11G H 0.7317 0.0305 0.6753 0.184 Uiso 1 1 calc R U . . .
C76 C 0.0514(7) 0.4915(8) 0.9037(8) 0.118(5) Uani 1 1 d D . . . .
H12G H 0.0347 0.5173 0.9335 0.177 Uiso 1 1 calc R U . . .
H12H H 0.0575 0.4553 0.9140 0.177 Uiso 1 1 calc R U . . .
H12I H 0.0159 0.4690 0.8576 0.177 Uiso 1 1 calc R U . . .
C32 C 1.0611(8) 0.6930(9) 1.0294(6) 0.123(6) Uani 1 1 d D . . . .
H12J H 1.1071 0.7204 1.0691 0.184 Uiso 1 1 calc R U . . .
H12K H 1.0452 0.6425 1.0142 0.184 Uiso 1 1 calc R U . . .
H12L H 1.0254 0.7060 1.0401 0.184 Uiso 1 1 calc R U . . .
C39 C 0.9206(8) 1.0671(6) 0.8123(7) 0.100(4) Uani 1 1 d D . . . .
H12M H 0.8703 1.0355 0.7786 0.120 Uiso 1 1 calc R U . . .
H12N H 0.9498 1.0788 0.7891 0.120 Uiso 1 1 calc R U . . .
C128 C 0.3421(8) -0.1152(7) 0.5823(6) 0.104(5) Uani 1 1 d D . . . .
H12O H 0.3337 -0.1539 0.5927 0.157 Uiso 1 1 calc R U . . .
H12P H 0.3548 -0.0718 0.6217 0.157 Uiso 1 1 calc R U . . .
H12Q H 0.3812 -0.1083 0.5690 0.157 Uiso 1 1 calc R U . . .
Tl1 Tl 0.77787(8) 0.70343(7) 0.71589(8) 0.0898(5) Uani 0.38 1 d . . P . .
Tl2 Tl 0.46675(11) 0.25134(9) 0.64502(9) 0.0895(5) Uani 0.31 1 d . . P . .
Tl3 Tl 0.3185(2) 0.6049(2) 0.71685(18) 0.1033(10) Uani 0.18 1 d . . P . .
Rb4 Rb 0.2547(3) 0.66515(14) 0.45039(16) 0.1730(19) Uani 0.57 1 d . . P . .
Rb5 Rb 0.4994(4) 0.8231(6) 0.6318(5) 0.198(5) Uani 0.314(6) 1 d . . . . .
C134 C 0.4859(6) 0.0401(7) 0.7410(6) 0.078(3) Uani 1 1 d D . . . .
N127 N 0.4708(6) 0.0802(5) 0.7274(6) 0.089(3) Uani 1 1 d D . . . .
C131 C 0.4002(9) 0.1649(8) 0.9049(7) 0.117(5) Uani 1 1 d D . . . .
H12R H 0.4139 0.1893 0.9531 0.141 Uiso 1 1 calc R U . . .
H12S H 0.3497 0.1282 0.8820 0.141 Uiso 1 1 calc R U . . .
C120 C 0.7160(10) 0.2239(10) 0.9465(8) 0.154(8) Uani 1 1 d D . . . .
H1 H 0.7183 0.1924 0.9651 0.231 Uiso 1 1 calc R U . . .
H2 H 0.6738 0.2313 0.9448 0.231 Uiso 1 1 calc R U . . .
H13C H 0.7593 0.2694 0.9746 0.231 Uiso 1 1 calc R U . . .
C138 C 0.5010(9) -0.0101(8) 0.7513(10) 0.135(7) Uani 1 1 d . . . . .
H12T H 0.5512 0.0017 0.7608 0.203 Uiso 1 1 calc R U . . .
H12U H 0.4699 -0.0563 0.7115 0.203 Uiso 1 1 calc R U . . .
H12V H 0.4928 -0.0115 0.7891 0.203 Uiso 1 1 calc R U . . .
O51 O 0.7490(6) 0.8127(7) 1.0552(6) 0.050(4) Uani 0.5 1 d . . P . .
O52 O 0.4225(7) 0.6126(8) 1.0234(6) 0.064(4) Uani 0.5 1 d . . P B 1
N131 N 0.0875(10) 0.1270(8) 0.5828(8) 0.084(7) Uani 0.5 1 d D . P . .
O132 O 0.6446(12) 0.4448(11) 0.9897(8) 0.093(6) Uani 0.5 1 d . . P . .
O134 O 0.6927(12) 0.4892(11) 0.9998(8) 0.107(8) Uani 0.5 1 d . . P . .
C135 C 0.8015(17) 0.8188(10) 1.0795(12) 0.077(8) Uani 0.5 1 d . . P . .
N10 N 0.8225(11) 1.0147(10) 1.1355(10) 0.175(7) Uiso 1 1 d D . . . .
C136 C 0.7649(10) 0.9785(12) 1.0818(11) 0.149(7) Uani 1 1 d D . . . .
C137 C 0.8359(9) 0.7700(10) 1.0511(10) 0.058(5) Uani 0.5 1 d . . P . .
H13D H 0.7978 0.7220 1.0187 0.086 Uiso 0.5 1 calc R U P . .
H13E H 0.8687 0.7690 1.0876 0.086 Uiso 0.5 1 calc R U P . .
H13F H 0.8623 0.7889 1.0294 0.086 Uiso 0.5 1 calc R U P . .
O138 O 0.5242(10) 0.2993(10) 0.5679(10) 0.102(6) Uani 0.5 1 d . . P . .
C140 C 0.7008(10) 0.9196(13) 1.0175(9) 0.187(11) Uani 1 1 d . . . . .
H14A H 0.6721 0.9392 0.9987 0.281 Uiso 1 1 calc R U . . .
H14B H 0.6715 0.8850 1.0263 0.281 Uiso 1 1 calc R U . . .
H14C H 0.7173 0.8967 0.9859 0.281 Uiso 1 1 calc R U . . .
O141 O 0.7058(12) 0.9923(10) 0.8497(12) 0.130(8) Uani 0.5 1 d . . P . .
C83 C 0.3140(11) 0.9277(8) 0.7646(9) 0.154(8) Uani 1 1 d D . . . .
H14D H 0.3454 0.9768 0.8012 0.185 Uiso 1 1 calc R U . . .
H14E H 0.3435 0.9110 0.7446 0.185 Uiso 1 1 calc R U . . .
C40 C 0.9256(11) 1.1368(8) 0.8637(9) 0.162(8) Uani 1 1 d D . . . .
H14F H 0.9097 1.1607 0.8406 0.244 Uiso 1 1 calc R U . . .
H14G H 0.9754 1.1679 0.8974 0.244 Uiso 1 1 calc R U . . .
H14H H 0.8950 1.1251 0.8852 0.244 Uiso 1 1 calc R U . . .
O144 O 0.6261(8) 0.4272(10) 0.6149(13) 0.134(9) Uani 0.5 1 d . . P C 1
O145 O 0.3564(12) 0.6060(12) 0.6653(12) 0.081(6) Uiso 0.35 1 d . . P . .
C146 C -0.0892(16) 0.3123(16) 0.5082(14) 0.019(7) Uiso 0.2 1 d D . P D 1
C147 C -0.0699(18) 0.3253(18) 0.4554(15) 0.026(7) Uiso 0.2 1 d D . P D 1
H90A H -0.1001 0.3434 0.4361 0.038 Uiso 0.2 1 calc R U P D 1
H90C H -0.0779 0.2809 0.4205 0.038 Uiso 0.2 1 calc R U P D 1
H90B H -0.0195 0.3599 0.4760 0.038 Uiso 0.2 1 calc R U P D 1
O148 O 0.2503(18) 0.9513(18) 1.0905(18) 0.063(9) Uiso 0.25 1 d . . P E 1
C84 C 0.2572(12) 0.9265(14) 0.7145(11) 0.189(12) Uani 1 1 d D . . . .
H15A H 0.2782 0.9560 0.6969 0.284 Uiso 1 1 calc R U . . .
H15B H 0.2291 0.9449 0.7347 0.284 Uiso 1 1 calc R U . . .
H15C H 0.2259 0.8779 0.6784 0.284 Uiso 1 1 calc R U . . .
C153 C 0.1101(14) 0.0826(15) 0.5955(14) 0.095(8) Uiso 0.5 1 d D . P . .
O155 O 0.3708(14) 0.2878(11) 0.4547(9) 0.176(14) Uani 0.5 1 d . . P . .
C132 C 0.4477(15) 0.1310(14) 0.8921(12) 0.29(2) Uani 1 1 d D . . . .
H15D H 0.4432 0.0975 0.9090 0.434 Uiso 1 1 calc R U . . .
H15E H 0.4976 0.1675 0.9146 0.434 Uiso 1 1 calc R U . . .
H15F H 0.4332 0.1060 0.8442 0.434 Uiso 1 1 calc R U . . .
C157 C 0.854(2) 0.514(2) 0.9406(15) 0.20(3) Uani 0.5 1 d . . P . .
H15G H 0.8687 0.5206 0.9075 0.306 Uiso 0.5 1 calc R U P . .
H15H H 0.8025 0.4811 0.9190 0.306 Uiso 0.5 1 calc R U P . .
H15I H 0.8810 0.4941 0.9611 0.306 Uiso 0.5 1 calc R U P . .
C158 C 0.871(2) 0.600(4) 1.006(3) 0.23(3) Uani 0.5 1 d D . P . .
O159 O 0.1094(17) -0.0447(17) 0.3619(16) 0.124(10) Uiso 0.35 1 d . . P F 2
C160 C 0.1571(15) 0.1032(15) 0.6674(14) 0.104(9) Uiso 0.5 1 d . . P . .
H16A H 0.1988 0.1492 0.6880 0.156 Uiso 0.5 1 calc R U P . .
H16B H 0.1733 0.0676 0.6667 0.156 Uiso 0.5 1 calc R U P . .
H16C H 0.1291 0.1059 0.6930 0.156 Uiso 0.5 1 calc R U P . .
O163 O 0.5733(16) 0.7032(16) 0.5517(15) 0.070(8) Uiso 0.25 1 d . . P . .
O16' O 0.6973(17) 0.4859(17) 0.4988(16) 0.083(9) Uiso 0.25 1 d . . P . .
N46 N 0.865(3) 0.624(3) 1.061(3) 0.55(8) Uani 0.5 1 d D . P . .
O166 O 0.849(2) 0.307(2) 0.787(2) 0.116(14) Uani 0.25 1 d D . P . .
O54 O 0.5190(16) 0.6752(16) 0.6792(15) 0.075(8) Uiso 0.25 1 d . . P . .
O55 O 1.0570(16) 1.2603(16) 0.8182(15) 0.074(8) Uiso 0.25 1 d . . P . .
O56 O 0.914(2) 0.247(2) 0.755(2) 0.134(17) Uani 0.25 1 d D . P . .
O13' O 0.713(2) 0.664(3) 0.564(2) 0.123(14) Uiso 0.25 1 d . . P . .
O136 O 0.4024(11) 0.6705(12) 0.5170(11) 0.266(9) Uiso 1 1 d . . . . .
O137 O 0.4900(14) 0.2886(13) 0.5996(13) 0.142(8) Uiso 0.5 1 d . . P . .
O140 O 0.594(4) 0.603(4) 0.693(3) 0.19(3) Uiso 0.25 1 d . . P . .
O58 O -0.0033(14) 0.0404(14) 0.3523(13) 0.063(7) Uiso 0.25 1 d . . P G 2
O14' O 0.7187(17) 0.6168(18) 0.5619(16) 0.181(11) Uiso 0.5 1 d . . P . .
O26' O -0.0483(15) 0.2809(17) 0.5442(17) 0.054(8) Uani 0.2 1 d . . P . .
O146 O -0.0781(16) 0.2004(19) 0.3751(18) 0.093(11) Uani 0.25 1 d . . P . .
O149 O 0.439(3) 0.485(5) 0.577(3) 0.22(4) Uani 0.2 1 d . . P . .
