#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/89/4108905.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_4108905
loop_
_publ_author_name
'Ping Jin'
'Scott J. Dalgarno'
'Charles Barnes'
'Simon J. Teat'
'Jerry L. Atwood'
_publ_section_title
;
 Ion Transport to the Interior of Metal-Organic Pyrogallol[4]arene
 Nanocapsules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17262
_journal_page_last               17263
_journal_paper_doi               10.1021/ja807983t
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C134.5 H193 Cs0.46 Ga6 O55'
_chemical_formula_weight         3169.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.9320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.8435(11)
_cell_length_b                   29.5489(14)
_cell_length_c                   27.5426(13)
_cell_measurement_temperature    100(2)
_cell_volume                     19053.0(15)
_computing_cell_refinement       'Bruker SAINTv7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINTv7.34a'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            168150
_diffrn_reflns_theta_full        25.84
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.8754
_exptl_absorpt_correction_T_min  0.7382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004 Bruker AXS, Manison, WI'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       Block
_exptl_crystal_F_000             6605
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.372
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.718
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1905
_refine_ls_number_reflns         28263
_refine_ls_number_restraints     274
_refine_ls_restrained_S_all      1.738
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2370
_refine_ls_wR_factor_ref         0.2450
_reflns_number_gt                20485
_reflns_number_total             28263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807983t_si_002.cif
_cod_data_source_block           CsPgC4Ga
_cod_original_formula_sum        'C134.50 H193 Cs0.46 Ga6 O55'
_cod_database_code               4108905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.27982(7) 1.03637(6) 0.50159(6) 0.1249(5) Uani 0.46 1 d PD B .
Ga1 Ga 0.31082(3) 0.82382(2) 0.28481(2) 0.0566(2) Uani 1 1 d . . .
O1 O 0.34386(18) 0.82965(13) 0.22451(14) 0.0522(10) Uani 1 1 d . . .
C1 C 0.3402(3) 0.8837(2) 0.15585(19) 0.0479(14) Uani 1 1 d . . .
Ga2 Ga 0.23839(3) 0.93506(2) 0.29296(2) 0.0539(2) Uani 1 1 d . . .
O2 O 0.2709(2) 0.88086(13) 0.26453(15) 0.0638(12) Uani 1 1 d . . .
C2 C 0.3242(3) 0.86907(19) 0.2004(2) 0.0460(14) Uani 1 1 d . . .
Ga3 Ga 0.24108(3) 0.84624(2) 0.39255(2) 0.05343(19) Uani 1 1 d . . .
O3 O 0.23689(18) 0.96134(13) 0.23003(14) 0.0533(10) Uani 1 1 d . . .
C3 C 0.2881(3) 0.8954(2) 0.2213(2) 0.0520(15) Uani 1 1 d . . .
Ga4 Ga 0.62177(3) 0.87383(2) 0.29153(2) 0.0567(2) Uani 1 1 d . . .
O4 O 0.2493(2) 1.04778(15) 0.23113(17) 0.0727(14) Uani 1 1 d . . .
H200 H 0.2506 1.0636 0.2566 0.087 Uiso 1 1 calc R . .
C4 C 0.2687(3) 0.9378(2) 0.2029(2) 0.0490(14) Uani 1 1 d . . .
Ga5 Ga 0.50033(3) 0.79323(3) 0.28325(3) 0.0603(2) Uani 1 1 d . . .
O5 O 0.3251(3) 1.10695(19) 0.2789(2) 0.115(2) Uani 1 1 d . . .
H201 H 0.3513 1.1255 0.2892 0.138 Uiso 1 1 calc R . .
C5 C 0.2859(2) 0.9534(2) 0.15994(19) 0.0455(14) Uani 1 1 d . . .
Ga6 Ga 0.62310(3) 0.78348(2) 0.38940(2) 0.0580(2) Uani 1 1 d . . .
O6 O 0.4189(2) 1.13252(16) 0.24293(18) 0.0877(17) Uani 1 1 d . . .
H202 H 0.4076 1.1400 0.2689 0.105 Uiso 1 1 calc R . .
C6 C 0.3197(2) 0.92586(19) 0.13763(19) 0.0443(13) Uani 1 1 d . . .
H6 H 0.3299 0.9361 0.1078 0.053 Uiso 1 1 calc R . .
O7 O 0.5296(2) 1.11931(15) 0.23885(16) 0.0748(14) Uani 1 1 d . . .
H203 H 0.5568 1.1223 0.2629 0.090 Uiso 1 1 calc R . .
C7 C 0.2666(3) 1.0003(2) 0.1408(2) 0.0553(15) Uani 1 1 d . A .
H7 H 0.2289 1.0054 0.1507 0.066 Uiso 1 1 calc R . .
O8 O 0.6220(2) 1.06479(15) 0.27291(16) 0.0789(15) Uani 1 1 d . . .
H204 H 0.6127 1.0899 0.2832 0.095 Uiso 1 1 calc R . .
C8 C 0.3056(3) 1.0367(2) 0.1665(2) 0.0553(16) Uani 1 1 d . . .
O9 O 0.63867(18) 0.98705(14) 0.22759(14) 0.0567(11) Uani 1 1 d . . .
H205 H 0.6567 1.0007 0.2525 0.068 Uiso 1 1 calc R . .
C9 C 0.2965(3) 1.0569(2) 0.2103(2) 0.0608(18) Uani 1 1 d . . .
O10 O 0.60692(18) 0.90440(14) 0.22952(14) 0.0541(10) Uani 1 1 d . . .
C10 C 0.3335(4) 1.0883(2) 0.2338(3) 0.077(2) Uani 1 1 d . . .
O11 O 0.55377(19) 0.83606(16) 0.26322(16) 0.0691(13) Uani 1 1 d . . .
C11 C 0.3813(3) 1.1012(2) 0.2169(2) 0.071(2) Uani 1 1 d . . .
O12 O 0.44460(18) 0.81407(14) 0.22464(13) 0.0538(10) Uani 1 1 d . . .
C12 C 0.3936(3) 1.08282(19) 0.1729(2) 0.0516(15) Uani 1 1 d . . .
O13 O 0.24155(18) 0.78874(12) 0.42397(14) 0.0523(10) Uani 1 1 d . . .
C13 C 0.3545(3) 1.0504(2) 0.1496(2) 0.0496(15) Uani 1 1 d . . .
H13 H 0.3619 1.0368 0.1202 0.060 Uiso 1 1 calc R . .
O14 O 0.2752(2) 0.81383(14) 0.34257(16) 0.0724(14) Uani 1 1 d . . .
C14 C 0.4456(3) 1.0972(2) 0.1530(2) 0.0506(15) Uani 1 1 d . . .
H14 H 0.4556 1.1280 0.1670 0.061 Uiso 1 1 calc R . .
O15 O 0.34602(19) 0.76419(13) 0.29935(14) 0.0565(11) Uani 1 1 d . . .
C15 C 0.4968(3) 1.06775(19) 0.1723(2) 0.0502(15) Uani 1 1 d . . .
O16 O 0.44481(18) 0.74678(13) 0.29681(14) 0.0573(11) Uani 1 1 d . . .
C16 C 0.5367(3) 1.0795(2) 0.2137(2) 0.0612(17) Uani 1 1 d . . .
O17 O 0.5537(2) 0.76770(16) 0.33924(16) 0.0730(14) Uani 1 1 d . . .
C17 C 0.5833(3) 1.0526(2) 0.2313(2) 0.0589(17) Uani 1 1 d . . .
O18 O 0.60827(18) 0.72869(14) 0.42092(14) 0.0559(10) Uani 1 1 d . . .
C18 C 0.5917(3) 1.0113(2) 0.2077(2) 0.0517(15) Uani 1 1 d . . .
O19 O 0.63683(18) 0.72727(14) 0.51538(15) 0.0582(11) Uani 1 1 d . . .
H206 H 0.6539 0.7487 0.5321 0.070 Uiso 1 1 calc R . .
C19 C 0.5524(3) 0.99845(19) 0.16558(19) 0.0452(14) Uani 1 1 d . . .
O20 O 0.6168(2) 0.77458(17) 0.59186(16) 0.0804(15) Uani 1 1 d . . .
H207 H 0.6065 0.7867 0.6163 0.096 Uiso 1 1 calc R . .
C20 C 0.5060(3) 1.02622(18) 0.1492(2) 0.0459(14) Uani 1 1 d . . .
H20 H 0.4789 1.0170 0.1211 0.055 Uiso 1 1 calc R . .
O21 O 0.5262(2) 0.75753(15) 0.63674(15) 0.0688(13) Uani 1 1 d . . .
H208 H 0.5519 0.7774 0.6419 0.083 Uiso 1 1 calc R . .
C21 C 0.5604(3) 0.95380(18) 0.13944(19) 0.0445(13) Uani 1 1 d . . .
H21 H 0.6018 0.9463 0.1496 0.053 Uiso 1 1 calc R . .
O22 O 0.4164(2) 0.77268(16) 0.63866(16) 0.0719(13) Uani 1 1 d . . .
H209 H 0.4042 0.7983 0.6450 0.086 Uiso 1 1 calc R . .
C22 C 0.5287(3) 0.91513(18) 0.15917(19) 0.0452(14) Uani 1 1 d . . .
O23 O 0.3206(2) 0.81996(15) 0.59543(17) 0.0760(14) Uani 1 1 d . . .
H210 H 0.3459 0.8263 0.6202 0.091 Uiso 1 1 calc R . .
C23 C 0.5547(3) 0.8931(2) 0.2031(2) 0.0491(14) Uani 1 1 d . . .