O151 O 0.0252(19) -0.0017(19) 0.3717(18) 0.092(10) Uiso 0.25 1 d . . P F 1
O14X O 0.2341(16) 0.9234(18) 1.0337(15) 0.076(9) Uani 0.25 1 d . . P H 2
O3Y O 1.065(2) 0.914(2) 0.697(2) 0.088(14) Uiso 0.25 1 d . . P I 3
O37' O 0.1974(18) 0.2935(15) 0.6555(14) 0.014(6) Uiso 0.15 1 d . . P J 3
O3X O 1.0734(12) 0.9219(13) 0.7324(13) 0.118(8) Uani 0.5 1 d . . P K 2
O4X O 0.4569(9) 0.4033(14) 0.6516(12) 0.289(12) Uani 1 1 d . . . . .
O5X O 0.3679(10) 0.4764(15) 0.6340(10) 0.155(11) Uani 0.5 1 d . . P . .
O22' O 0.268(2) 0.969(2) 1.079(3) 0.091(13) Uiso 0.25 1 d . . P L 3
O35' O 1.1433(16) 1.1232(16) 0.8440(16) 0.078(9) Uiso 0.25 1 d . . P M 2
O8' O 0.6332(14) 0.4808(15) 0.6487(14) 0.146(9) Uiso 0.5 1 d . . P N 2
O3' O 0.687(4) 0.635(2) 0.7102(14) 0.34(3) Uani 0.5 1 d . . P . .
O9' O -0.0942(17) -0.0153(17) 0.4502(16) 0.080(9) Uiso 0.25 1 d . . P . .
O4' O 0.8258(17) 0.259(2) 0.689(2) 0.17(3) Uani 0.25 1 d D . P . .
N8' N 0.8699(16) 0.273(2) 0.7461(19) 0.105(17) Uani 0.25 1 d D . P . .
O19' O 0.6260(12) 0.3699(12) 0.3678(11) 0.043(5) Uiso 0.25 1 d . . P . .
O1P O 0.1756(7) 0.2832(7) 0.7905(7) 0.159(5) Uiso 1 1 d . . . . .
O2K O 0.0341(13) 0.3315(13) 0.6980(12) 0.295(11) Uiso 1 1 d . . . . .
O20L O 0.054(3) -0.050(3) 0.377(3) 0.110(15) Uiso 0.2 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'
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'
Rb Rb -0.9393 2.9676 '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 94.1(2) . .
O1 Ga1 O14 179.1(2) . .
O15 Ga1 O14 85.8(2) . .
O1 Ga1 O2 86.6(2) . .
O15 Ga1 O2 178.1(2) . .
O14 Ga1 O2 93.6(2) . .
O1 Ga1 O38 92.0(2) . .
O15 Ga1 O38 92.2(2) . .
O14 Ga1 O38 88.9(2) . .
O2 Ga1 O38 86.0(2) . .
O1 Ga1 O37 94.3(2) . .
O15 Ga1 O37 93.4(2) . .
O14 Ga1 O37 84.9(3) . .
O2 Ga1 O37 88.3(2) . .
O38 Ga1 O37 171.3(2) . .
C3 O1 Ga1 110.0(4) . .
C2 C1 C6 122.3(7) . .
O39 Ga2 O26 92.9(3) . .
O39 Ga2 O14 91.2(3) . .
O26 Ga2 O14 95.6(2) . .
O39 Ga2 O27 95.7(3) . .
O26 Ga2 O27 85.8(2) . .
O14 Ga2 O27 172.9(2) . .
O39 Ga2 O13 92.1(3) . .
O26 Ga2 O13 174.6(2) . .
O14 Ga2 O13 86.4(2) . .
O27 Ga2 O13 91.6(2) . .
O39 Ga2 O40 178.6(3) . .
O26 Ga2 O40 88.3(3) . .
O14 Ga2 O40 89.4(2) . .
O27 Ga2 O40 83.8(2) . .
O13 Ga2 O40 86.7(2) . .
C4 O2 Ga3 105.8(4) . .
C4 O2 Ga1 104.9(4) . .
Ga3 O2 Ga1 144.9(3) . .
C3 C2 C1 117.9(6) . .
C3 C2 C28 119.3(6) . .
C1 C2 C28 122.7(7) . .
O3 Ga3 O25 93.6(2) . .
O3 Ga3 O2 87.7(2) . .
O25 Ga3 O2 174.0(2) . .
O3 Ga3 O26 176.8(3) . .
O25 Ga3 O26 86.2(2) . .
O2 Ga3 O26 92.9(2) . .
O3 Ga3 O41 91.6(3) . .
O25 Ga3 O41 95.0(3) . .
O2 Ga3 O41 90.9(3) . .
O26 Ga3 O41 85.2(3) . .
O3 Ga3 O42 92.2(2) . .
O25 Ga3 O42 89.0(2) . .
O2 Ga3 O42 85.1(2) . .
O26 Ga3 O42 91.0(3) . .
O41 Ga3 O42 174.3(3) . .
C5 O3 Ga3 108.9(4) . .
C4 C3 O1 118.0(6) . .
C4 C3 C2 119.1(6) . .
O1 C3 C2 122.9(6) . .
O9 Ga4 O30 93.5(2) 2_666 .
O9 Ga4 O8 87.9(2) 2_666 2_666
O30 Ga4 O8 176.6(3) . 2_666
O9 Ga4 O29 177.6(2) 2_666 .
O30 Ga4 O29 85.4(2) . .
O8 Ga4 O29 93.4(2) 2_666 .
O9 Ga4 O44 93.4(2) 2_666 .
O30 Ga4 O44 91.1(3) . .
O8 Ga4 O44 85.7(3) 2_666 .
O29 Ga4 O44 88.7(2) . .
O9 Ga4 O43 93.6(2) 2_666 .
O30 Ga4 O43 93.8(2) . .
O8 Ga4 O43 89.2(3) 2_666 .
O29 Ga4 O43 84.4(2) . .
O44 Ga4 O43 171.2(3) . .
C3 C4 C5 124.0(7) . .
C3 C4 O2 118.4(6) . .
C5 C4 O2 117.7(6) . .
O37' Ga5 O45 161.8(19) . .
O37' Ga5 O23 78.1(19) . .
O45 Ga5 O23 90.1(3) . .
O37' Ga5 O28 99.2(19) . .
O45 Ga5 O28 93.0(3) . .
O23 Ga5 O28 176.5(2) . .
O37' Ga5 O24 97.5(18) . .
O45 Ga5 O24 95.7(3) . .
O23 Ga5 O24 87.0(2) . .
O28 Ga5 O24 91.0(2) . .
O37' Ga5 O29 78.4(18) . .
O45 Ga5 O29 89.0(3) . .
O23 Ga5 O29 95.2(2) . .
O28 Ga5 O29 86.5(2) . .
O24 Ga5 O29 174.8(2) . .
O37' Ga5 O46 16.0(19) . .
O45 Ga5 O46 177.0(3) . .
O23 Ga5 O46 89.8(3) . .
O28 Ga5 O46 87.1(2) . .
O24 Ga5 O46 87.2(3) . .
O29 Ga5 O46 88.1(3) . .
C11 O5 Rb4 137.2(5) . 2_666
C4 C5 O3 118.2(7) . .
C4 C5 C6 119.3(7) . .
O3 C5 C6 122.5(6) . .
O7 Ga6 O22 94.3(2) 2_666 .
O7 Ga6 O23 176.3(3) 2_666 .
O22 Ga6 O23 85.9(2) . .
O7 Ga6 O8 87.6(2) 2_666 2_666
O22 Ga6 O8 176.4(3) . 2_666
O23 Ga6 O8 92.4(2) . 2_666
O7 Ga6 O48 94.3(3) 2_666 .
O22 Ga6 O48 91.2(3) . .
O23 Ga6 O48 89.4(3) . .
O8 Ga6 O48 85.6(3) 2_666 .
O7 Ga6 O47 90.9(3) 2_666 .
O22 Ga6 O47 94.1(3) . .
O23 Ga6 O47 85.4(3) . .
O8 Ga6 O47 88.8(3) 2_666 .
O48 Ga6 O47 172.2(3) . .
C5 C6 C1 117.4(6) . .
C5 C6 C7 119.9(6) . .
C1 C6 C7 122.6(6) . .
C17 O7 Ga6 109.3(4) . 2_666
C29 C7 C6 113.5(6) . .
C29 C7 C9 115.8(6) . .
C6 C7 C9 109.6(6) . .
C29 C7 H7 105.6 . .
C6 C7 H7 105.6 . .
C9 C7 H7 105.6 . .
C18 O8 Ga4 105.5(4) . 2_666
C18 O8 Ga6 105.4(4) . 2_666
Ga4 O8 Ga6 146.4(3) 2_666 2_666
C9 C8 C13 124.2(7) . .
C19 O9 Ga4 108.9(4) . 2_666
C8 C9 C10 117.3(7) . .
C8 C9 C7 121.6(6) . .
C10 C9 C7 121.0(7) . .
C11 C10 C9 120.5(7) . .
C11 C10 O4 116.3(7) . .
C9 C10 O4 123.1(7) . .
C25 O11 Rb5 148.7(5) . .
C10 C11 C12 121.1(7) . .
C10 C11 O5 118.5(7) . .
C12 C11 O5 120.3(7) . .
C11 C12 O6 115.6(7) . .
C11 C12 C13 120.4(7) . .
O6 C12 C13 123.8(7) . .
C47 O13 Ga2 109.1(4) . .
C8 C13 C12 116.2(7) . .
C8 C13 C14 123.2(6) . .
C12 C13 C14 120.5(7) . .
C48 O14 Ga2 108.1(4) . .
C48 O14 Ga1 105.8(4) . .
Ga2 O14 Ga1 140.8(3) . .
C13 C14 C16 110.3(6) . .
C13 C14 C41 113.5(6) . .
C16 C14 C41 112.4(6) . .
C13 C14 H14 106.7 . .
C16 C14 H14 106.7 . .
C41 C14 H14 106.7 . .
C49 O15 Ga1 111.1(4) . .
C20 C15 C16 123.1(7) . .
C17 C16 C15 116.7(7) . .
C17 C16 C14 120.5(6) . .
C15 C16 C14 122.7(7) . .
C69 O17 Rb5 118.6(5) . .
C18 C17 O7 118.4(7) . .
C18 C17 C16 119.6(7) . .
O7 C17 C16 122.0(7) . .
C68 O18 Rb5 125.5(5) . .
C17 C18 C19 123.7(7) . .
C17 C18 O8 118.5(7) . .
C19 C18 O8 117.8(7) . .
C63 O19 Rb4 120.4(5) . .
O9 C19 C18 118.4(7) . .
O9 C19 C20 122.6(6) . .
C18 C19 C20 119.0(7) . .
C62 O20 Rb4 118.9(5) . .
C19 C20 C15 117.8(7) . .
C19 C20 C21 119.8(6) . .
C15 C20 C21 122.3(7) . .
C23 C21 C37 115.7(7) . .
C23 C21 C20 110.0(6) . .
C37 C21 C20 112.1(6) . .
C23 C21 H21 106.1 . .
C37 C21 H21 106.1 . .
C20 C21 H21 106.1 . .
C56 O22 Ga6 111.7(4) . .
C27 C22 C23 123.5(7) . .
C55 O23 Ga5 107.3(5) . .
C55 O23 Ga6 106.9(5) . .
Ga5 O23 Ga6 144.4(3) . .
C24 C23 C22 116.5(7) . .
C24 C23 C21 120.5(7) . .
C22 C23 C21 122.9(7) . .
C54 O24 Ga5 109.2(4) . .
O10 C24 C25 117.3(7) . .
O10 C24 C23 123.7(7) . .
C25 C24 C23 119.0(7) . .
C90 O25 Ga3 110.8(4) . .
C26 C25 C24 122.4(7) . .
C26 C25 O11 119.4(6) . .
C24 C25 O11 118.1(7) . .
C89 O26 Ga2 108.6(5) . .
C89 O26 Ga3 106.7(5) . .
Ga2 O26 Ga3 144.2(3) . .
C25 C26 C27 120.4(7) . .
C25 C26 O12 115.8(6) . .
C27 C26 O12 123.7(7) . .
C94 O27 Ga2 111.4(5) . .
C22 C27 C26 118.0(7) . .
C22 C27 C28 122.3(6) . .
C26 C27 C28 119.7(7) . .
C112 O28 Ga5 109.3(4) . .
C2 C28 C27 109.9(5) . .
C2 C28 C33 112.5(6) . .
C27 C28 C33 114.3(6) . .
C2 C28 H28 106.5 . .
C27 C28 H28 106.5 . .
C33 C28 H28 106.5 . .
C113 O29 Ga5 106.8(4) . .
C113 O29 Ga4 106.6(4) . .
Ga5 O29 Ga4 140.7(3) . .
C7 C29 C30 112.1(7) . .
C7 C29 H29A 109.2 . .
C30 C29 H29A 109.2 . .
C7 C29 H29B 109.2 . .
C30 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
C114 O30 Ga4 110.4(4) . .
C106 O32 Rb5 120.1(5) . 2_666
C107 O33 Rb5 124.4(5) . 2_666
C34 C33 C28 113.5(6) . .
C34 C33 H33A 108.9 . .
C28 C33 H33A 108.9 . .
C34 C33 H33B 108.9 . .
C28 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
C98 O34 Rb4 122.6(5) . 2_666
C99 O35 Rb4 124.2(5) . 2_666
C21 C37 C38 113.4(7) . .
C21 C37 H37A 108.9 . .
C38 C37 H37A 108.9 . .
C21 C37 H37B 108.9 . .
C38 C37 H37B 108.9 . .
H37A C37 H37B 107.7 . .
N49 O39 Ga2 152.3(5) . .
C42 C41 C14 111.5(6) . .
C42 C41 H41A 109.3 . .
C14 C41 H41A 109.3 . .
C42 C41 H41B 109.3 . .
C14 C41 H41B 109.3 . .
H41A C41 H41B 108.0 . .
N49 O45 Ga5 153.9(5) . .
C50 C45 C46 124.4(7) . .
O37' O46 Ga5 11.4(14) . .
C47 C46 C45 115.7(7) . .
C47 C46 C51 121.2(7) . .
C45 C46 C51 123.0(7) . .
C48 C47 O13 116.1(6) . .
C48 C47 C46 120.8(7) . .
O13 C47 C46 123.1(7) . .
C47 C48 O14 120.0(7) . .
C47 C48 C49 122.7(7) . .
O14 C48 C49 117.3(7) . .
O15 C49 C48 117.4(6) . .
O15 C49 C50 125.2(6) . .
C48 C49 C50 117.4(7) . .
C45 C50 C49 119.0(7) . .
C45 C50 C72 123.1(6) . .
C49 C50 C72 117.8(6) . .
C53 C51 C46 110.2(6) . .
C53 C51 C73 115.5(6) . .
C46 C51 C73 112.4(6) . .
C53 C51 H51 106.0 . .
C46 C51 H51 106.0 . .
C73 C51 H51 106.0 . .
C57 C52 C53 123.7(6) . .
C54 C53 C52 116.5(7) . .
C54 C53 C51 121.5(7) . .
C52 C53 C51 121.9(6) . .
C55 C54 O24 116.4(6) . .
C55 C54 C53 120.1(7) . .
O24 C54 C53 123.5(7) . .
C54 C55 C56 122.9(7) . .
C54 C55 O23 119.9(7) . .
C56 C55 O23 117.1(7) . .
O22 C56 C55 116.5(6) . .
O22 C56 C57 125.3(7) . .
C55 C56 C57 118.2(7) . .
C52 C57 C56 118.5(7) . .
C52 C57 C58 122.5(6) . .
C56 C57 C58 118.8(7) . .
C60 C58 C77 114.8(6) . .
C60 C58 C57 109.8(6) . .
C77 C58 C57 112.2(6) . .
C60 C58 H58 106.5 . .
C77 C58 H58 106.5 . .
C57 C58 H58 106.5 . .
C60 C59 C64 121.3(7) . .
C59 C60 C61 119.0(7) . .
C59 C60 C58 121.8(7) . .
C61 C60 C58 119.2(7) . .
O21 C61 C60 124.6(7) . .
O21 C61 C62 115.7(7) . .
C60 C61 C62 119.7(7) . .
C63 C62 O20 120.1(8) . .
C63 C62 C61 121.2(8) . .
O20 C62 C61 118.6(7) . .
C63 C62 Rb4 79.8(5) . .
O20 C62 Rb4 41.7(4) . .
C61 C62 Rb4 157.8(6) . .
C62 C63 O19 118.2(7) . .
C62 C63 C64 120.3(8) . .
O19 C63 C64 121.6(7) . .
C62 C63 Rb4 78.7(5) . .
O19 C63 Rb4 40.7(4) . .
C64 C63 Rb4 159.0(6) . .
C63 C64 C59 118.4(7) . .
C63 C64 C65 119.6(7) . .
C59 C64 C65 122.0(7) . .
C67 C65 C81 113.8(7) . .
C67 C65 C64 112.8(6) . .
C81 C65 C64 112.4(6) . .
C67 C65 H65 105.7 . .
C81 C65 H65 105.7 . .
C64 C65 H65 105.7 . .
C67 C66 C71 123.6(7) . .
C66 C67 C68 117.7(7) . .
C66 C67 C65 122.0(7) . .
C68 C67 C65 120.3(7) . .
O18 C68 C67 120.4(7) . .
O18 C68 C69 120.0(7) . .
C67 C68 C69 119.6(8) . .
O18 C68 Rb5 37.0(3) . .
C67 C68 Rb5 155.5(6) . .
C69 C68 Rb5 83.9(5) . .
C70 C69 O17 122.5(7) . .
C70 C69 C68 120.6(7) . .
O17 C69 C68 116.8(7) . .
C69 C70 O16 114.9(6) . .
C69 C70 C71 122.0(7) . .
O16 C70 C71 123.1(7) . .
C70 C71 C66 116.4(7) . .
C70 C71 C72 121.7(7) . .
C66 C71 C72 121.8(7) . .
C71 C72 C50 110.7(6) . .
C71 C72 C85 114.7(6) . .
C50 C72 C85 113.6(6) . .
C71 C72 H72 105.7 . .
C50 C72 H72 105.7 . .
C85 C72 H72 105.7 . .
C74 C73 C51 114.3(7) . .
C74 C73 H73A 108.7 . .
C51 C73 H73A 108.7 . .
C74 C73 H73B 108.7 . .
C51 C73 H73B 108.7 . .
H73A C73 H73B 107.6 . .
C78 C77 C58 112.8(6) . .
C78 C77 H77A 109.0 . .
C58 C77 H77A 109.0 . .
C78 C77 H77B 109.0 . .
C58 C77 H77B 109.0 . .
H77A C77 H77B 107.8 . .
C82 C81 C65 113.7(7) . .
C82 C81 H81A 108.8 . .
C65 C81 H81A 108.8 . .
C82 C81 H81B 108.8 . .
C65 C81 H81B 108.8 . .
H81A C81 H81B 107.7 . .
C86 C85 C72 113.2(6) . .
C86 C85 H85A 108.9 . .
C72 C85 H85A 108.9 . .
C86 C85 H85B 108.9 . .
C72 C85 H85B 108.9 . .
H85A C85 H85B 107.8 . .
C90 C89 O26 117.8(7) . .
C90 C89 C94 122.8(7) . .
O26 C89 C94 119.2(7) . .
O25 C90 C89 117.0(7) . .
O25 C90 C91 124.2(7) . .
C89 C90 C91 118.7(7) . .
C92 C91 C90 118.1(7) . .
C92 C91 C95 123.2(7) . .
C90 C91 C95 118.7(7) . .
C91 C92 C93 123.6(7) . .
C94 C93 C92 116.9(7) . .
C94 C93 C116 120.4(7) . .
C92 C93 C116 122.6(7) . .
C93 C94 O27 125.9(7) . .
C93 C94 C89 119.6(7) . .
O27 C94 C89 114.5(7) . .
C101 C95 C117 115.1(6) . .
C101 C95 C91 109.0(6) . .
C117 C95 C91 113.1(7) . .
C101 C95 H95 106.3 . .
C117 C95 H95 106.3 . .
C91 C95 H95 106.3 . .
C97 C96 C101 123.8(7) . .
C96 C97 C98 118.3(7) . .
C96 C97 C102 120.7(7) . .
C98 C97 C102 121.0(7) . .
C97 C98 O34 123.5(7) . .
C97 C98 C99 121.1(8) . .
O34 C98 C99 115.3(7) . .
O35 C99 C100 121.7(7) . .
O35 C99 C98 120.2(7) . .
C100 C99 C98 118.1(8) . .
O35 C99 Rb4 38.2(4) . 2_666
C100 C99 Rb4 159.9(6) . 2_666
C98 C99 Rb4 82.0(5) . 2_666
C101 C100 O36 123.7(7) . .
C101 C100 C99 122.1(7) . .
O36 C100 C99 114.2(7) . .
C100 C101 C96 116.5(7) . .
C100 C101 C95 121.8(7) . .
C96 C101 C95 121.7(7) . .
C108 C102 C121 114.5(6) . .
C108 C102 C97 111.1(6) . .
C121 C102 C97 111.0(6) . .
C108 C102 H102 106.6 . .
C121 C102 H102 106.6 . .
C97 C102 H102 106.6 . .
C104 C103 C108 124.2(7) . .
C103 C104 C105 115.6(7) . .
C103 C104 C109 123.3(7) . .
C105 C104 C109 121.1(7) . .
C106 C105 O31 115.9(7) . .
C106 C105 C104 121.3(7) . .
O31 C105 C104 122.8(7) . .
O32 C106 C107 119.5(7) . .
O32 C106 C105 119.9(7) . .
C107 C106 C105 120.6(7) . .
O32 C106 Rb5 41.6(4) . 2_666
C107 C106 Rb5 78.0(5) . 2_666
C105 C106 Rb5 161.5(6) . 2_666
O33 C107 C106 118.1(7) . .
O33 C107 C108 120.9(7) . .
C106 C107 C108 121.0(7) . .
O33 C107 Rb5 37.6(4) . 2_666
C106 C107 Rb5 80.5(5) . 2_666
C108 C107 Rb5 158.1(5) . 2_666
C107 C108 C103 117.3(7) . .
C107 C108 C102 120.8(7) . .
C103 C108 C102 121.9(7) . .
C104 C109 C115 110.9(6) . .
C104 C109 C125 113.8(6) . .
C115 C109 C125 112.8(6) . .
C104 C109 H109 106.2 . .
C115 C109 H109 106.2 . .
C125 C109 H109 106.2 . .
C111 C110 C115 122.4(7) . .
C110 C111 C112 117.4(7) . .
C110 C111 C116 122.2(7) . .
C112 C111 C116 120.4(6) . .
C113 C112 C111 120.7(7) . .
C113 C112 O28 116.4(7) . .
C111 C112 O28 122.9(7) . .
C112 C113 C114 123.1(7) . .
C112 C113 O29 120.8(6) . .
C114 C113 O29 116.1(7) . .
O30 C114 C113 117.8(7) . .
O30 C114 C115 123.5(6) . .
C113 C114 C115 118.6(7) . .
C114 C115 C110 117.8(7) . .
C114 C115 C109 120.3(7) . .
C110 C115 C109 121.8(6) . .
C93 C116 C111 109.6(6) . .
C93 C116 C129 115.1(7) . .
C111 C116 C129 113.2(7) . .
C93 C116 H116 106.1 . .
C111 C116 H116 106.1 . .
C129 C116 H116 106.1 . .
C95 C117 C118 113.1(8) . .
C95 C117 H11A 109.0 . .
C118 C117 H11A 109.0 . .
C95 C117 H11B 109.0 . .