O24 O 0.24757(17) 0.78766(13) 0.51764(14) 0.0543(10) Uani 1 1 d . . .
H211 H 0.2487 0.8112 0.5349 0.065 Uiso 1 1 calc R . .
C24 C 0.5264(3) 0.8580(2) 0.2207(2) 0.0564(16) Uani 1 1 d . . .
O25 O 0.20850(17) 0.98681(12) 0.31992(14) 0.0509(10) Uani 1 1 d . . .
C25 C 0.4715(3) 0.8467(2) 0.2001(2) 0.0539(15) Uani 1 1 d . . .
O26 O 0.23730(19) 0.90480(12) 0.35738(14) 0.0543(11) Uani 1 1 d . B .
C26 C 0.4430(3) 0.8678(2) 0.15629(19) 0.0472(14) Uani 1 1 d . . .
O27 O 0.21109(17) 0.87657(12) 0.44278(13) 0.0466(9) Uani 1 1 d . . .
C27 C 0.4745(3) 0.90203(18) 0.13751(19) 0.0443(13) Uani 1 1 d . . .
H27 H 0.4570 0.9169 0.1079 0.053 Uiso 1 1 calc R . .
O28 O 0.25950(18) 0.88880(14) 0.53867(15) 0.0581(11) Uani 1 1 d . B .
H212 H 0.2582 0.8928 0.5083 0.070 Uiso 1 1 calc R . .
C28 C 0.3817(2) 0.8558(2) 0.1325(2) 0.0484(14) Uani 1 1 d . . .
H28 H 0.3762 0.8238 0.1422 0.058 Uiso 1 1 calc R . .
O29 O 0.33692(19) 0.92595(15) 0.61231(16) 0.0665(12) Uani 1 1 d . . .
H213 H 0.3327 0.8991 0.6210 0.080 Uiso 1 1 calc R . .
C29 C 0.2559(4) 1.0061(3) 0.0855(3) 0.085(2) Uani 1 1 d DU . .
O30 O 0.31353(17) 0.99787(14) 0.66229(14) 0.0564(10) Uani 1 1 d . B .
H214 H 0.3235 1.0245 0.6574 0.068 Uiso 1 1 calc R . .
C30 C 0.2092(7) 1.0367(6) 0.0637(6) 0.102(3) Uani 0.50 1 d PDU A 2
H30A H 0.2124 1.0421 0.0289 0.122 Uiso 0.50 1 calc PR A 2
H30B H 0.2159 1.0660 0.0811 0.122 Uiso 0.50 1 calc PR A 2
O31 O 0.31553(17) 1.08822(13) 0.68153(13) 0.0514(10) Uani 1 1 d . . .
C31 C 0.1479(9) 1.0227(9) 0.0641(9) 0.114(4) Uani 0.50 1 d PDU A 2
H31A H 0.1408 0.9912 0.0524 0.137 Uiso 0.50 1 calc PR A 2
H31B H 0.1391 1.0253 0.0977 0.137 Uiso 0.50 1 calc PR A 2
O32 O 0.36258(19) 1.15964(15) 0.64487(15) 0.0618(12) Uani 1 1 d . . .
C32 C 0.1123(12) 1.0557(8) 0.0288(9) 0.139(7) Uani 0.50 1 d PDU A 2
H32A H 0.1188 1.0866 0.0418 0.208 Uiso 0.50 1 calc PR A 2
H32B H 0.0717 1.0481 0.0255 0.208 Uiso 0.50 1 calc PR A 2
H32C H 0.1234 1.0539 -0.0036 0.208 Uiso 0.50 1 calc PR A 2
O33 O 0.31330(18) 1.20046(13) 0.56083(14) 0.0534(10) Uani 1 1 d . . .
C33 C 0.2068(6) 0.9810(5) 0.0583(5) 0.085(3) Uani 0.50 1 d PDU A 1
H33A H 0.2138 0.9484 0.0652 0.102 Uiso 0.50 1 calc PR A 1
H33B H 0.2060 0.9856 0.0225 0.102 Uiso 0.50 1 calc PR A 1
O34 O 0.31084(18) 1.17873(14) 0.46429(15) 0.0574(11) Uani 1 1 d . B .
H215 H 0.3406 1.1641 0.4757 0.069 Uiso 1 1 calc R . .
C34 C 0.1482(8) 0.9921(7) 0.0681(8) 0.108(4) Uani 0.50 1 d PDU A 1
H34A H 0.1484 0.9885 0.1038 0.129 Uiso 0.50 1 calc PR A 1
H34B H 0.1204 0.9703 0.0501 0.129 Uiso 0.50 1 calc PR A 1
O35 O 0.33321(19) 1.12901(15) 0.38914(16) 0.0648(12) Uani 1 1 d . . .
H216 H 0.3507 1.1042 0.3921 0.078 Uiso 1 1 calc R . .
C35 C 0.1285(13) 1.0398(7) 0.0527(11) 0.133(6) Uani 0.50 1 d PDU A 1
H35A H 0.1223 1.0568 0.0817 0.199 Uiso 0.50 1 calc PR A 1
H35B H 0.0928 1.0383 0.0283 0.199 Uiso 0.50 1 calc PR A 1
H35C H 0.1578 1.0550 0.0380 0.199 Uiso 0.50 1 calc PR A 1
O36 O 0.25625(19) 1.07035(13) 0.33984(15) 0.0574(11) Uani 1 1 d . B .
H217 H 0.2857 1.0549 0.3500 0.069 Uiso 1 1 calc R . .
C36 C 0.4329(3) 1.1033(2) 0.0971(2) 0.0568(16) Uani 1 1 d . . .
H36A H 0.3990 1.1231 0.0880 0.068 Uiso 1 1 calc R . .
H36B H 0.4232 1.0735 0.0813 0.068 Uiso 1 1 calc R . .
O37 O 0.2434(2) 0.79279(14) 0.24264(17) 0.0670(12) Uani 1 1 d . . .
C37 C 0.4827(3) 1.1239(2) 0.0763(2) 0.0660(18) Uani 1 1 d . . .
H37A H 0.4960 1.1515 0.0954 0.079 Uiso 1 1 calc R . .
H37B H 0.5147 1.1021 0.0811 0.079 Uiso 1 1 calc R . .
O38 O 0.3731(3) 0.85663(15) 0.32467(16) 0.0815(15) Uani 1 1 d . . .
C38 C 0.4676(4) 1.1360(3) 0.0226(3) 0.092(3) Uani 1 1 d . . .
H38A H 0.4496 1.1093 0.0042 0.110 Uiso 1 1 calc R . .
H38B H 0.4387 1.1604 0.0186 0.110 Uiso 1 1 calc R . .
O39 O 0.1597(2) 0.90848(15) 0.26929(17) 0.0709(13) Uani 1 1 d . . .
C39 C 0.5147(4) 1.1506(3) 0.0000(3) 0.098(3) Uani 1 1 d . . .
H39A H 0.5242 1.1821 0.0091 0.148 Uiso 1 1 calc R . .
H39B H 0.5038 1.1481 -0.0360 0.148 Uiso 1 1 calc R . .
H39C H 0.5481 1.1314 0.0117 0.148 Uiso 1 1 calc R . .
O40 O 0.32101(19) 0.95246(16) 0.31837(16) 0.0680(12) Uani 1 1 d . . .
C40 C 0.5501(3) 0.9575(2) 0.0848(2) 0.0529(15) Uani 1 1 d . . .
H40A H 0.5096 0.9657 0.0728 0.063 Uiso 1 1 calc R . .
H40B H 0.5564 0.9274 0.0709 0.063 Uiso 1 1 calc R . .
O41 O 0.1619(2) 0.83234(15) 0.35176(16) 0.0732(13) Uani 1 1 d . . .
C41 C 0.5883(3) 0.9925(2) 0.0647(2) 0.0628(17) Uani 1 1 d . . .
H41A H 0.5777 1.0232 0.0742 0.075 Uiso 1 1 calc R . .
H41B H 0.6286 0.9872 0.0808 0.075 Uiso 1 1 calc R . .
O42 O 0.3247(2) 0.86044(16) 0.4263(2) 0.0798(14) Uani 1 1 d . . .
C42 C 0.5840(3) 0.9909(2) 0.0104(2) 0.0668(18) Uani 1 1 d . . .
H42A H 0.5434 0.9951 -0.0055 0.080 Uiso 1 1 calc R . .
H42B H 0.5958 0.9605 0.0012 0.080 Uiso 1 1 calc R . .
O43 O 0.6732(2) 0.82928(15) 0.26624(16) 0.0702(13) Uani 1 1 d . . .
C43 C 0.6187(4) 1.0253(2) -0.0097(3) 0.082(2) Uani 1 1 d . . .
H43A H 0.6036 1.0556 -0.0053 0.123 Uiso 1 1 calc R . .
H43B H 0.6172 1.0197 -0.0450 0.123 Uiso 1 1 calc R . .
H43C H 0.6585 1.0235 0.0079 0.123 Uiso 1 1 calc R . .
O44 O 0.5645(2) 0.91252(19) 0.31918(17) 0.0805(15) Uani 1 1 d . . .
C44 C 0.3700(3) 0.8563(2) 0.0766(2) 0.0623(17) Uani 1 1 d . . .
H44A H 0.3738 0.8879 0.0657 0.075 Uiso 1 1 calc R . .
H44B H 0.4002 0.8384 0.0653 0.075 Uiso 1 1 calc R . .
O45 O 0.5281(2) 0.74681(17) 0.23965(17) 0.0727(13) Uani 1 1 d . . .
C45 C 0.3134(3) 0.8387(3) 0.0506(3) 0.0722(19) Uani 1 1 d . . .