C118 C117 H11B 109.0 . .
H11A C117 H11B 107.8 . .
C122 C121 C102 111.8(7) . .
C122 C121 H12A 109.3 . .
C102 C121 H12A 109.3 . .
C122 C121 H12B 109.3 . .
C102 C121 H12B 109.3 . .
H12A C121 H12B 107.9 . .
C109 C125 C126 110.8(7) . .
C109 C125 H12C 109.5 . .
C126 C125 H12C 109.5 . .
C109 C125 H12D 109.5 . .
C126 C125 H12D 109.5 . .
H12C C125 H12D 108.1 . .
C130 C129 C116 114.7(8) . .
C130 C129 H12E 108.6 . .
C116 C129 H12E 108.6 . .
C130 C129 H12F 108.6 . .
C116 C129 H12F 108.6 . .
H12E C129 H12F 107.6 . .
O39 N49 O45 114.4(5) . .
O39 N49 O5X 113.3(10) . .
O45 N49 O5X 99.0(8) . .
O39 N49 O4X 100.3(9) . .
O45 N49 O4X 116.5(9) . .
O5X N49 O4X 114.1(11) . .
C43 C42 C41 113.5(7) . .
C43 C42 H74A 108.9 . .
C41 C42 H74A 108.9 . .
C43 C42 H74B 108.9 . .
C41 C42 H74B 108.9 . .
H74A C42 H74B 107.7 . .
O79 N8 O81 122.2(10) . .
O79 N8 O50 118.2(9) . .
O81 N8 O50 119.2(9) . .
C33 C34 C35 111.6(7) . .
C33 C34 H75A 109.3 . .
C35 C34 H75A 109.3 . .
C33 C34 H75B 109.3 . .
C35 C34 H75B 109.3 . .
H75A C34 H75B 108.0 . .
C36 C35 C34 111.5(8) . .
C36 C35 H76A 109.3 . .
C34 C35 H76A 109.3 . .
C36 C35 H76B 109.3 . .
C34 C35 H76B 109.3 . .
H76A C35 H76B 108.0 . .
C78 C79 C80 111.8(7) . .
C78 C79 H78A 109.3 . .
C80 C79 H78A 109.3 . .
C78 C79 H78B 109.3 . .
C80 C79 H78B 109.3 . .
H78A C79 H78B 107.9 . .
C87 C86 C85 112.2(7) . .
C87 C86 H80A 109.2 . .
C85 C86 H80A 109.2 . .
C87 C86 H80B 109.2 . .
C85 C86 H80B 109.2 . .
H80A C86 H80B 107.9 . .
C73 C74 C75 112.5(8) . .
C73 C74 H82A 109.1 . .
C75 C74 H82A 109.1 . .
C73 C74 H82B 109.1 . .
C75 C74 H82B 109.1 . .
H82A C74 H82B 107.8 . .
C39 C38 C37 116.7(9) . .
C39 C38 H83A 108.1 . .
C37 C38 H83A 108.1 . .
C39 C38 H83B 108.1 . .
C37 C38 H83B 108.1 . .
H83A C38 H83B 107.3 . .
C79 C78 C77 114.1(7) . .
C79 C78 H84A 108.7 . .
C77 C78 H84A 108.7 . .
C79 C78 H84B 108.7 . .
C77 C78 H84B 108.7 . .
H84A C78 H84B 107.6 . .
C42 C43 C44 112.8(8) . .
C42 C43 H86A 109.0 . .
C44 C43 H86A 109.0 . .
C42 C43 H86B 109.0 . .
C44 C43 H86B 109.0 . .
H86A C43 H86B 107.8 . .
C31 C30 C29 113.5(8) . .
C31 C30 H87A 108.9 . .
C29 C30 H87A 108.9 . .
C31 C30 H87B 108.9 . .
C29 C30 H87B 108.9 . .
H87A C30 H87B 107.7 . .
C123 C122 C121 111.7(8) . .
C123 C122 H30A 109.3 . .
C121 C122 H30A 109.3 . .
C123 C122 H30B 109.3 . .
C121 C122 H30B 109.3 . .
H30A C122 H30B 107.9 . .
C43 C44 H31A 109.5 . .
C43 C44 H31B 109.5 . .
H31A C44 H31B 109.5 . .
C43 C44 H31C 109.5 . .
H31A C44 H31C 109.5 . .
H31B C44 H31C 109.5 . .
C35 C36 H32A 109.5 . .
C35 C36 H32B 109.5 . .
H32A C36 H32B 109.5 . .
C35 C36 H32C 109.5 . .
H32A C36 H32C 109.5 . .
H32B C36 H32C 109.5 . .
C79 C80 H34A 109.5 . .
C79 C80 H34B 109.5 . .
H34A C80 H34B 109.5 . .
C79 C80 H34C 109.5 . .
H34A C80 H34C 109.5 . .
H34B C80 H34C 109.5 . .
C127 C126 C125 113.9(8) . .
C127 C126 H35A 108.8 . .
C125 C126 H35A 108.8 . .
C127 C126 H35B 108.8 . .
C125 C126 H35B 108.8 . .
H35A C126 H35B 107.7 . .
C122 C123 C124 110.0(9) . .
C122 C123 H36A 109.7 . .
C124 C123 H36A 109.7 . .
C122 C123 H36B 109.7 . .
C124 C123 H36B 109.7 . .
H36A C123 H36B 108.2 . .
C30 C31 C32 109.6(10) . .
C30 C31 H38A 109.7 . .
C32 C31 H38A 109.7 . .
C30 C31 H38B 109.7 . .
C32 C31 H38B 109.7 . .
H38A C31 H38B 108.2 . .
C76 C75 C74 114.8(10) . .
C76 C75 H39A 108.6 . .
C74 C75 H39A 108.6 . .
C76 C75 H39B 108.6 . .
C74 C75 H39B 108.6 . .
H39A C75 H39B 107.5 . .
C128 C127 C126 112.4(9) . .
C128 C127 H40A 109.1 . .
C126 C127 H40A 109.1 . .
C128 C127 H40B 109.1 . .
C126 C127 H40B 109.1 . .
H40A C127 H40B 107.8 . .
C86 C87 C88 111.6(8) . .
C86 C87 H42A 109.3 . .
C88 C87 H42A 109.3 . .
C86 C87 H42B 109.3 . .
C88 C87 H42B 109.3 . .
H42A C87 H42B 108.0 . .
C83 C82 C81 119.6(11) . .
C83 C82 H43A 107.4 . .
C81 C82 H43A 107.4 . .
C83 C82 H43B 107.4 . .
C81 C82 H43B 107.4 . .
H43A C82 H43B 106.9 . .
C87 C88 H44A 109.5 . .
C87 C88 H44B 109.5 . .
H44A C88 H44B 109.5 . .
C87 C88 H44C 109.5 . .
H44A C88 H44C 109.5 . .
H44B C88 H44C 109.5 . .
C119 C118 C117 113.8(9) . .
C119 C118 H79A 108.8 . .
C117 C118 H79A 108.8 . .
C119 C118 H79B 108.8 . .
C117 C118 H79B 108.8 . .
H79A C118 H79B 107.7 . .
C129 C130 C131 115.1(10) . .
C129 C130 H13A 108.5 . .
C131 C130 H13A 108.5 . .
C129 C130 H13B 108.5 . .
C131 C130 H13B 108.5 . .
H13A C130 H13B 107.5 . .
C120 C119 C118 107.4(11) . .
C120 C119 H11C 110.2 . .
C118 C119 H11C 110.2 . .
C120 C119 H11D 110.2 . .
C118 C119 H11D 110.2 . .
H11C C119 H11D 108.5 . .
C123 C124 H11E 109.5 . .
C123 C124 H11F 109.5 . .
H11E C124 H11F 109.5 . .
C123 C124 H11G 109.5 . .
H11E C124 H11G 109.5 . .
H11F C124 H11G 109.5 . .
C75 C76 H12G 109.5 . .
C75 C76 H12H 109.5 . .
H12G C76 H12H 109.5 . .
C75 C76 H12I 109.5 . .
H12G C76 H12I 109.5 . .
H12H C76 H12I 109.5 . .
C31 C32 H12J 109.5 . .
C31 C32 H12K 109.5 . .
H12J C32 H12K 109.5 . .
C31 C32 H12L 109.5 . .
H12J C32 H12L 109.5 . .
H12K C32 H12L 109.5 . .
C38 C39 C40 111.4(11) . .
C38 C39 H12M 109.3 . .
C40 C39 H12M 109.3 . .
C38 C39 H12N 109.3 . .
C40 C39 H12N 109.3 . .
H12M C39 H12N 108.0 . .
C127 C128 H12O 109.5 . .
C127 C128 H12P 109.5 . .
H12O C128 H12P 109.5 . .
C127 C128 H12Q 109.5 . .
H12O C128 H12Q 109.5 . .
H12P C128 H12Q 109.5 . .
O145 Tl3 O19' 12.4(9) . 2_666
O35 Rb4 O19 166.4(3) 2_666 .
O35 Rb4 O20 128.2(2) 2_666 .
O19 Rb4 O20 58.57(19) . .
O35 Rb4 O34 57.66(17) 2_666 2_666
O19 Rb4 O34 113.5(2) . 2_666
O20 Rb4 O34 168.5(3) . 2_666
O35 Rb4 O5 69.14(18) 2_666 2_666
O19 Rb4 O5 111.1(2) . 2_666
O20 Rb4 O5 62.42(18) . 2_666
O34 Rb4 O5 117.7(2) 2_666 2_666
O35 Rb4 O136 90.9(4) 2_666 .
O19 Rb4 O136 76.5(4) . .
O20 Rb4 O136 91.9(5) . .
O34 Rb4 O136 77.6(4) 2_666 .
O5 Rb4 O136 73.1(4) 2_666 .
O35 Rb4 C62 147.5(2) 2_666 .
O19 Rb4 C62 40.16(19) . .
O20 Rb4 C62 19.41(18) . .
O34 Rb4 C62 153.7(2) 2_666 .
O5 Rb4 C62 80.67(19) 2_666 .
O136 Rb4 C62 91.5(4) . .
O35 Rb4 C63 167.8(2) 2_666 .
O19 Rb4 C63 18.95(18) . .
O20 Rb4 C63 40.57(18) . .
O34 Rb4 C63 132.3(2) 2_666 .
O5 Rb4 C63 98.66(18) 2_666 .
O136 Rb4 C63 85.5(4) . .
C62 Rb4 C63 21.51(18) . .
O35 Rb4 C99 17.63(17) 2_666 2_666
O19 Rb4 C99 152.3(2) . 2_666
O20 Rb4 C99 145.5(2) . 2_666
O34 Rb4 C99 40.05(17) 2_666 2_666
O5 Rb4 C99 84.43(18) 2_666 2_666
O136 Rb4 C99 87.1(4) . 2_666
C62 Rb4 C99 164.8(2) . 2_666
C63 Rb4 C99 170.7(2) . 2_666
O35 Rb4 Rb5 106.67(19) 2_666 .
O19 Rb4 Rb5 60.05(17) . .
O20 Rb4 Rb5 106.1(2) . .
O34 Rb4 Rb5 62.59(17) 2_666 .
O5 Rb4 Rb5 109.9(2) 2_666 .
O136 Rb4 Rb5 36.9(4) . .
C62 Rb4 Rb5 94.33(18) . .
C63 Rb4 Rb5 77.16(17) . .
C99 Rb4 Rb5 93.59(17) 2_666 .
O33 Rb5 O18 119.6(3) 2_666 .
O33 Rb5 O32 57.8(2) 2_666 2_666
O18 Rb5 O32 164.2(5) . 2_666
O33 Rb5 O17 159.6(5) 2_666 .
O18 Rb5 O17 56.8(2) . .
O32 Rb5 O17 119.3(3) 2_666 .
O33 Rb5 O11 121.1(3) 2_666 .
O18 Rb5 O11 119.3(3) . .
O32 Rb5 O11 65.3(2) 2_666 .
O17 Rb5 O11 66.1(2) . .
O33 Rb5 O136 85.1(5) 2_666 .
O18 Rb5 O136 90.7(5) . .
O32 Rb5 O136 104.2(5) 2_666 .
O17 Rb5 O136 114.2(5) . .
O11 Rb5 O136 95.1(5) . .
O33 Rb5 C107 17.96(18) 2_666 2_666
O18 Rb5 C107 136.9(3) . 2_666
O32 Rb5 C107 39.88(18) 2_666 2_666
O17 Rb5 C107 153.5(4) . 2_666
O11 Rb5 C107 103.5(2) . 2_666
O136 Rb5 C107 90.3(5) . 2_666
O33 Rb5 C68 136.7(3) 2_666 .
O18 Rb5 C68 17.46(17) . .
O32 Rb5 C68 157.3(4) 2_666 .
O17 Rb5 C68 39.90(18) . .
O11 Rb5 C68 102.1(2) . .
O136 Rb5 C68 95.4(5) . .
C107 Rb5 C68 153.1(3) 2_666 .
O33 Rb5 C106 39.43(19) 2_666 2_666
O18 Rb5 C106 155.6(3) . 2_666
O32 Rb5 C106 18.40(17) 2_666 2_666
O17 Rb5 C106 136.3(3) . 2_666
O11 Rb5 C106 82.8(2) . 2_666
O136 Rb5 C106 97.8(5) . 2_666
C107 Rb5 C106 21.50(17) 2_666 2_666
C68 Rb5 C106 165.5(4) . 2_666
O33 Rb5 Rb4 70.2(2) 2_666 .
O18 Rb5 Rb4 70.7(2) . .
O32 Rb5 Rb4 118.5(3) 2_666 .
O17 Rb5 Rb4 120.8(2) . .
O11 Rb5 Rb4 132.5(3) . .
O136 Rb5 Rb4 37.5(4) . .
C107 Rb5 Rb4 84.6(2) 2_666 .
C68 Rb5 Rb4 84.1(2) . .
C106 Rb5 Rb4 102.8(2) 2_666 .
N127 C134 C138 175.3(16) . .
C132 C131 C130 109.6(15) . .
C132 C131 H12R 109.8 . .
C130 C131 H12R 109.8 . .
C132 C131 H12S 109.8 . .
C130 C131 H12S 109.8 . .
H12R C131 H12S 108.2 . .
C119 C120 H1 109.5 . .
C119 C120 H2 109.5 . .
H1 C120 H2 109.5 . .
C119 C120 H13C 109.5 . .
H1 C120 H13C 109.5 . .
H2 C120 H13C 109.5 . .
C134 C138 H12T 109.5 . .
C134 C138 H12U 109.5 . .
H12T C138 H12U 109.5 . .
C134 C138 H12V 109.5 . .
H12T C138 H12V 109.5 . .
H12U C138 H12V 109.5 . .
O134 O132 O52 177(2) . 2_667
O51 C135 C137 127(2) . .
O51 C135 O35' 124(2) . 2_777
C137 C135 O35' 108(2) . 2_777
N10 C136 C140 165(2) . .
C135 C137 H13D 109.5 . .
C135 C137 H13E 109.5 . .
H13D C137 H13E 109.5 . .
C135 C137 H13F 109.5 . .
H13D C137 H13F 109.5 . .
H13E C137 H13F 109.5 . .
C136 C140 H14A 109.5 . .
C136 C140 H14B 109.5 . .
H14A C140 H14B 109.5 . .
C136 C140 H14C 109.5 . .
H14A C140 H14C 109.5 . .
H14B C140 H14C 109.5 . .
C84 C83 C82 111.4(16) . .
C84 C83 H14D 109.3 . .
C82 C83 H14D 109.3 . .
C84 C83 H14E 109.3 . .
C82 C83 H14E 109.3 . .
H14D C83 H14E 108.0 . .
C39 C40 H14F 109.5 . .
C39 C40 H14G 109.5 . .
H14F C40 H14G 109.5 . .
C39 C40 H14H 109.5 . .
H14F C40 H14H 109.5 . .
H14G C40 H14H 109.5 . .
O19' O145 Tl3 150(2) 2_666 .
C147 C146 O26' 118(2) . .
C146 C147 H90A 109.5 . .
C146 C147 H90C 109.5 . .
H90A C147 H90C 109.5 . .
C146 C147 H90B 109.5 . .
H90A C147 H90B 109.5 . .
H90C C147 H90B 109.5 . .
C83 C84 H15A 109.5 . .
C83 C84 H15B 109.5 . .
H15A C84 H15B 109.5 . .
C83 C84 H15C 109.5 . .
H15A C84 H15C 109.5 . .
H15B C84 H15C 109.5 . .
N131 C153 O9' 127(3) . 2_556
N131 C153 C160 121(2) . .
O9' C153 C160 112(2) 2_556 .
C131 C132 H15D 109.5 . .
C131 C132 H15E 109.5 . .
H15D C132 H15E 109.5 . .
C131 C132 H15F 109.5 . .
H15D C132 H15F 109.5 . .
H15E C132 H15F 109.5 . .
C158 C157 H15G 109.5 . .
C158 C157 H15H 109.5 . .
H15G C157 H15H 109.5 . .
C158 C157 H15I 109.5 . .
H15G C157 H15I 109.5 . .
H15H C157 H15I 109.5 . .
N46 C158 C157 137(4) . .
C153 C160 H16A 109.5 . .
C153 C160 H16B 109.5 . .
H16A C160 H16B 109.5 . .
C153 C160 H16C 109.5 . .
H16A C160 H16C 109.5 . .
H16B C160 H16C 109.5 . .
Rb5 O136 Rb4 105.6(7) . .
O138 O137 Tl2 151(2) . .
Ga5 O37' O46 153(3) . .
O140 O3' Tl1 151(3) . .
O4' N8' O56 125(4) . .
O4' N8' O166 103(4) . .
O56 N8' O166 130(4) . .
O145 O19' Tl3 17.4(13) 2_666 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 O1 1.895(5) .
Ga1 O15 1.903(5) .
Ga1 O14 1.997(5) .
Ga1 O2 2.004(5) .
Ga1 O38 2.035(6) .
Ga1 O37 2.053(6) .
O1 C3 1.366(8) .
C1 C2 1.410(10) .
C1 C6 1.412(10) .
Ga2 O39 1.926(6) .
Ga2 O26 1.941(5) .
Ga2 O14 1.947(5) .
Ga2 O27 1.967(5) .
Ga2 O13 1.968(5) .
Ga2 O40 2.016(6) .
O2 C4 1.408(9) .
O2 Ga3 1.965(5) .
C2 C3 1.390(10) .
C2 C28 1.518(9) .
Ga3 O3 1.893(5) .
Ga3 O25 1.902(5) .
Ga3 O26 1.976(5) .
Ga3 O41 2.031(7) .
Ga3 O42 2.070(6) .
O3 C5 1.372(9) .
C3 C4 1.365(10) .
Ga4 O9 1.906(5) 2_666
Ga4 O30 1.906(5) .
Ga4 O8 1.970(5) 2_666
Ga4 O29 1.995(5) .
Ga4 O44 2.063(6) .
Ga4 O43 2.068(7) .
O4 C10 1.415(9) .
C4 C5 1.370(10) .
Ga5 O37' 0.86(3) .
Ga5 O45 1.934(6) .
Ga5 O23 1.940(6) .
Ga5 O28 1.958(5) .
Ga5 O24 1.963(5) .
Ga5 O29 1.966(5) .
Ga5 O46 2.011(6) .
O5 C11 1.407(9) .
O5 Rb4 3.069(7) 2_666
C5 C6 1.395(11) .
Ga6 O7 1.905(5) 2_666
Ga6 O22 1.907(5) .
Ga6 O23 1.976(6) .
Ga6 O8 1.980(5) 2_666
Ga6 O48 2.028(7) .
Ga6 O47 2.038(7) .
O6 C12 1.391(9) .
C6 C7 1.533(9) .
O7 C17 1.375(8) .
O7 Ga6 1.905(5) 2_666
C7 C29 1.506(9) .
C7 C9 1.537(10) .
C7 H7 1.0000 .
O8 C18 1.417(9) .
O8 Ga4 1.970(5) 2_666
O8 Ga6 1.980(5) 2_666
C8 C9 1.376(10) .
C8 C13 1.388(10) .
O9 C19 1.370(9) .
O9 Ga4 1.906(5) 2_666
C9 C10 1.385(10) .
O10 C24 1.364(9) .
C10 C11 1.369(11) .
O11 C25 1.413(9) .
O11 Rb5 2.973(9) .
C11 C12 1.375(11) .
O12 C26 1.399(9) .
C12 C13 1.402(10) .
O13 C47 1.399(9) .
C13 C14 1.519(11) .
O14 C48 1.389(8) .
C14 C16 1.524(10) .
C14 C41 1.552(9) .
C14 H14 1.0000 .
O15 C49 1.334(9) .
C15 C20 1.397(10) .
C15 C16 1.412(10) .
O16 C70 1.372(9) .
C16 C17 1.403(11) .
O17 C69 1.369(9) .
O17 Rb5 2.968(9) .
C17 C18 1.360(11) .
O18 C68 1.363(9) .
O18 Rb5 2.734(8) .
C18 C19 1.377(10) .
O19 C63 1.380(10) .
O19 Rb4 2.770(7) .
C19 C20 1.391(11) .
O20 C62 1.385(10) .
O20 Rb4 2.776(7) .
C20 C21 1.546(9) .
O21 C61 1.371(9) .
C21 C23 1.486(10) .
C21 C37 1.528(9) .
C21 H21 1.0000 .
O22 C56 1.354(9) .
C22 C27 1.372(10) .
C22 C23 1.423(10) .
O23 C55 1.415(9) .
C23 C24 1.420(11) .
O24 C54 1.393(9) .
C24 C25 1.394(11) .
O25 C90 1.363(9) .
C25 C26 1.363(11) .
O26 C89 1.403(9) .
C26 C27 1.398(10) .
O27 C94 1.375(9) .
C27 C28 1.531(10) .
O28 C112 1.408(8) .
C28 C33 1.538(9) .
C28 H28 1.0000 .
O29 C113 1.407(9) .
C29 C30 1.555(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
O30 C114 1.361(9) .
O31 C105 1.382(9) .
O32 C106 1.353(9) .
O32 Rb5 2.844(9) 2_666
O33 C107 1.375(9) .
O33 Rb5 2.723(8) 2_666
C33 C34 1.515(10) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
O34 C98 1.387(10) .
O34 Rb4 2.835(6) 2_666
O35 C99 1.352(10) .
O35 Rb4 2.759(6) 2_666
O36 C100 1.375(9) .
C37 C38 1.528(10) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
O39 N49 1.398(8) .
C41 C42 1.528(9) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
O45 N49 1.564(8) .
C45 C50 1.362(11) .
C45 C46 1.412(10) .
O46 O37' 1.21(3) .
C46 C47 1.406(10) .
C46 C51 1.523(11) .
C47 C48 1.369(11) .
C48 C49 1.403(10) .
C49 C50 1.415(10) .
C50 C72 1.524(10) .
C51 C53 1.512(11) .
C51 C73 1.533(10) .
C51 H51 1.0000 .
C52 C57 1.380(11) .
C52 C53 1.406(10) .
C53 C54 1.404(10) .
C54 C55 1.365(11) .
C55 C56 1.396(11) .
C56 C57 1.399(10) .
C57 C58 1.542(10) .
C58 C60 1.519(11) .
C58 C77 1.536(9) .
C58 H58 1.0000 .
C59 C60 1.379(10) .
C59 C64 1.420(11) .
C60 C61 1.390(11) .
C61 C62 1.401(12) .
C62 C63 1.366(12) .
C62 Rb4 3.652(9) .
C63 C64 1.386(11) .
C63 Rb4 3.666(9) .
C64 C65 1.541(11) .
C65 C67 1.515(11) .