H45A H 0.2827 0.8563 0.0617 0.087 Uiso 1 1 calc R . .
H45B H 0.3096 0.8068 0.0605 0.087 Uiso 1 1 calc R . .
O46 O 0.4754(3) 0.83759(16) 0.32600(17) 0.0826(15) Uani 1 1 d . . .
C46 C 0.3047(4) 0.8411(3) -0.0052(3) 0.094(3) Uani 1 1 d . . .
H46A H 0.3056 0.8733 -0.0151 0.113 Uiso 1 1 calc R . .
H46B H 0.3371 0.8257 -0.0160 0.113 Uiso 1 1 calc R . .
O47 O 0.6683(2) 0.74982(17) 0.34599(17) 0.0758(13) Uani 1 1 d . . .
C47 C 0.2496(4) 0.8202(4) -0.0321(3) 0.122(4) Uani 1 1 d . . .
H47A H 0.2510 0.7874 -0.0272 0.183 Uiso 1 1 calc R . .
H47B H 0.2448 0.8269 -0.0675 0.183 Uiso 1 1 calc R . .
H47C H 0.2174 0.8328 -0.0192 0.183 Uiso 1 1 calc R . .
O48 O 0.5663(2) 0.81938(15) 0.42264(19) 0.0739(13) Uani 1 1 d . . .
C48 C 0.2873(3) 0.71471(19) 0.4234(2) 0.0474(14) Uani 1 1 d . . .
C49 C 0.2736(3) 0.75841(19) 0.4038(2) 0.0491(14) Uani 1 1 d . . .
C50 C 0.2924(3) 0.77148(19) 0.3618(2) 0.0564(16) Uani 1 1 d . . .
C51 C 0.3267(3) 0.74509(19) 0.3392(2) 0.0522(15) Uani 1 1 d . . .
C52 C 0.3421(3) 0.70133(19) 0.3577(2) 0.0510(15) Uani 1 1 d . . .
C53 C 0.3213(3) 0.6880(2) 0.3985(2) 0.0502(14) Uani 1 1 d . . .
H53 H 0.3305 0.6583 0.4108 0.060 Uiso 1 1 calc R . .
C54 C 0.3825(3) 0.67280(19) 0.3341(2) 0.0520(15) Uani 1 1 d . . .
H54 H 0.3766 0.6823 0.2987 0.062 Uiso 1 1 calc R . .
C55 C 0.4436(3) 0.68506(18) 0.3565(2) 0.0475(14) Uani 1 1 d . . .
C56 C 0.4716(3) 0.7203(2) 0.3377(2) 0.0539(15) Uani 1 1 d . . .
C57 C 0.5256(3) 0.7319(2) 0.3587(2) 0.0593(17) Uani 1 1 d . . .
O58 O 0.3878(13) 1.1013(12) 0.5437(15) 0.085(12) Uiso 0.13 1 d PD B 1
C58 C 0.5558(3) 0.7121(2) 0.4018(2) 0.0541(15) Uani 1 1 d . . .
C59 C 0.5290(3) 0.67633(18) 0.4219(2) 0.0524(15) Uani 1 1 d . . .
C60 C 0.4739(3) 0.66428(19) 0.3989(2) 0.0508(15) Uani 1 1 d . . .
H60 H 0.4558 0.6403 0.4130 0.061 Uiso 1 1 calc R . .
O61 O 0.3321(18) 0.9465(11) 0.4580(17) 0.087(12) Uiso 0.13 1 d PD B 2
C61 C 0.5612(3) 0.65405(18) 0.4694(2) 0.0556(16) Uani 1 1 d . . .
H61 H 0.6028 0.6568 0.4684 0.067 Uiso 1 1 calc R . .
C62 C 0.5517(3) 0.68102(18) 0.5150(2) 0.0500(15) Uani 1 1 d . . .
C63 C 0.5890(3) 0.7155(2) 0.5340(2) 0.0531(15) Uani 1 1 d . . .
O64 O 0.4059(10) 1.1225(8) 0.5026(9) 0.092(6) Uiso 0.25 1 d P C 2
C64 C 0.5794(3) 0.7407(2) 0.5739(2) 0.0613(17) Uani 1 1 d . . .
C65 C 0.5330(3) 0.7312(2) 0.5958(2) 0.0608(17) Uani 1 1 d . . .
C66 C 0.4964(3) 0.69620(19) 0.5794(2) 0.0515(15) Uani 1 1 d . . .
C67 C 0.5063(3) 0.67275(19) 0.5383(2) 0.0519(15) Uani 1 1 d . . .
H67 H 0.4802 0.6495 0.5253 0.062 Uiso 1 1 calc R . .
O68 O 0.4286(11) 1.1200(8) 0.4631(9) 0.102(7) Uiso 0.25 1 d P D 3
C68 C 0.4457(3) 0.6858(2) 0.6039(2) 0.0540(15) Uani 1 1 d . J .
H68 H 0.4561 0.6967 0.6388 0.065 Uiso 1 1 calc R . .
C69 C 0.3922(3) 0.71307(19) 0.5792(2) 0.0520(15) Uani 1 1 d . . .
C70 C 0.3804(3) 0.7544(2) 0.5984(2) 0.0574(16) Uani 1 1 d . . .
C71 C 0.3328(3) 0.7784(2) 0.5765(2) 0.0651(18) Uani 1 1 d . . .
C72 C 0.2954(3) 0.7608(2) 0.5356(2) 0.0519(15) Uani 1 1 d . . .
C73 C 0.3068(3) 0.72016(18) 0.5160(2) 0.0454(14) Uani 1 1 d . . .
C74 C 0.3552(3) 0.69767(19) 0.5381(2) 0.0481(14) Uani 1 1 d . . .
H74 H 0.3636 0.6697 0.5242 0.058 Uiso 1 1 calc R . .
C75 C 0.2665(3) 0.7003(2) 0.4703(2) 0.0510(15) Uani 1 1 d . . .
H75 H 0.2293 0.7164 0.4688 0.061 Uiso 1 1 calc R . .
C76 C 0.3692(4) 0.6218(2) 0.3338(3) 0.073(2) Uani 1 1 d . . .
H76A H 0.3281 0.6171 0.3202 0.087 Uiso 1 1 calc R . .
H76B H 0.3769 0.6104 0.3682 0.087 Uiso 1 1 calc R . .
O77 O 0.4180(11) 1.1633(9) 0.3340(9) 0.088(5) Uani 0.25 1 d PU E 2
C77 C 0.4055(4) 0.5943(3) 0.3024(3) 0.091(3) Uani 1 1 d . . .
H77A H 0.3922 0.6019 0.2671 0.109 Uiso 1 1 calc R . .
H77B H 0.4458 0.6042 0.3116 0.109 Uiso 1 1 calc R . .
O78 O 0.3879(3) 1.1826(2) 0.3164(3) 0.0737(19) Uani 0.75 1 d PU F 1
C78 C 0.4037(5) 0.5450(3) 0.3078(4) 0.117(3) Uani 1 1 d . . .
H78A H 0.4197 0.5366 0.3424 0.140 Uiso 1 1 calc R . .
H78B H 0.3635 0.5346 0.3001 0.140 Uiso 1 1 calc R . .
C79 C 0.4355(8) 0.5227(5) 0.2755(6) 0.217(8) Uani 1 1 d . . .
H79A H 0.4373 0.5423 0.2471 0.325 Uiso 1 1 calc R . .
H79B H 0.4167 0.4942 0.2639 0.325 Uiso 1 1 calc R . .
H79C H 0.4743 0.5165 0.2934 0.325 Uiso 1 1 calc R . .
C80 C 0.5498(4) 0.6042(2) 0.4744(3) 0.083(2) Uani 1 1 d U . .
H80A H 0.5083 0.5996 0.4725 0.099 Uiso 1 1 calc R . .
H80B H 0.5697 0.5937 0.5073 0.099 Uiso 1 1 calc R . .
O81 O 0.3567(8) 1.0167(6) 0.3819(7) 0.158(6) Uiso 0.50 1 d P G 1
C81 C 0.5698(4) 0.5752(3) 0.4337(4) 0.109(3) Uani 1 1 d DU . .
H81A H 0.5629 0.5428 0.4398 0.131 Uiso 1 1 calc R . .
H81B H 0.5468 0.5833 0.4011 0.131 Uiso 1 1 calc R . .
O82 O 0.4820(10) 1.0519(8) 0.3426(9) 0.215(9) Uiso 0.50 1 d P H 1
C82 C 0.6330(6) 0.5821(4) 0.4326(5) 0.149(4) Uani 1 1 d DU . .
H82A H 0.6377 0.6120 0.4177 0.179 Uiso 1 1 calc R . .
H82B H 0.6545 0.5828 0.4671 0.179 Uiso 1 1 calc R . .
C83 C 0.6590(8) 0.5471(6) 0.4050(7) 0.216(6) Uani 1 1 d DU . .
H83A H 0.6367 0.5191 0.4034 0.324 Uiso 1 1 calc R . .
H83B H 0.6983 0.5412 0.4220 0.324 Uiso 1 1 calc R . .
H83C H 0.6593 0.5579 0.3714 0.324 Uiso 1 1 calc R . .
C84 C 0.4329(3) 0.6357(2) 0.6064(3) 0.0756(19) Uani 1 1 d DU . .
O303 O 0.4588(14) 0.9379(10) 0.3846(11) 0.115(9) Uiso 0.25 1 d P I 1
C85 C 0.4770(7) 0.6089(5) 0.6392(6) 0.062(3) Uiso 0.40 1 d PDU J 2
H85A H 0.4786 0.6193 0.6736 0.075 Uiso 0.40 1 calc PR J 2
H85B H 0.5145 0.6156 0.6304 0.075 Uiso 0.40 1 calc PR J 2
C86 C 0.4685(12) 0.5568(7) 0.6378(11) 0.117(7) Uiso 0.40 1 d PDU J 2
C88 C 0.3920(7) 0.6234(5) 0.6384(7) 0.124(4) Uani 0.60 1 d PDU J 1
H88A H 0.3543 0.6373 0.6256 0.148 Uiso 0.60 1 calc PR J 1
H88B H 0.4058 0.6346 0.6724 0.148 Uiso 0.60 1 calc PR J 1
O89 O 0.4346(4) 0.7705(3) 0.4559(3) 0.099(2) Uiso 0.75 1 d P . .
C89 C 0.3866(9) 0.5711(6) 0.6386(9) 0.158(5) Uani 0.60 1 d PDU J 1
H89A H 0.3555 0.5619 0.6559 0.190 Uiso 0.60 1 calc PR J 1
H89B H 0.3777 0.5594 0.6043 0.190 Uiso 0.60 1 calc PR J 1
O90 O 0.4342(3) 0.9638(2) 0.2450(3) 0.127(2) Uiso 1 1 d . . .
C90 C 0.4417(9) 0.5529(7) 0.6646(9) 0.165(7) Uani 0.60 1 d PDU J 1
H90A H 0.4730 0.5701 0.6549 0.248 Uiso 0.60 1 calc PR J 1
H90B H 0.4448 0.5210 0.6558 0.248 Uiso 0.60 1 calc PR J 1
H90C H 0.4440 0.5556 0.7004 0.248 Uiso 0.60 1 calc PR J 1
C91 C 0.2528(3) 0.6517(2) 0.4733(3) 0.073(2) Uani 1 1 d . . .
H91A H 0.2889 0.6342 0.4787 0.087 Uiso 1 1 calc R . .
H91B H 0.2298 0.6420 0.4412 0.087 Uiso 1 1 calc R . .
C92 C 0.2198(4) 0.6399(3) 0.5149(3) 0.089(3) Uani 1 1 d . . .
H92A H 0.2409 0.6528 0.5462 0.107 Uiso 1 1 calc R . .
H92B H 0.1822 0.6551 0.5074 0.107 Uiso 1 1 calc R . .
C93 C 0.2101(5) 0.5920(3) 0.5231(4) 0.115(3) Uani 1 1 d . . .
H93A H 0.1970 0.5770 0.4908 0.138 Uiso 1 1 calc R . .
H93B H 0.1793 0.5889 0.5425 0.138 Uiso 1 1 calc R . .
C94 C 0.2619(6) 0.5689(5) 0.5495(5) 0.169(6) Uani 1 1 d . . .
H94A H 0.2779 0.5501 0.5262 0.253 Uiso 1 1 calc R . .
H94B H 0.2519 0.5498 0.5757 0.253 Uiso 1 1 calc R . .
H94C H 0.2901 0.5916 0.5642 0.253 Uiso 1 1 calc R . .
C95 C 0.1616(2) 1.00577(19) 0.38912(19) 0.0429(13) Uani 1 1 d . . .
C96 C 0.1930(2) 0.97597(19) 0.3636(2) 0.0454(13) Uani 1 1 d . B .
C97 C 0.2071(2) 0.93388(19) 0.3828(2) 0.0459(14) Uani 1 1 d . . .
C98 C 0.1930(2) 0.91927(19) 0.4261(2) 0.0456(13) Uani 1 1 d . B .
C99 C 0.1633(2) 0.94759(19) 0.45259(19) 0.0426(13) Uani 1 1 d . . .
C100 C 0.1487(2) 0.9902(2) 0.4324(2) 0.0463(14) Uani 1 1 d . B .
H100 H 0.1283 1.0100 0.4501 0.056 Uiso 1 1 calc R . .
C101 C 0.1483(2) 0.9313(2) 0.5015(2) 0.0488(14) Uani 1 1 d . B .
H101 H 0.1527 0.8977 0.5018 0.059 Uiso 1 1 calc R . .
C102 C 0.1914(2) 0.94886(19) 0.54503(19) 0.0448(13) Uani 1 1 d . B .
C103 C 0.2437(3) 0.9287(2) 0.5598(2) 0.0470(14) Uani 1 1 d . . .
C104 C 0.2844(3) 0.9460(2) 0.5988(2) 0.0501(14) Uani 1 1 d . B .
C105 C 0.2718(2) 0.9844(2) 0.62377(19) 0.0474(14) Uani 1 1 d . . .
C106 C 0.2189(2) 1.00654(19) 0.60988(19) 0.0432(13) Uani 1 1 d . B .
C107 C 0.1804(2) 0.98811(18) 0.5706(2) 0.0443(13) Uiso 1 1 d . B .
H107 H 0.1447 1.0028 0.5604 0.053 Uiso 1 1 calc R . .
C108 C 0.2051(2) 1.0500(2) 0.6350(2) 0.0487(14) Uani 1 1 d . . .
H108 H 0.2247 1.0471 0.6704 0.058 Uiso 1 1 calc R B .
C109 C 0.2330(2) 1.09044(19) 0.6148(2) 0.0454(13) Uani 1 1 d . B .
C110 C 0.2862(3) 1.10687(19) 0.6393(2) 0.0484(14) Uani 1 1 d . . .
C111 C 0.3103(3) 1.1426(2) 0.6199(2) 0.0516(15) Uani 1 1 d . B .
C112 C 0.2847(3) 1.1645(2) 0.5761(2) 0.0512(15) Uani 1 1 d . . .
C113 C 0.2321(2) 1.14847(19) 0.5510(2) 0.0466(14) Uani 1 1 d . B .
C114 C 0.2083(2) 1.11187(19) 0.5707(2) 0.0466(14) Uiso 1 1 d . B .
H114 H 0.1729 1.1005 0.5532 0.056 Uiso 1 1 calc R . .
C115 C 0.2041(2) 1.1719(2) 0.5021(2) 0.0490(14) Uani 1 1 d . . .
H115 H 0.2232 1.2020 0.5014 0.059 Uiso 1 1 calc R B .
C116 C 0.2167(3) 1.14484(19) 0.4583(2) 0.0463(14) Uani 1 1 d . B .
C117 C 0.2692(3) 1.14962(19) 0.4429(2) 0.0479(14) Uani 1 1 d . . .
C118 C 0.2809(3) 1.1239(2) 0.4033(2) 0.0503(14) Uani 1 1 d . B .
C119 C 0.2412(3) 1.0932(2) 0.3789(2) 0.0503(14) Uani 1 1 d . . .
O120 O 0.344(2) 0.9372(10) 0.494(2) 0.107(15) Uiso 0.13 1 d PD B 3
C120 C 0.1890(2) 1.08790(18) 0.3932(2) 0.0440(13) Uani 1 1 d . B .
C121 C 0.1789(2) 1.11376(18) 0.4334(2) 0.0445(13) Uani 1 1 d . B .
H121 H 0.1437 1.1095 0.4441 0.053 Uiso 1 1 calc R . .
O122 O 0.3909(13) 1.0337(14) 0.5965(12) 0.086(12) Uiso 0.13 1 d PD B 3
C122 C 0.1457(3) 1.0532(2) 0.3675(2) 0.0532(15) Uani 1 1 d . B .
H122 H 0.1499 1.0522 0.3321 0.064 Uiso 1 1 calc R . .
C123 C 0.0859(3) 0.9406(2) 0.5040(2) 0.0637(18) Uani 1 1 d . . .
C124 C 0.0464(3) 0.9093(3) 0.4669(3) 0.090(3) Uani 1 1 d . B .
C125 C -0.0147(4) 0.9263(5) 0.4611(4) 0.137(5) Uani 1 1 d . . .
C126 C -0.0396(4) 0.9294(3) 0.5049(4) 0.100(3) Uani 1 1 d . B .
C127 C 0.1433(3) 1.0566(3) 0.6363(3) 0.083(2) Uani 1 1 d DU B .
C128 C 0.1188(6) 1.0174(4) 0.6632(5) 0.116(3) Uani 0.75 1 d PDU B 2
H12A H 0.0772 1.0223 0.6602 0.139 Uiso 0.75 1 calc PR B 2
H12B H 0.1238 0.9888 0.6457 0.139 Uiso 0.75 1 calc PR B 2
C129 C 0.1453(7) 1.0112(5) 0.7186(5) 0.136(4) Uani 0.75 1 d PDU B 2
H12C H 0.1476 1.0407 0.7359 0.163 Uiso 0.75 1 calc PR B 2
H12D H 0.1843 0.9986 0.7222 0.163 Uiso 0.75 1 calc PR B 2
C130 C 0.1064(9) 0.9783(6) 0.7408(7) 0.180(6) Uani 0.75 1 d PDU B 2
H13A H 0.0664 0.9874 0.7303 0.269 Uiso 0.75 1 calc PR B 2
H13B H 0.1166 0.9792 0.7770 0.269 Uiso 0.75 1 calc PR B 2
H13C H 0.1115 0.9475 0.7293 0.269 Uiso 0.75 1 calc PR B 2
C131 C 0.1313(10) 1.0972(9) 0.6687(11) 0.080(4) Uani 0.25 1 d PDU B 1
H13D H 0.1534 1.0926 0.7026 0.097 Uiso 0.25 1 calc PR B 1
H13E H 0.1459 1.1250 0.6555 0.097 Uiso 0.25 1 calc PR B 1
C132 C 0.0690(11) 1.1049(12) 0.6721(12) 0.097(6) Uani 0.25 1 d PDU B 1
H13F H 0.0496 1.0757 0.6749 0.116 Uiso 0.25 1 calc PR B 1
H13G H 0.0487 1.1210 0.6424 0.116 Uiso 0.25 1 calc PR B 1
C133 C 0.0698(17) 1.1337(14) 0.7188(13) 0.123(9) Uani 0.25 1 d PDU B 1
H13H H 0.0987 1.1218 0.7459 0.184 Uiso 0.25 1 calc PR B 1
H13I H 0.0322 1.1326 0.7281 0.184 Uiso 0.25 1 calc PR B 1
H13J H 0.0790 1.1651 0.7120 0.184 Uiso 0.25 1 calc PR B 1
C134 C 0.1404(3) 1.1811(2) 0.4995(3) 0.0708(18) Uani 1 1 d DU B .