C65 C81 1.533(9) .
C65 H65 1.0000 .
C66 C67 1.391(11) .
C66 C71 1.409(11) .
C67 C68 1.406(11) .
C68 C69 1.419(11) .
C68 Rb5 3.697(10) .
C69 C70 1.357(11) .
C70 C71 1.403(10) .
C71 C72 1.501(11) .
C72 C85 1.535(9) .
C72 H72 1.0000 .
C73 C74 1.518(10) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C77 C78 1.531(10) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C81 C82 1.505(11) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C85 C86 1.528(9) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C89 C90 1.375(11) .
C89 C94 1.406(12) .
C90 C91 1.390(10) .
C91 C92 1.388(11) .
C91 C95 1.542(10) .
C92 C93 1.419(11) .
C93 C94 1.364(10) .
C93 C116 1.508(11) .
C95 C101 1.501(11) .
C95 C117 1.515(10) .
C95 H95 1.0000 .
C96 C97 1.366(11) .
C96 C101 1.419(10) .
C97 C98 1.367(11) .
C97 C102 1.542(11) .
C98 C99 1.424(11) .
C99 C100 1.405(12) .
C99 Rb4 3.692(9) 2_666
C100 C101 1.372(11) .
C102 C108 1.530(11) .
C102 C121 1.529(9) .
C102 H102 1.0000 .
C103 C104 1.389(11) .
C103 C108 1.404(11) .
C104 C105 1.426(11) .
C104 C109 1.493(11) .
C105 C106 1.378(11) .
C106 C107 1.379(11) .
C106 Rb5 3.711(10) 2_666
C107 C108 1.387(11) .
C107 Rb5 3.680(10) 2_666
C109 C115 1.527(10) .
C109 C125 1.535(9) .
C109 H109 1.0000 .
C110 C111 1.390(10) .
C110 C115 1.421(10) .
C111 C112 1.397(10) .
C111 C116 1.527(10) .
C112 C113 1.342(11) .
C113 C114 1.392(10) .
C114 C115 1.394(10) .
C116 C129 1.541(9) .
C116 H116 1.0000 .
C117 C118 1.521(11) .
C117 H11A 0.9900 .
C117 H11B 0.9900 .
C121 C122 1.528(10) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
C125 C126 1.545(10) .
C125 H12C 0.9900 .
C125 H12D 0.9900 .
C129 C130 1.486(12) .
C129 H12E 0.9900 .
C129 H12F 0.9900 .
N49 O5X 1.77(3) .
N49 O4X 1.77(2) .
O50 N8 1.314(10) .
C42 C43 1.509(10) .
C42 H74A 0.9900 .
C42 H74B 0.9900 .
N8 O79 1.197(10) .
N8 O81 1.257(10) .
C34 C35 1.526(10) .
C34 H75A 0.9900 .
C34 H75B 0.9900 .
C35 C36 1.505(11) .
C35 H76A 0.9900 .
C35 H76B 0.9900 .
C79 C78 1.497(10) .
C79 C80 1.519(11) .
C79 H78A 0.9900 .
C79 H78B 0.9900 .
C86 C87 1.521(10) .
C86 H80A 0.9900 .
C86 H80B 0.9900 .
C74 C75 1.522(11) .
C74 H82A 0.9900 .
C74 H82B 0.9900 .
C38 C39 1.505(13) .
C38 H83A 0.9900 .
C38 H83B 0.9900 .
C78 H84A 0.9900 .
C78 H84B 0.9900 .
C43 C44 1.517(11) .
C43 H86A 0.9900 .
C43 H86B 0.9900 .
C30 C31 1.510(11) .
C30 H87A 0.9900 .
C30 H87B 0.9900 .
C122 C123 1.502(11) .
C122 H30A 0.9900 .
C122 H30B 0.9900 .
C44 H31A 0.9800 .
C44 H31B 0.9800 .
C44 H31C 0.9800 .
C36 H32A 0.9800 .
C36 H32B 0.9800 .
C36 H32C 0.9800 .
C80 H34A 0.9800 .
C80 H34B 0.9800 .
C80 H34C 0.9800 .
C126 C127 1.511(11) .
C126 H35A 0.9900 .
C126 H35B 0.9900 .
C123 C124 1.597(13) .
C123 H36A 0.9900 .
C123 H36B 0.9900 .
C31 C32 1.539(14) .
C31 H38A 0.9900 .
C31 H38B 0.9900 .
C75 C76 1.476(13) .
C75 H39A 0.9900 .
C75 H39B 0.9900 .
C127 C128 1.485(13) .
C127 H40A 0.9900 .
C127 H40B 0.9900 .
C87 C88 1.530(12) .
C87 H42A 0.9900 .
C87 H42B 0.9900 .
C82 C83 1.481(14) .
C82 H43A 0.9900 .
C82 H43B 0.9900 .
C88 H44A 0.9800 .
C88 H44B 0.9800 .
C88 H44C 0.9800 .
C118 C119 1.510(12) .
C118 H79A 0.9900 .
C118 H79B 0.9900 .
C130 C131 1.525(13) .
C130 H13A 0.9900 .
C130 H13B 0.9900 .
C119 C120 1.487(15) .
C119 H11C 0.9900 .
C119 H11D 0.9900 .
C124 H11E 0.9800 .
C124 H11F 0.9800 .
C124 H11G 0.9800 .
C76 H12G 0.9800 .
C76 H12H 0.9800 .
C76 H12I 0.9800 .
C32 H12J 0.9800 .
C32 H12K 0.9800 .
C32 H12L 0.9800 .
C39 C40 1.571(13) .
C39 H12M 0.9900 .
C39 H12N 0.9900 .
C128 H12O 0.9800 .
C128 H12P 0.9800 .
C128 H12Q 0.9800 .
Tl1 O3' 2.03(7) .
Tl2 O137 1.69(3) .
Tl3 O145 1.67(2) .
Tl3 O19' 2.77(2) 2_666
Rb4 O35 2.759(6) 2_666
Rb4 O34 2.835(6) 2_666
Rb4 O5 3.069(7) 2_666
Rb4 O136 3.12(2) .
Rb4 C99 3.692(9) 2_666
Rb4 Rb5 4.941(11) .
Rb5 O33 2.723(8) 2_666
Rb5 O32 2.844(9) 2_666
Rb5 O136 3.08(3) .
Rb5 C107 3.680(10) 2_666
Rb5 C106 3.711(10) 2_666
C134 N127 1.185(12) .
C134 C138 1.371(18) .
C131 C132 1.509(16) .
C131 H12R 0.9900 .
C131 H12S 0.9900 .
C120 H1 0.9800 .
C120 H2 0.9800 .
C120 H13C 0.9800 .
C138 H12T 0.9800 .
C138 H12U 0.9800 .
C138 H12V 0.9800 .
O51 C135 1.07(3) .
O52 O132 1.49(3) 2_667
N131 C153 1.348(17) .
O132 O134 1.10(2) .
O132 O52 1.49(3) 2_667
C135 C137 1.59(3) .
C135 O35' 1.62(4) 2_777
N10 C136 1.272(16) .
C136 C140 1.51(3) .
C137 H13D 0.9800 .
C137 H13E 0.9800 .
C137 H13F 0.9800 .
O138 O137 1.24(3) .
C140 H14A 0.9800 .
C140 H14B 0.9800 .
C140 H14C 0.9800 .
O141 O148 1.33(4) 2_677
O141 O22' 1.45(5) 2_677
C83 C84 1.457(16) .
C83 H14D 0.9900 .
C83 H14E 0.9900 .
C40 H14F 0.9800 .
C40 H14G 0.9800 .
C40 H14H 0.9800 .
O145 O19' 1.20(3) 2_666
C146 C147 1.533(19) .
C146 O26' 1.58(4) .
C147 H90A 0.9800 .
C147 H90C 0.9800 .
C147 H90B 0.9800 .
O148 O141 1.33(4) 2_677
C84 H15A 0.9800 .
C84 H15B 0.9800 .
C84 H15C 0.9800 .
C153 O9' 1.39(4) 2_556
C153 C160 1.55(4) .
O155 O163 1.23(4) 2_666
C132 H15D 0.9800 .
C132 H15E 0.9800 .
C132 H15F 0.9800 .
C157 C158 1.86(7) .
C157 H15G 0.9800 .
C157 H15H 0.9800 .
C157 H15I 0.9800 .
C158 N46 1.30(2) .
O159 O20L 1.33(5) .
C160 H16A 0.9800 .
C160 H16B 0.9800 .
C160 H16C 0.9800 .
O163 O155 1.23(4) 2_666
O166 N8' 1.299(19) .
O56 N8' 1.295(19) .
O13' O14' 1.11(5) .
O140 O3' 1.81(8) .
O151 O20L 1.46(6) .
O22' O141 1.45(5) 2_677
O35' C135 1.62(4) 2_777
O9' C153 1.39(4) 2_556
O4' N8' 1.29(2) .
O19' O145 1.20(3) 2_666
O19' Tl3 2.77(2) 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
_geom_torsion_site_symmetry_4
O15 Ga1 O1 C3 165.6(5) . .
O2 Ga1 O1 C3 -12.6(5) . .
O38 Ga1 O1 C3 73.2(5) . .
O37 Ga1 O1 C3 -100.7(5) . .
C6 C1 C2 C3 -1.0(11) . .
C6 C1 C2 C28 -178.8(7) . .
O25 Ga3 O3 C5 -162.1(5) . .
O2 Ga3 O3 C5 12.0(5) . .
O41 Ga3 O3 C5 102.7(5) . .
O42 Ga3 O3 C5 -73.0(5) . .
Ga1 O1 C3 C4 10.3(8) . .
Ga1 O1 C3 C2 -170.0(6) . .
C1 C2 C3 C4 0.0(10) . .
C28 C2 C3 C4 178.0(7) . .
C1 C2 C3 O1 -179.6(6) . .
C28 C2 C3 O1 -1.7(10) . .
O1 C3 C4 C5 179.9(7) . .
C2 C3 C4 C5 0.3(12) . .
O1 C3 C4 O2 0.6(10) . .
C2 C3 C4 O2 -179.1(6) . .
Ga3 O2 C4 C3 -173.0(6) . .
Ga1 O2 C4 C3 -10.2(8) . .
Ga3 O2 C4 C5 7.5(8) . .
Ga1 O2 C4 C5 170.4(6) . .
C3 C4 C5 O3 -177.3(7) . .
O2 C4 C5 O3 2.0(11) . .
C3 C4 C5 C6 0.4(12) . .
O2 C4 C5 C6 179.8(7) . .
Ga3 O3 C5 C4 -10.9(9) . .
Ga3 O3 C5 C6 171.4(6) . .
C4 C5 C6 C1 -1.3(11) . .
O3 C5 C6 C1 176.3(7) . .
C4 C5 C6 C7 -178.3(7) . .
O3 C5 C6 C7 -0.7(11) . .
C2 C1 C6 C5 1.6(11) . .
C2 C1 C6 C7 178.5(7) . .
C5 C6 C7 C29 -132.1(8) . .
C1 C6 C7 C29 51.1(10) . .
C5 C6 C7 C9 96.6(8) . .
C1 C6 C7 C9 -80.2(8) . .
C13 C8 C9 C10 -5.9(10) . .
C13 C8 C9 C7 178.9(6) . .
C29 C7 C9 C8 -35.9(10) . .
C6 C7 C9 C8 94.1(8) . .
C29 C7 C9 C10 149.1(7) . .
C6 C7 C9 C10 -80.8(8) . .
C8 C9 C10 C11 4.0(11) . .
C7 C9 C10 C11 179.2(7) . .
C8 C9 C10 O4 -180.0(6) . .
C7 C9 C10 O4 -4.8(11) . .
C9 C10 C11 C12 -2.1(12) . .
O4 C10 C11 C12 -178.4(7) . .
C9 C10 C11 O5 -179.2(7) . .
O4 C10 C11 O5 4.5(11) . .
Rb4 O5 C11 C10 -88.8(9) 2_666 .