C135 C 0.1315(4) 1.2141(4) 0.5414(4) 0.087(3) Uani 0.75 1 d PDU B 2
H13K H 0.1484 1.2011 0.5740 0.104 Uiso 0.75 1 calc PR B 2
H13L H 0.1506 1.2433 0.5377 0.104 Uiso 0.75 1 calc PR B 2
C136 C 0.0665(5) 1.2219(4) 0.5383(4) 0.127(3) Uani 1 1 d DU . .
C137 C 0.0581(8) 1.2471(6) 0.5860(6) 0.160(6) Uani 0.75 1 d PDU B 2
H13M H 0.0860 1.2358 0.6143 0.241 Uiso 0.75 1 calc PR B 2
H13N H 0.0194 1.2416 0.5918 0.241 Uiso 0.75 1 calc PR B 2
H13O H 0.0637 1.2796 0.5821 0.241 Uiso 0.75 1 calc PR B 2
C138 C 0.1130(13) 1.2103(11) 0.4567(9) 0.092(5) Uani 0.25 1 d PDU B 1
H13P H 0.1016 1.1927 0.4258 0.111 Uiso 0.25 1 calc PR B 1
H13Q H 0.1377 1.2359 0.4510 0.111 Uiso 0.25 1 calc PR B 1
C139 C 0.0596(15) 1.2263(15) 0.4791(8) 0.116(5) Uani 0.25 1 d PDU B 1
H13R H 0.0260 1.2083 0.4634 0.140 Uiso 0.25 1 calc PR B 1
H13S H 0.0516 1.2583 0.4698 0.140 Uiso 0.25 1 calc PR B 1
C140 C 0.0833(3) 1.0655(2) 0.3677(3) 0.0702(18) Uani 1 1 d DU . .
C141 C 0.0622(5) 1.1090(5) 0.3402(6) 0.077(3) Uani 0.50 1 d PDU B .
H14A H 0.0799 1.1119 0.3106 0.093 Uiso 0.50 1 calc PR . .
H14B H 0.0743 1.1353 0.3620 0.093 Uiso 0.50 1 calc PR . .
C142 C -0.0036(5) 1.1098(4) 0.3240(5) 0.137(3) Uani 1 1 d DU . .
C143 C -0.0327(7) 1.1146(7) 0.3664(7) 0.108(5) Uani 0.50 1 d PDU B .
H14C H -0.0383 1.0847 0.3800 0.162 Uiso 0.50 1 calc PR . .
H14D H -0.0698 1.1292 0.3556 0.162 Uiso 0.50 1 calc PR . .
H14E H -0.0092 1.1332 0.3920 0.162 Uiso 0.50 1 calc PR . .
C144 C 0.0451(6) 1.0349(5) 0.3324(6) 0.094(4) Uani 0.50 1 d PDU B .
H14F H 0.0456 1.0039 0.3460 0.112 Uiso 0.50 1 calc PR . .
H14G H 0.0576 1.0338 0.3002 0.112 Uiso 0.50 1 calc PR . .
C145 C -0.0157(7) 1.0556(6) 0.3263(9) 0.120(4) Uani 0.50 1 d PDU B .
H14H H -0.0338 1.0479 0.3548 0.145 Uiso 0.50 1 calc PR . .
H14I H -0.0405 1.0449 0.2955 0.145 Uiso 0.50 1 calc PR . .
C201 C 0.3933(7) 0.9909(5) 0.2624(6) 0.081(4) Uiso 0.50 1 d P . .
H20A H 0.4127 1.0110 0.2886 0.121 Uiso 0.50 1 calc PR . .
H20B H 0.3666 0.9713 0.2757 0.121 Uiso 0.50 1 calc PR . .
H20C H 0.3723 1.0090 0.2351 0.121 Uiso 0.50 1 calc PR . .
C202 C 0.4942(7) 0.9744(6) 0.2623(6) 0.090(5) Uiso 0.50 1 d P . .
H20D H 0.5106 0.9859 0.2346 0.135 Uiso 0.50 1 calc PR . .
H20E H 0.5147 0.9469 0.2755 0.135 Uiso 0.50 1 calc PR . .
H20F H 0.4979 0.9974 0.2883 0.135 Uiso 0.50 1 calc PR . .
O213 O 0.5202(12) 0.8134(10) 0.4951(10) 0.113(8) Uiso 0.25 1 d P . .
C214 C 0.4856(12) 0.7843(9) 0.4787(9) 0.273(11) Uiso 1 1 d . . .
O302 O 0.4865(17) 0.9186(14) 0.4040(16) 0.149(12) Uiso 0.25 1 d P K 3
O304 O 0.4603(16) 0.9092(11) 0.4243(12) 0.120(9) Uiso 0.25 1 d P L 4
O310 O 0.4247(14) 0.9238(10) 0.4053(12) 0.118(9) Uiso 0.25 1 d P M 2
C220 C 0.7289(9) 0.7482(5) 0.3494(6) 0.100(6) Uani 0.50 1 d P . .
H22A H 0.7477 0.7639 0.3795 0.150 Uiso 0.50 1 calc PR . .
H22B H 0.7391 0.7631 0.3205 0.150 Uiso 0.50 1 calc PR . .
H22C H 0.7416 0.7166 0.3507 0.150 Uiso 0.50 1 calc PR . .
O330 O 0.4109(10) 0.8614(6) 0.6722(8) 0.180(6) Uani 0.75 1 d PU N 1
O331 O 0.415(4) 0.845(2) 0.666(3) 0.184(8) Uani 0.25 1 d PU O 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Ga Ga 0.1009 1.8770
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cs Cs -0.6194 2.4797
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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
O58 Cs1 O61 106.3(11) . .
O58 Cs1 O120 101.5(12) . .
O61 Cs1 O120 17.5(10) . .
O58 Cs1 O122 43.9(11) . .
O61 Cs1 O122 88.1(11) . .
O120 Cs1 O122 74.0(12) . .
O58 Cs1 C114 82.3(8) . .
O61 Cs1 C114 163.9(8) . .
O120 Cs1 C114 148.9(10) . .
O122 Cs1 C114 89.2(7) . .
O58 Cs1 C121 102.6(8) . .
O61 Cs1 C121 126.4(9) . .
O120 Cs1 C121 143.0(10) . .
O122 Cs1 C121 141.0(7) . .
C114 Cs1 C121 62.56(13) . .
O58 Cs1 C107 127.1(8) . .
O61 Cs1 C107 102.0(8) . .
O120 Cs1 C107 92.5(9) . .
O122 Cs1 C107 94.6(7) . .
C114 Cs1 C107 62.44(13) . .
C121 Cs1 C107 94.90(13) . .
O58 Cs1 C100 164.2(8) . .
O61 Cs1 C100 81.4(8) . .
O120 Cs1 C100 89.9(9) . .
O122 Cs1 C100 151.7(7) . .
C114 Cs1 C100 93.66(13) . .
C121 Cs1 C100 62.32(13) . .
C107 Cs1 C100 62.45(13) . .
O58 Cs1 C116 81.2(8) . .
O61 Cs1 C116 139.4(9) . .
O120 Cs1 C116 156.7(10) . .
O122 Cs1 C116 119.5(7) . .
C114 Cs1 C116 54.22(12) . .
C121 Cs1 C116 21.92(13) . .
C107 Cs1 C116 104.40(13) . .
C100 Cs1 C116 84.07(13) . .
O58 Cs1 C106 105.1(8) . .
O61 Cs1 C106 110.0(9) . .
O120 Cs1 C106 95.7(10) . .
O122 Cs1 C106 74.7(7) . .
C114 Cs1 C106 54.06(13) . .
C121 Cs1 C106 104.47(13) . .
C107 Cs1 C106 22.06(12) . .
C100 Cs1 C106 84.33(12) . .
C116 Cs1 C106 105.98(13) . .
O58 Cs1 C120 110.6(8) . .
O61 Cs1 C120 104.3(9) . .
O120 Cs1 C120 121.3(10) . .
O122 Cs1 C120 154.4(7) . .
C114 Cs1 C120 84.63(12) . .
C121 Cs1 C120 22.27(12) . .
C107 Cs1 C120 104.33(13) . .
C100 Cs1 C120 53.73(13) . .
C116 Cs1 C120 39.24(12) . .
C106 Cs1 C120 119.88(13) . .
O58 Cs1 C102 139.9(8) . .
O61 Cs1 C102 80.2(8) . .
O120 Cs1 C102 72.7(9) . .
O122 Cs1 C102 98.4(7) . .
C114 Cs1 C102 84.53(13) . .
C121 Cs1 C102 104.47(13) . .
C107 Cs1 C102 22.26(12) . .
C100 Cs1 C102 54.04(13) . .
C116 Cs1 C102 119.89(13) . .
C106 Cs1 C102 39.26(12) . .
C120 Cs1 C102 105.67(13) . .
O38 Ga1 O15 94.7(2) . .
O38 Ga1 O14 91.1(2) . .
O15 Ga1 O14 86.18(16) . .
O38 Ga1 O2 90.5(2) . .
O15 Ga1 O2 174.42(19) . .
O14 Ga1 O2 95.69(17) . .
O38 Ga1 O1 92.75(19) . .
O15 Ga1 O1 91.53(16) . .
O14 Ga1 O1 175.69(18) . .
O2 Ga1 O1 86.27(16) . .
O38 Ga1 O37 176.9(2) . .
O15 Ga1 O37 88.44(18) . .
O14 Ga1 O37 88.8(2) . .
O2 Ga1 O37 86.35(19) . .
O1 Ga1 O37 87.53(17) . .
C2 O1 Ga1 109.0(3) . .
C6 C1 C2 116.7(5) . .
C6 C1 C28 122.9(5) . .
C2 C1 C28 120.2(5) . .
O3 Ga2 O25 94.85(16) . .
O3 Ga2 O26 176.94(18) . .
O25 Ga2 O26 86.78(15) . .
O3 Ga2 O2 84.91(16) . .
O25 Ga2 O2 179.24(18) . .
O26 Ga2 O2 93.48(15) . .
O3 Ga2 O39 90.50(18) . .
O25 Ga2 O39 92.56(18) . .
O26 Ga2 O39 86.84(18) . .
O2 Ga2 O39 88.16(19) . .
O3 Ga2 O40 93.47(18) . .
O25 Ga2 O40 94.20(19) . .
O26 Ga2 O40 88.99(18) . .
O2 Ga2 O40 85.1(2) . .
O39 Ga2 O40 171.85(19) . .
C3 O2 Ga1 107.6(4) . .
C3 O2 Ga2 106.5(3) . .
Ga1 O2 Ga2 141.1(2) . .
C3 C2 O1 117.6(5) . .
C3 C2 C1 119.0(5) . .
O1 C2 C1 123.4(5) . .
O27 Ga3 O13 93.47(15) . .
O27 Ga3 O14 177.4(2) . .
O13 Ga3 O14 85.21(15) . .
O27 Ga3 O26 87.45(15) . .
O13 Ga3 O26 177.09(19) . .
O14 Ga3 O26 93.98(15) . .
O27 Ga3 O41 93.39(18) . .
O13 Ga3 O41 89.75(18) . .
O14 Ga3 O41 88.8(2) . .
O26 Ga3 O41 87.43(18) . .
O27 Ga3 O42 92.31(19) . .
O13 Ga3 O42 93.10(19) . .
O14 Ga3 O42 85.6(2) . .
O26 Ga3 O42 89.62(19) . .
O41 Ga3 O42 173.5(2) . .
C4 O3 Ga2 112.3(3) . .
C2 C3 C4 123.4(5) . .
C2 C3 O2 119.5(5) . .
C4 C3 O2 117.0(5) . .
O31 Ga4 O10 93.95(16) 3_676 .
O31 Ga4 O32 86.98(16) 3_676 3_676
O10 Ga4 O32 178.38(19) . 3_676
O31 Ga4 O11 177.7(2) 3_676 .
O10 Ga4 O11 85.18(17) . .
O32 Ga4 O11 93.95(17) 3_676 .
O31 Ga4 O43 92.01(19) 3_676 .
O10 Ga4 O43 91.25(18) . .
O32 Ga4 O43 87.39(19) 3_676 .
O11 Ga4 O43 90.1(2) . .
O31 Ga4 O44 93.2(2) 3_676 .
O10 Ga4 O44 92.60(18) . .
O32 Ga4 O44 88.67(19) 3_676 .
O11 Ga4 O44 84.7(2) . .
O43 Ga4 O44 173.3(2) . .
O3 C4 C3 116.3(5) . .
O3 C4 C5 125.5(5) . .
C3 C4 C5 118.1(5) . .
O46 Ga5 O11 91.4(2) . .
O46 Ga5 O17 90.6(2) . .
O11 Ga5 O17 96.38(18) . .
O46 Ga5 O12 92.8(2) . .
O11 Ga5 O12 86.63(16) . .
O17 Ga5 O12 175.37(19) . .
O46 Ga5 O16 93.5(2) . .
O11 Ga5 O16 174.14(18) . .
O17 Ga5 O16 86.70(17) . .
O12 Ga5 O16 90.00(16) . .
O46 Ga5 O45 178.7(2) . .
O11 Ga5 O45 88.1(2) . .
O17 Ga5 O45 88.2(2) . .
O12 Ga5 O45 88.35(18) . .
O16 Ga5 O45 87.00(18) . .
C6 C5 C4 118.3(5) . .
C6 C5 C7 123.4(5) . .
C4 C5 C7 118.3(5) . .
O33 Ga6 O18 94.33(17) 3_676 .
O33 Ga6 O32 86.90(16) 3_676 3_676
O18 Ga6 O32 178.75(18) . 3_676
O33 Ga6 O17 177.2(2) 3_676 .
O18 Ga6 O17 85.16(17) . .
O32 Ga6 O17 93.62(17) 3_676 .
O33 Ga6 O47 96.20(19) 3_676 .
O18 Ga6 O47 90.99(19) . .
O32 Ga6 O47 88.6(2) 3_676 .
O17 Ga6 O47 86.6(2) . .
O33 Ga6 O48 93.00(15) 3_676 .
O18 Ga6 O48 92.33(13) . .
O32 Ga6 O48 87.84(14) 3_676 .
O17 Ga6 O48 84.27(16) . .
O47 Ga6 O48 169.96(15) . .
C5 C6 C1 124.4(5) . .
C29 C7 C8 111.4(5) . .
C29 C7 C5 115.8(6) . .
C8 C7 C5 111.6(5) . .
C13 C8 C9 116.2(6) . .
C13 C8 C7 122.0(5) . .
C9 C8 C7 121.7(6) . .
C10 C9 O4 116.3(5) . .
C10 C9 C8 120.5(6) . .
O4 C9 C8 123.1(6) . .
C23 O10 Ga4 111.1(3) . .
C9 C10 C11 122.5(6) . .
C9 C10 O5 119.9(6) . .
C11 C10 O5 117.5(7) . .
C24 O11 Ga5 108.3(4) . .
C24 O11 Ga4 106.6(4) . .
Ga5 O11 Ga4 141.0(2) . .
C10 C11 O6 120.5(6) . .
C10 C11 C12 120.7(7) . .
O6 C11 C12 118.8(6) . .
C25 O12 Ga5 108.0(3) . .
C13 C12 C11 115.3(6) . .
C13 C12 C14 123.1(5) . .
C11 C12 C14 121.6(6) . .
C49 O13 Ga3 110.9(2) . .
C8 C13 C12 124.7(5) . .
C50 O14 Ga1 107.7(2) . .
C50 O14 Ga3 107.5(2) . .
Ga1 O14 Ga3 142.3(2) . .
C12 C14 C15 112.0(5) . .
C12 C14 C36 112.5(5) . .
C15 C14 C36 114.6(5) . .
C51 O15 Ga1 109.5(3) . .
C16 C15 C20 116.5(6) . .
C16 C15 C14 121.9(5) . .
C20 C15 C14 121.6(5) . .
C56 O16 Ga5 108.3(3) . .
C17 C16 C15 121.7(6) . .
C17 C16 O7 118.6(6) . .
C15 C16 O7 119.6(6) . .
C57 O17 Ga5 107.7(3) . .
C57 O17 Ga6 107.6(3) . .
Ga5 O17 Ga6 141.7(2) . .
O8 C17 C16 120.7(5) . .
O8 C17 C18 118.5(6) . .
C16 C17 C18 120.8(6) . .
C58 O18 Ga6 111.6(3) . .
O9 C18 C19 124.3(5) . .
O9 C18 C17 116.7(5) . .
C19 C18 C17 119.0(6) . .
C20 C19 C18 118.5(5) . .
C20 C19 C21 121.4(5) . .
C18 C19 C21 120.0(5) . .
C19 C20 C15 123.4(6) . .
C40 C21 C22 114.8(5) . .
C40 C21 C19 113.8(5) . .
C22 C21 C19 111.3(4) . .
C27 C22 C23 117.9(5) . .
C27 C22 C21 123.1(5) . .
C23 C22 C21 118.9(5) . .
O10 C23 C24 117.2(5) . .
O10 C23 C22 123.8(5) . .
C24 C23 C22 119.0(6) . .
C25 C24 C23 122.3(6) . .
C25 C24 O11 119.8(5) . .
C23 C24 O11 117.8(6) . .
C96 O25 Ga2 110.0(2) . .
C24 C25 O12 117.3(5) . .
C24 C25 C26 120.9(5) . .
O12 C25 C26 121.8(5) . .
C97 O26 Ga3 105.9(2) . .
C97 O26 Ga2 105.4(2) . .
Ga3 O26 Ga2 145.4(2) . .
C27 C26 C25 115.2(5) . .
C27 C26 C28 122.8(5) . .
C25 C26 C28 121.9(5) . .
C98 O27 Ga3 109.0(2) . .
C22 C27 C26 124.3(5) . .
C44 C28 C1 114.6(5) . .
C44 C28 C26 114.3(5) . .
C1 C28 C26 109.9(4) . .
C33 C29 C30 68.4(10) . .
C33 C29 C7 115.2(8) . .
C30 C29 C7 116.8(9) . .
C29 C30 C31 119.1(15) . .
C110 O31 Ga4 109.5(3) . 3_676
C32 C31 C30 104.1(18) . .