Rb4 O5 C11 C12 94.1(9) 2_666 .
C10 C11 C12 O6 178.4(7) . .
O5 C11 C12 O6 -4.5(11) . .
C10 C11 C12 C13 1.7(12) . .
O5 C11 C12 C13 178.8(7) . .
C9 C8 C13 C12 5.5(10) . .
C9 C8 C13 C14 -178.3(6) . .
C11 C12 C13 C8 -3.2(11) . .
O6 C12 C13 C8 -179.6(7) . .
C11 C12 C13 C14 -179.5(7) . .
O6 C12 C13 C14 4.1(11) . .
C8 C13 C14 C16 -96.6(8) . .
C12 C13 C14 C16 79.4(8) . .
C8 C13 C14 C41 30.6(9) . .
C12 C13 C14 C41 -153.4(7) . .
C20 C15 C16 C17 -2.1(11) . .
C20 C15 C16 C14 -179.0(7) . .
C13 C14 C16 C17 -97.1(8) . .
C41 C14 C16 C17 135.1(7) . .
C13 C14 C16 C15 79.7(8) . .
C41 C14 C16 C15 -48.0(10) . .
Ga6 O7 C17 C18 6.6(9) 2_666 .
Ga6 O7 C17 C16 -173.9(6) 2_666 .
C15 C16 C17 C18 2.1(11) . .
C14 C16 C17 C18 179.1(7) . .
C15 C16 C17 O7 -177.5(7) . .
C14 C16 C17 O7 -0.4(11) . .
O7 C17 C18 C19 178.3(8) . .
C16 C17 C18 C19 -1.3(13) . .
O7 C17 C18 O8 0.5(12) . .
C16 C17 C18 O8 -179.1(7) . .
Ga4 O8 C18 C17 -173.3(7) 2_666 .
Ga6 O8 C18 C17 -6.8(9) 2_666 .
Ga4 O8 C18 C19 8.8(9) 2_666 .
Ga6 O8 C18 C19 175.2(7) 2_666 .
Ga4 O9 C19 C18 -8.6(9) 2_666 .
Ga4 O9 C19 C20 172.9(6) 2_666 .
C17 C18 C19 O9 -178.3(8) . .
O8 C18 C19 O9 -0.4(12) . .
C17 C18 C19 C20 0.3(13) . .
O8 C18 C19 C20 178.1(7) . .
O9 C19 C20 C15 178.3(7) . .
C18 C19 C20 C15 -0.2(11) . .
O9 C19 C20 C21 0.4(11) . .
C18 C19 C20 C21 -178.1(7) . .
C16 C15 C20 C19 1.1(11) . .
C16 C15 C20 C21 179.0(7) . .
C19 C20 C21 C23 99.5(8) . .
C15 C20 C21 C23 -78.4(9) . .
C19 C20 C21 C37 -130.3(8) . .
C15 C20 C21 C37 51.8(10) . .
C27 C22 C23 C24 -3.3(10) . .
C27 C22 C23 C21 179.5(6) . .
C37 C21 C23 C24 151.1(7) . .
C20 C21 C23 C24 -80.6(8) . .
C37 C21 C23 C22 -31.8(9) . .
C20 C21 C23 C22 96.5(8) . .
C22 C23 C24 O10 -179.6(6) . .
C21 C23 C24 O10 -2.3(10) . .
C22 C23 C24 C25 2.0(10) . .
C21 C23 C24 C25 179.2(6) . .
O10 C24 C25 C26 -178.2(7) . .
C23 C24 C25 C26 0.4(11) . .
O10 C24 C25 O11 1.7(10) . .
C23 C24 C25 O11 -179.7(6) . .
Rb5 O11 C25 C26 90.9(10) . .
Rb5 O11 C25 C24 -89.0(11) . .
C24 C25 C26 C27 -1.7(11) . .
O11 C25 C26 C27 178.5(6) . .
C24 C25 C26 O12 176.6(6) . .
O11 C25 C26 O12 -3.3(10) . .
C23 C22 C27 C26 2.1(10) . .
C23 C22 C27 C28 179.2(6) . .
C25 C26 C27 C22 0.4(10) . .
O12 C26 C27 C22 -177.7(6) . .
C25 C26 C27 C28 -176.8(6) . .
O12 C26 C27 C28 5.1(10) . .
C3 C2 C28 C27 -97.1(8) . .
C1 C2 C28 C27 80.7(8) . .
C3 C2 C28 C33 134.2(7) . .
C1 C2 C28 C33 -47.9(9) . .
C22 C27 C28 C2 -96.6(8) . .
C26 C27 C28 C2 80.5(8) . .
C22 C27 C28 C33 31.1(9) . .
C26 C27 C28 C33 -151.8(6) . .
C6 C7 C29 C30 172.0(7) . .
C9 C7 C29 C30 -59.8(10) . .
C2 C28 C33 C34 -173.7(6) . .
C27 C28 C33 C34 59.9(9) . .
C23 C21 C37 C38 -57.6(10) . .
C20 C21 C37 C38 175.1(7) . .
C13 C14 C41 C42 62.0(8) . .
C16 C14 C41 C42 -171.9(6) . .
C50 C45 C46 C47 0.9(11) . .
C50 C45 C46 C51 -175.5(7) . .
Ga2 O13 C47 C48 -1.3(8) . .
Ga2 O13 C47 C46 177.8(6) . .
C45 C46 C47 C48 1.1(11) . .
C51 C46 C47 C48 177.6(7) . .
C45 C46 C47 O13 -178.0(7) . .
C51 C46 C47 O13 -1.5(11) . .
O13 C47 C48 O14 -3.1(11) . .
C46 C47 C48 O14 177.8(7) . .
O13 C47 C48 C49 176.6(7) . .
C46 C47 C48 C49 -2.6(12) . .
Ga2 O14 C48 C47 5.7(9) . .
Ga1 O14 C48 C47 165.7(6) . .
Ga2 O14 C48 C49 -173.9(6) . .
Ga1 O14 C48 C49 -13.9(8) . .
Ga1 O15 C49 C48 8.1(8) . .
Ga1 O15 C49 C50 -168.5(6) . .
C47 C48 C49 O15 -175.0(7) . .
O14 C48 C49 O15 4.7(11) . .
C47 C48 C49 C50 1.9(12) . .
O14 C48 C49 C50 -178.4(7) . .
C46 C45 C50 C49 -1.5(11) . .
C46 C45 C50 C72 176.3(7) . .
O15 C49 C50 C45 176.7(7) . .
C48 C49 C50 C45 0.1(11) . .
O15 C49 C50 C72 -1.2(11) . .
C48 C49 C50 C72 -177.9(7) . .
C47 C46 C51 C53 -82.8(9) . .
C45 C46 C51 C53 93.4(8) . .
C47 C46 C51 C73 146.9(7) . .
C45 C46 C51 C73 -36.9(10) . .
C57 C52 C53 C54 0.5(11) . .
C57 C52 C53 C51 178.0(7) . .
C46 C51 C53 C54 85.0(9) . .
C73 C51 C53 C54 -146.3(7) . .
C46 C51 C53 C52 -92.3(8) . .
C73 C51 C53 C52 36.3(10) . .
Ga5 O24 C54 C55 -3.0(9) . .
Ga5 O24 C54 C53 177.7(6) . .
C52 C53 C54 C55 -1.5(12) . .
C51 C53 C54 C55 -179.0(8) . .
C52 C53 C54 O24 177.7(7) . .
C51 C53 C54 O24 0.2(12) . .
O24 C54 C55 C56 -176.1(7) . .
C53 C54 C55 C56 3.2(13) . .
O24 C54 C55 O23 0.2(12) . .
C53 C54 C55 O23 179.5(7) . .
Ga5 O23 C55 C54 2.7(10) . .
Ga6 O23 C55 C54 -167.7(7) . .
Ga5 O23 C55 C56 179.3(6) . .
Ga6 O23 C55 C56 8.8(9) . .
Ga6 O22 C56 C55 -10.2(9) . .
Ga6 O22 C56 C57 170.5(6) . .
C54 C55 C56 O22 176.9(8) . .
O23 C55 C56 O22 0.5(11) . .
C54 C55 C56 C57 -3.7(13) . .
O23 C55 C56 C57 179.9(7) . .
C53 C52 C57 C56 -1.0(11) . .
C53 C52 C57 C58 -176.1(7) . .
O22 C56 C57 C52 -178.2(7) . .
C55 C56 C57 C52 2.5(11) . .
O22 C56 C57 C58 -2.9(12) . .
C55 C56 C57 C58 177.8(7) . .
C52 C57 C58 C60 90.9(8) . .
C56 C57 C58 C60 -84.2(8) . .
C52 C57 C58 C77 -38.0(10) . .
C56 C57 C58 C77 146.9(7) . .
C64 C59 C60 C61 0.0(11) . .
C64 C59 C60 C58 177.8(6) . .
C77 C58 C60 C59 40.6(10) . .
C57 C58 C60 C59 -86.9(8) . .
C77 C58 C60 C61 -141.6(7) . .
C57 C58 C60 C61 90.9(8) . .
C59 C60 C61 O21 -178.9(7) . .
C58 C60 C61 O21 3.3(12) . .
C59 C60 C61 C62 0.6(12) . .
C58 C60 C61 C62 -177.2(7) . .
Rb4 O20 C62 C63 -16.7(12) . .
Rb4 O20 C62 C61 166.8(6) . .
O21 C61 C62 C63 180.0(8) . .
C60 C61 C62 C63 0.5(14) . .
O21 C61 C62 O20 -3.6(12) . .
C60 C61 C62 O20 176.9(8) . .
O21 C61 C62 Rb4 20(2) . .
C60 C61 C62 Rb4 -159.3(12) . .
O20 C62 C63 O19 1.1(13) . .
C61 C62 C63 O19 177.5(8) . .
Rb4 C62 C63 O19 -10.1(7) . .
O20 C62 C63 C64 -178.6(8) . .
C61 C62 C63 C64 -2.2(14) . .
Rb4 C62 C63 C64 170.2(8) . .
O20 C62 C63 Rb4 11.2(8) . .
C61 C62 C63 Rb4 -172.4(9) . .
Rb4 O19 C63 C62 15.3(11) . .
Rb4 O19 C63 C64 -164.9(6) . .
C62 C63 C64 C59 2.8(12) . .
O19 C63 C64 C59 -176.9(7) . .
Rb4 C63 C64 C59 155.0(13) . .
C62 C63 C64 C65 -177.0(8) . .
O19 C63 C64 C65 3.3(12) . .
Rb4 C63 C64 C65 -25(2) . .
C60 C59 C64 C63 -1.7(11) . .
C60 C59 C64 C65 178.1(7) . .
C63 C64 C65 C67 -91.1(9) . .
C59 C64 C65 C67 89.1(8) . .
C63 C64 C65 C81 138.7(8) . .
C59 C64 C65 C81 -41.1(10) . .
C71 C66 C67 C68 2.9(11) . .
C71 C66 C67 C65 -178.7(6) . .
C81 C65 C67 C66 45.8(10) . .
C64 C65 C67 C66 -83.6(9) . .
C81 C65 C67 C68 -135.9(8) . .
C64 C65 C67 C68 94.6(9) . .
Rb5 O18 C68 C67 -166.9(6) . .
Rb5 O18 C68 C69 14.1(10) . .
C66 C67 C68 O18 178.2(7) . .
C65 C67 C68 O18 -0.1(11) . .
C66 C67 C68 C69 -2.8(11) . .
C65 C67 C68 C69 178.9(7) . .
C66 C67 C68 Rb5 159.1(10) . .
C65 C67 C68 Rb5 -19.3(17) . .
Rb5 O17 C69 C70 167.9(6) . .
Rb5 O17 C69 C68 -10.6(9) . .
O18 C68 C69 C70 -179.5(7) . .
C67 C68 C69 C70 1.4(12) . .
Rb5 C68 C69 C70 -171.1(7) . .
O18 C68 C69 O17 -0.9(11) . .