C111 O32 Ga4 104.8(2) . 3_676
C111 O32 Ga6 106.7(2) . 3_676
Ga4 O32 Ga6 145.1(2) 3_676 3_676
C112 O33 Ga6 110.3(3) . 3_676
C29 C33 C34 118.4(14) . .
C33 C34 C35 113.5(19) . .
C14 C36 C37 113.8(6) . .
C38 C37 C36 113.9(6) . .
C39 C38 C37 115.8(8) . .
C21 C40 C41 114.5(5) . .
C42 C41 C40 113.9(6) . .
C41 C42 C43 114.7(7) . .
C45 C44 C28 117.3(5) . .
C44 C45 C46 113.9(6) . .
C47 C46 C45 114.7(6) . .
C220 O47 Ga6 128.6(6) . .
C53 C48 C49 116.1(5) . .
C53 C48 C75 124.6(5) . .
C49 C48 C75 119.3(5) . .
O13 C49 C50 117.2(5) . .
O13 C49 C48 123.4(5) . .
C50 C49 C48 119.4(5) . .
C51 C50 C49 123.0(5) . .
C51 C50 O14 119.9(5) . .
C49 C50 O14 117.1(5) . .
C50 C51 O15 116.5(5) . .
C50 C51 C52 119.6(5) . .
O15 C51 C52 123.8(5) . .
C53 C52 C51 116.8(5) . .
C53 C52 C54 123.4(5) . .
C51 C52 C54 119.8(5) . .
C52 C53 C48 125.0(6) . .
C55 C54 C52 109.4(5) . .
C55 C54 C76 114.7(6) . .
C52 C54 C76 113.5(5) . .
C56 C55 C60 115.7(6) . .
C56 C55 C54 121.4(5) . .
C60 C55 C54 122.8(5) . .
C57 C56 C55 121.1(6) . .
C57 C56 O16 116.7(5) . .
C55 C56 O16 122.2(5) . .
C56 C57 C58 123.7(6) . .
C56 C57 O17 120.6(5) . .
C58 C57 O17 115.6(5) . .
O18 C58 C57 118.0(5) . .
O18 C58 C59 125.1(5) . .
C57 C58 C59 116.9(6) . .
C60 C59 C58 118.3(6) . .
C60 C59 C61 123.7(5) . .
C58 C59 C61 118.0(6) . .
C59 C60 C55 124.3(5) . .
C80 C61 C59 115.2(6) . .
C80 C61 C62 112.0(5) . .
C59 C61 C62 110.3(5) . .
C67 C62 C63 117.2(6) . .
C67 C62 C61 122.4(6) . .
C63 C62 C61 120.3(5) . .
O19 C63 C64 115.7(5) . .
O19 C63 C62 124.0(5) . .
C64 C63 C62 120.3(6) . .
O20 C64 C63 119.1(6) . .
O20 C64 C65 120.6(5) . .
C63 C64 C65 120.3(6) . .
C66 C65 C64 121.3(6) . .
C66 C65 O21 121.2(5) . .
C64 C65 O21 117.4(5) . .
C65 C66 C67 116.7(6) . .
C65 C66 C68 121.0(6) . .
C67 C66 C68 122.3(5) . .
C62 C67 C66 124.1(6) . .
C84 C68 C66 113.5(5) . .
C84 C68 C69 111.8(5) . .
C66 C68 C69 110.9(5) . .
C74 C69 C70 117.6(6) . .
C74 C69 C68 122.4(5) . .
C70 C69 C68 120.1(6) . .
O22 C70 C71 119.2(5) . .
O22 C70 C69 120.9(5) . .
C71 C70 C69 119.8(6) . .
C70 C71 O23 120.2(6) . .
C70 C71 C72 120.6(6) . .
O23 C71 C72 119.1(6) . .
C73 C72 C71 120.1(6) . .
C73 C72 O24 124.7(5) . .
C71 C72 O24 115.2(5) . .
C72 C73 C74 117.7(6) . .
C72 C73 C75 121.0(6) . .
C74 C73 C75 121.2(5) . .
C73 C74 C69 124.1(6) . .
C91 C75 C48 115.4(5) . .
C91 C75 C73 115.6(5) . .
C48 C75 C73 109.3(4) . .
C54 C76 C77 112.1(6) . .
C78 C77 C76 115.5(7) . .
C79 C78 C77 111.3(11) . .
C61 C80 C81 112.8(7) . .
C82 C81 C80 112.3(9) . .
C83 C82 C81 115.3(11) . .
C85 C84 C88 88.7(10) . .
C85 C84 C68 115.1(8) . .
C88 C84 C68 115.2(8) . .
C84 C85 C86 116.1(15) . .
C84 C88 C89 108.1(14) . .
C90 C89 C88 107.3(17) . .
C201 O90 C202 117.8(11) . .
C75 C91 C92 114.1(6) . .
C93 C92 C91 116.8(7) . .
C92 C93 C94 112.5(10) . .
C100 C95 C96 116.7(5) . .
C100 C95 C122 124.3(5) . .
C96 C95 C122 119.0(5) . .
C100 C95 Cs1 68.3(3) . .
C96 C95 Cs1 99.7(3) . .
C122 C95 Cs1 100.6(3) . .
O25 C96 C97 117.8(5) . .
O25 C96 C95 123.1(5) . .
C97 C96 C95 119.0(5) . .
C96 C97 C98 122.6(5) . .
C96 C97 O26 118.7(4) . .
C98 C97 O26 118.7(5) . .
C97 C98 O27 117.6(5) . .
C97 C98 C99 120.1(5) . .
O27 C98 C99 122.3(4) . .
C98 C99 C100 116.7(5) . .
C98 C99 C101 119.9(5) . .
C100 C99 C101 123.4(5) . .
C98 C99 Cs1 100.8(3) . .
C100 C99 Cs1 68.6(3) . .
C101 C99 Cs1 100.2(3) . .
C95 C100 C99 124.8(5) . .
C95 C100 Cs1 91.0(3) . .
C99 C100 Cs1 90.4(3) . .
C102 C101 C123 115.1(5) . .
C102 C101 C99 110.6(4) . .
C123 C101 C99 111.9(5) . .
C103 C102 C107 117.0(5) . .
C103 C102 C101 121.9(5) . .
C107 C102 C101 121.0(5) . .
C103 C102 Cs1 81.7(3) . .
C107 C102 Cs1 75.9(3) . .
C101 C102 Cs1 109.1(3) . .
C102 C103 O28 123.0(5) . .
C102 C103 C104 121.8(5) . .
O28 C103 C104 115.2(5) . .
C102 C103 Cs1 77.0(3) . .
O28 C103 Cs1 116.0(3) . .
C104 C103 Cs1 80.6(3) . .
O29 C104 C105 119.4(5) . .
O29 C104 C103 120.9(5) . .
C105 C104 C103 119.7(5) . .
O29 C104 Cs1 113.6(3) . .
C105 C104 Cs1 78.1(3) . .
C103 C104 Cs1 77.9(3) . .
O30 C105 C104 115.3(5) . .
O30 C105 C106 123.9(5) . .
C104 C105 C106 120.7(5) . .
O30 C105 Cs1 115.2(3) . .
C104 C105 Cs1 80.6(3) . .
C106 C105 Cs1 76.1(3) . .
C107 C106 C105 117.1(5) . .
C107 C106 C108 121.0(5) . .
C105 C106 C108 121.8(5) . .
C107 C106 Cs1 76.5(3) . .
C105 C106 Cs1 82.0(3) . .
C108 C106 Cs1 108.7(3) . .
C106 C107 C102 123.6(5) . .
C106 C107 Cs1 81.5(3) . .
C102 C107 Cs1 81.9(3) . .
C127 C108 C109 114.1(5) . .
C127 C108 C106 114.8(5) . .
C109 C108 C106 110.4(4) . .
C114 C109 C110 117.0(5) . .
C114 C109 C108 122.1(5) . .
C110 C109 C108 120.9(5) . .
C114 C109 Cs1 67.9(3) . .
C110 C109 Cs1 99.1(3) . .
C108 C109 Cs1 100.6(3) . .
O31 C110 C111 117.7(5) . .
O31 C110 C109 122.8(5) . .
C111 C110 C109 119.5(5) . .
C110 C111 O32 119.4(5) . .
C110 C111 C112 123.2(6) . .
O32 C111 C112 117.4(5) . .
O33 C112 C113 124.2(5) . .
O33 C112 C111 117.4(5) . .
C113 C112 C111 118.4(5) . .
C114 C113 C112 117.9(5) . .
C114 C113 C115 123.4(5) . .
C112 C113 C115 118.6(5) . .
C114 C113 Cs1 68.5(3) . .
C112 C113 Cs1 99.8(4) . .
C115 C113 Cs1 100.7(3) . .
C113 C114 C109 124.1(6) . .
C113 C114 Cs1 90.4(3) . .
C109 C114 Cs1 90.9(3) . .
C116 C115 C134 113.5(5) . .
C116 C115 C113 109.7(4) . .
C134 C115 C113 112.4(5) . .
C121 C116 C117 117.0(5) . .
C121 C116 C115 122.4(5) . .
C117 C116 C115 120.5(5) . .
C121 C116 Cs1 76.5(3) . .
C117 C116 Cs1 81.4(3) . .
C115 C116 Cs1 109.4(3) . .
O34 C117 C118 116.4(5) . .
O34 C117 C116 123.5(5) . .
C118 C117 C116 120.1(5) . .
O34 C117 Cs1 113.4(3) . .
C118 C117 Cs1 80.9(3) . .
C116 C117 Cs1 76.6(3) . .