C67 C68 C69 O17 -180.0(7) . .
Rb5 C68 C69 O17 7.5(7) . .
O17 C69 C70 O16 0.7(11) . .
C68 C69 C70 O16 179.2(7) . .
O17 C69 C70 C71 -178.6(7) . .
C68 C69 C70 C71 0.0(12) . .
C69 C70 C71 C66 0.1(10) . .
O16 C70 C71 C66 -179.1(6) . .
C69 C70 C71 C72 178.2(7) . .
O16 C70 C71 C72 -0.9(11) . .
C67 C66 C71 C70 -1.6(10) . .
C67 C66 C71 C72 -179.7(6) . .
C70 C71 C72 C50 -93.9(8) . .
C66 C71 C72 C50 84.2(8) . .
C70 C71 C72 C85 136.0(7) . .
C66 C71 C72 C85 -45.9(9) . .
C45 C50 C72 C71 -95.2(8) . .
C49 C50 C72 C71 82.6(8) . .
C45 C50 C72 C85 35.5(10) . .
C49 C50 C72 C85 -146.7(7) . .
C53 C51 C73 C74 61.1(10) . .
C46 C51 C73 C74 -171.4(7) . .
C60 C58 C77 C78 172.3(7) . .
C57 C58 C77 C78 -61.5(9) . .
C67 C65 C81 C82 57.9(11) . .
C64 C65 C81 C82 -172.4(9) . .
C71 C72 C85 C86 -62.6(10) . .
C50 C72 C85 C86 168.8(7) . .
Ga2 O26 C89 C90 -179.3(6) . .
Ga3 O26 C89 C90 7.1(9) . .
Ga2 O26 C89 C94 5.3(9) . .
Ga3 O26 C89 C94 -168.2(6) . .
Ga3 O25 C90 C89 -10.1(8) . .
Ga3 O25 C90 C91 170.7(6) . .
O26 C89 C90 O25 1.7(11) . .
C94 C89 C90 O25 176.9(7) . .
O26 C89 C90 C91 -179.1(7) . .
C94 C89 C90 C91 -3.9(12) . .
O25 C90 C91 C92 179.1(7) . .
C89 C90 C91 C92 0.0(11) . .
O25 C90 C91 C95 -2.1(11) . .
C89 C90 C91 C95 178.7(7) . .
C90 C91 C92 C93 2.3(11) . .
C95 C91 C92 C93 -176.4(7) . .
C91 C92 C93 C94 -0.7(11) . .
C91 C92 C93 C116 176.1(7) . .
C92 C93 C94 O27 177.6(7) . .
C116 C93 C94 O27 0.8(12) . .
C92 C93 C94 C89 -3.2(11) . .
C116 C93 C94 C89 -180.0(7) . .
Ga2 O27 C94 C93 173.8(6) . .
Ga2 O27 C94 C89 -5.5(8) . .
C90 C89 C94 C93 5.6(13) . .
O26 C89 C94 C93 -179.3(7) . .
C90 C89 C94 O27 -175.1(7) . .
O26 C89 C94 O27 0.1(11) . .
C92 C91 C95 C101 97.6(8) . .
C90 C91 C95 C101 -81.1(8) . .
C92 C91 C95 C117 -31.8(10) . .
C90 C91 C95 C117 149.6(7) . .
C101 C96 C97 C98 -2.5(12) . .
C101 C96 C97 C102 178.3(7) . .
C96 C97 C98 O34 -179.2(7) . .
C102 C97 C98 O34 0.0(12) . .
C96 C97 C98 C99 2.2(12) . .
C102 C97 C98 C99 -178.6(7) . .
Rb4 O34 C98 C97 -177.9(6) 2_666 .
Rb4 O34 C98 C99 0.7(10) 2_666 .
Rb4 O35 C99 C100 177.9(6) 2_666 .
Rb4 O35 C99 C98 -3.7(11) 2_666 .
C97 C98 C99 O35 -179.5(8) . .
O34 C98 C99 O35 1.8(12) . .
C97 C98 C99 C100 -1.0(13) . .
O34 C98 C99 C100 -179.7(7) . .
C97 C98 C99 Rb4 178.2(8) . 2_666
O34 C98 C99 Rb4 -0.5(7) . 2_666
O35 C99 C100 C101 178.4(8) . .
C98 C99 C100 C101 -0.1(12) . .
Rb4 C99 C100 C101 -177.8(13) 2_666 .
O35 C99 C100 O36 -1.7(12) . .
C98 C99 C100 O36 179.8(7) . .
Rb4 C99 C100 O36 2(2) 2_666 .
O36 C100 C101 C96 -180.0(7) . .
C99 C100 C101 C96 -0.1(11) . .
O36 C100 C101 C95 -0.3(12) . .
C99 C100 C101 C95 179.6(7) . .
C97 C96 C101 C100 1.4(11) . .
C97 C96 C101 C95 -178.3(7) . .
C117 C95 C101 C100 -137.0(8) . .
C91 C95 C101 C100 94.7(8) . .
C117 C95 C101 C96 42.7(10) . .
C91 C95 C101 C96 -85.6(8) . .
C96 C97 C102 C108 85.9(9) . .
C98 C97 C102 C108 -93.3(9) . .
C96 C97 C102 C121 -42.7(10) . .
C98 C97 C102 C121 138.1(8) . .
C108 C103 C104 C105 -1.8(10) . .
C108 C103 C104 C109 -179.4(7) . .
C103 C104 C105 C106 -0.1(10) . .
C109 C104 C105 C106 177.6(7) . .
C103 C104 C105 O31 178.7(7) . .
C109 C104 C105 O31 -3.7(11) . .
Rb5 O32 C106 C107 -3.1(10) 2_666 .
Rb5 O32 C106 C105 178.7(6) 2_666 .
O31 C105 C106 O32 2.0(11) . .
C104 C105 C106 O32 -179.1(7) . .
O31 C105 C106 C107 -176.1(7) . .
C104 C105 C106 C107 2.7(12) . .
O31 C105 C106 Rb5 5(2) . 2_666
C104 C105 C106 Rb5 -176.4(14) . 2_666
Rb5 O33 C107 C106 4.1(10) 2_666 .
Rb5 O33 C107 C108 -174.7(6) 2_666 .
O32 C106 C107 O33 -0.4(11) . .
C105 C106 C107 O33 177.8(7) . .
Rb5 C106 C107 O33 -2.5(6) 2_666 .
O32 C106 C107 C108 178.3(7) . .
C105 C106 C107 C108 -3.5(12) . .
Rb5 C106 C107 C108 176.2(7) 2_666 .
O32 C106 C107 Rb5 2.1(7) . 2_666
C105 C106 C107 Rb5 -179.7(8) . 2_666
O33 C107 C108 C103 -179.7(7) . .
C106 C107 C108 C103 1.6(11) . .
Rb5 C107 C108 C103 171.6(11) 2_666 .
O33 C107 C108 C102 1.5(11) . .
C106 C107 C108 C102 -177.2(7) . .
Rb5 C107 C108 C102 -7.2(18) 2_666 .
C104 C103 C108 C107 1.1(11) . .
C104 C103 C108 C102 179.9(6) . .
C121 C102 C108 C107 -145.6(7) . .
C97 C102 C108 C107 87.7(8) . .
C121 C102 C108 C103 35.6(9) . .
C97 C102 C108 C103 -91.0(8) . .
C103 C104 C109 C115 90.2(8) . .
C105 C104 C109 C115 -87.2(8) . .
C103 C104 C109 C125 -38.2(10) . .
C105 C104 C109 C125 144.3(7) . .
C115 C110 C111 C112 1.3(11) . .
C115 C110 C111 C116 -175.7(7) . .
C110 C111 C112 C113 0.7(11) . .
C116 C111 C112 C113 177.8(7) . .
C110 C111 C112 O28 -177.6(7) . .
C116 C111 C112 O28 -0.5(11) . .
Ga5 O28 C112 C113 -2.0(8) . .
Ga5 O28 C112 C111 176.4(6) . .
C111 C112 C113 C114 -2.2(13) . .
O28 C112 C113 C114 176.3(7) . .
C111 C112 C113 O29 179.6(7) . .
O28 C112 C113 O29 -2.0(11) . .
Ga5 O29 C113 C112 4.8(9) . .
Ga4 O29 C113 C112 163.9(7) . .
Ga5 O29 C113 C114 -173.6(6) . .
Ga4 O29 C113 C114 -14.5(8) . .
Ga4 O30 C114 C113 12.0(8) . .
Ga4 O30 C114 C115 -165.4(6) . .
C112 C113 C114 O30 -176.0(7) . .
O29 C113 C114 O30 2.4(10) . .
C112 C113 C114 C115 1.6(12) . .
O29 C113 C114 C115 179.9(7) . .
O30 C114 C115 C110 177.8(7) . .
C113 C114 C115 C110 0.4(11) . .
O30 C114 C115 C109 0.3(11) . .
C113 C114 C115 C109 -177.1(7) . .
C111 C110 C115 C114 -1.8(11) . .
C111 C110 C115 C109 175.6(7) . .
C104 C109 C115 C114 86.8(9) . .
C125 C109 C115 C114 -144.2(7) . .
C104 C109 C115 C110 -90.6(8) . .
C125 C109 C115 C110 38.4(10) . .
C94 C93 C116 C111 82.5(8) . .
C92 C93 C116 C111 -94.1(8) . .
C94 C93 C116 C129 -148.6(7) . .
C92 C93 C116 C129 34.8(10) . .
C110 C111 C116 C93 89.3(8) . .
C112 C111 C116 C93 -87.6(8) . .
C110 C111 C116 C129 -40.7(10) . .
C112 C111 C116 C129 142.4(8) . .
C101 C95 C117 C118 64.8(10) . .
C91 C95 C117 C118 -169.0(8) . .
C108 C102 C121 C122 171.0(7) . .
C97 C102 C121 C122 -62.3(9) . .
C104 C109 C125 C126 -64.7(9) . .
C115 C109 C125 C126 167.9(7) . .
C93 C116 C129 C130 69.3(12) . .
C111 C116 C129 C130 -163.6(10) . .
Ga2 O39 N49 O45 31.9(14) . .
Ga2 O39 N49 O5X 144.3(13) . .
Ga2 O39 N49 O4X -93.6(14) . .
Ga5 O45 N49 O39 11.0(15) . .
Ga5 O45 N49 O5X -109.8(15) . .
Ga5 O45 N49 O4X 127.4(14) . .
C14 C41 C42 C43 -168.7(7) . .
C28 C33 C34 C35 168.5(7) . .
C33 C34 C35 C36 172.6(8) . .
C72 C85 C86 C87 -177.7(9) . .
C51 C73 C74 C75 179.7(9) . .
C21 C37 C38 C39 -58.7(12) . .
C80 C79 C78 C77 176.5(8) . .
C58 C77 C78 C79 165.7(8) . .
C41 C42 C43 C44 -178.8(8) . .
C7 C29 C30 C31 -172.6(9) . .
C102 C121 C122 C123 159.2(8) . .
C109 C125 C126 C127 -173.3(8) . .
C121 C122 C123 C124 -178.9(9) . .
C29 C30 C31 C32 79.8(13) . .
C73 C74 C75 C76 -180.0(11) . .
C125 C126 C127 C128 -63.2(13) . .
C85 C86 C87 C88 175.6(11) . .
C65 C81 C82 C83 51.2(16) . .
C95 C117 C118 C119 178.2(10) . .
C116 C129 C130 C131 174.0(12) . .
C117 C118 C119 C120 -69.0(15) . .
C37 C38 C39 C40 -173.4(12) . .
C129 C130 C131 C132 66(2) . .
C81 C82 C83 C84 66.1(19) . .
O45 Ga5 O37' O46 173.1(15) . .
O23 Ga5 O37' O46 -136(7) . .
O28 Ga5 O37' O46 41(6) . .
O24 Ga5 O37' O46 -51(6) . .
O29 Ga5 O37' O46 126(7) . .