O35 C118 C119 120.3(5) . .
O35 C118 C117 118.9(5) . .
C119 C118 C117 120.8(5) . .
O35 C118 Cs1 114.2(3) . .
C119 C118 Cs1 78.6(3) . .
C117 C118 Cs1 77.5(3) . .
O36 C119 C120 123.3(5) . .
O36 C119 C118 116.4(5) . .
C120 C119 C118 120.3(5) . .
O36 C119 Cs1 115.5(3) . .
C120 C119 Cs1 76.8(3) . .
C118 C119 Cs1 80.0(3) . .
C119 C120 C121 117.4(5) . .
C119 C120 C122 120.6(5) . .
C121 C120 C122 121.9(5) . .
C119 C120 Cs1 81.7(3) . .
C121 C120 Cs1 75.4(3) . .
C122 C120 Cs1 109.9(3) . .
C116 C121 C120 124.2(5) . .
C116 C121 Cs1 81.6(3) . .
C120 C121 Cs1 82.4(3) . .
C120 C122 C140 114.2(5) . .
C120 C122 C95 109.6(5) . .
C140 C122 C95 112.4(5) . .
C101 C123 C124 109.8(5) . .
C125 C124 C123 108.8(7) . .
C126 C125 C124 118.0(10) . .
C108 C127 C128 112.2(8) . .
C108 C127 C131 113.8(11) . .
C128 C127 C131 100.1(13) . .
C129 C128 C127 116.0(11) . .
C128 C129 C130 107.5(13) . .
C132 C131 C127 116.0(19) . .
C131 C132 C133 106(2) . .
C138 C134 C115 114.7(13) . .
C138 C134 C135 97.0(13) . .
C115 C134 C135 110.5(6) . .
C136 C135 C134 109.2(8) . .
C135 C136 C137 108.2(10) . .
C135 C136 C139 88.6(13) . .
C137 C136 C139 144.3(17) . .
C134 C138 C139 97.3(18) . .
C138 C139 C136 116(2) . .
C144 C140 C141 94.7(10) . .
C144 C140 C122 109.1(8) . .
C141 C140 C122 115.3(7) . .
C140 C141 C142 112.1(10) . .
C143 C142 C141 112.0(12) . .
C143 C142 C145 87.2(13) . .
C141 C142 C145 98.7(10) . .
C140 C144 C145 105.9(12) . .
C144 C145 C142 102.8(13) . .
O213 C214 O89 153(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O58 3.245(19) .
Cs1 O61 3.257(19) .
Cs1 O120 3.336(19) .
Cs1 O122 3.350(19) .
Cs1 C114 3.569(5) .
Cs1 C121 3.582(5) .
Cs1 C107 3.602(5) .
Cs1 C100 3.606(5) .
Cs1 C116 3.644(5) .
Cs1 C106 3.664(5) .
Cs1 C120 3.670(5) .
Cs1 C102 3.677(5) .
Ga1 O38 1.932(5) .
Ga1 O15 1.960(4) .
Ga1 O14 1.963(4) .
Ga1 O2 1.964(4) .
Ga1 O1 1.976(4) .
Ga1 O37 2.016(5) .
O1 C2 1.378(7) .
C1 C6 1.396(8) .
C1 C2 1.420(7) .
C1 C28 1.521(8) .
Ga2 O3 1.893(4) .
Ga2 O25 1.897(4) .
Ga2 O26 1.991(4) .
Ga2 O2 2.003(4) .
Ga2 O39 2.025(5) .
Ga2 O40 2.028(5) .
O2 C3 1.398(6) .
C2 C3 1.366(8) .
Ga3 O27 1.898(3) .
Ga3 O13 1.906(4) .
Ga3 O14 1.975(4) .
Ga3 O26 1.977(4) .
Ga3 O41 2.047(5) .
Ga3 O42 2.077(5) .
O3 C4 1.353(7) .
C3 C4 1.396(8) .
Ga4 O31 1.903(4) 3_676
Ga4 O10 1.905(4) .
Ga4 O32 1.984(4) 3_676
Ga4 O11 2.001(4) .
Ga4 O43 2.012(5) .
Ga4 O44 2.036(5) .
O4 C9 1.383(7) .
C4 C5 1.402(8) .
Ga5 O46 1.929(5) .
Ga5 O11 1.948(4) .
Ga5 O17 1.955(4) .
Ga5 O12 1.984(4) .
Ga5 O16 1.991(4) .
Ga5 O45 2.016(5) .
O5 C10 1.407(7) .
C5 C6 1.370(8) .
C5 C7 1.522(8) .
Ga6 O33 1.901(4) 3_676
Ga6 O18 1.902(4) .
Ga6 O32 1.989(4) 3_676
Ga6 O17 1.999(4) .
Ga6 O47 2.017(5) .
Ga6 O48 2.065(5) .
O6 C11 1.391(8) .
O7 C16 1.390(7) .
C7 C29 1.506(9) .
C7 C8 1.509(9) .
O8 C17 1.377(7) .
C8 C13 1.394(8) .
C8 C9 1.399(8) .
O9 C18 1.354(7) .
C9 C10 1.358(10) .
O10 C23 1.359(7) .
C10 C11 1.363(10) .
O11 C24 1.389(7) .
C11 C12 1.407(8) .
O12 C25 1.400(7) .
C12 C13 1.403(8) .
C12 C14 1.508(8) .
O13 C49 1.363(6) .
O14 C50 1.390(6) .
C14 C15 1.512(8) .
C14 C36 1.523(8) .
O15 C51 1.387(5) .
C15 C16 1.384(9) .
C15 C20 1.418(8) .
O16 C56 1.419(6) .
C16 C17 1.379(9) .
O17 C57 1.411(6) .
C17 C18 1.414(8) .
O18 C58 1.353(6) .
C18 C19 1.398(8) .
O19 C63 1.381(6) .
C19 C20 1.383(8) .
C19 C21 1.532(7) .
O20 C64 1.369(6) .
O21 C65 1.404(6) .
C21 C40 1.484(7) .
C21 C22 1.526(7) .
O22 C70 1.376(6) .
C22 C27 1.372(8) .
C22 C23 1.409(8) .
O23 C71 1.387(6) .
C23 C24 1.377(8) .
O24 C72 1.400(7) .
C24 C25 1.366(9) .
O25 C96 1.362(5) .
C25 C26 1.414(8) .
O26 C97 1.391(5) .
C26 C27 1.414(8) .
C26 C28 1.525(8) .
O27 C98 1.383(6) .
O28 C103 1.398(6) .
C28 C44 1.513(8) .
O29 C104 1.372(6) .
C29 C33 1.465(14) .
C29 C30 1.471(14) .
O30 C105 1.369(6) .
C30 C31 1.521(17) .
O31 C110 1.357(6) .
O31 Ga4 1.903(4) 3_676
C31 C32 1.518(17) .
O32 C111 1.397(6) .
O32 Ga4 1.985(4) 3_676
O32 Ga6 1.989(4) 3_676
O33 C112 1.372(6) .
O33 Ga6 1.901(4) 3_676
C33 C34 1.510(16) .
O34 C117 1.361(6) .
C34 C35 1.519(17) .
O35 C118 1.383(6) .
O36 C119 1.374(6) .
C36 C37 1.538(8) .
C37 C38 1.497(9) .
C38 C39 1.449(10) .
C40 C41 1.548(8) .
C41 C42 1.481(9) .
C42 C43 1.484(9) .
C44 C45 1.497(9) .
C45 C46 1.515(10) .
C46 C47 1.512(9) .
O47 C220 1.43(2) .
C48 C53 1.401(8) .
C48 C49 1.414(8) .
C48 C75 1.528(8) .
C49 C50 1.371(8) .
C50 C51 1.365(8) .
C51 C52 1.414(8) .
C52 C53 1.369(8) .
C52 C54 1.516(8) .
C54 C55 1.514(9) .
C54 C76 1.539(8) .
C55 C56 1.390(8) .
C55 C60 1.394(8) .
C56 C57 1.351(9) .
C57 C58 1.394(9) .
C58 C59 1.404(8) .
C59 C60 1.393(9) .
C59 C61 1.534(8) .
C61 C80 1.508(9) .
C61 C62 1.540(8) .
C62 C67 1.382(8) .
C62 C63 1.387(8) .
C63 C64 1.381(9) .
C64 C65 1.385(9) .
C65 C66 1.373(9) .
C66 C67 1.385(8) .
C66 C68 1.524(8) .
C68 C84 1.517(9) .
C68 C69 1.552(9) .
C69 C74 1.375(8) .
C69 C70 1.381(8) .
C70 C71 1.377(9) .
C71 C72 1.397(9) .
C72 C73 1.365(8) .
C73 C74 1.370(8) .
C73 C75 1.547(8) .
C75 C91 1.480(9) .
C76 C77 1.566(10) .
C77 C78 1.465(11) .
C78 C79 1.433(16) .
C80 C81 1.555(11) .
C81 C82 1.527(13) .
C82 C83 1.487(14) .
C84 C85 1.479(13) .
C84 C88 1.480(14) .
C85 C86 1.552(18) .
C88 C89 1.552(16) .
O89 C214 1.32(3) .
C89 C90 1.474(17) .
O90 C201 1.414(16) .
O90 C202 1.453(17) .
C91 C92 1.550(9) .
C92 C93 1.458(11) .
C93 C94 1.475(15) .
C95 C100 1.367(7) .
C95 C96 1.424(8) .
C95 C122 1.543(8) .
C96 C97 1.368(8) .
C97 C98 1.371(7) .
C98 C99 1.389(8) .
C99 C100 1.394(8) .
C99 C101 1.534(7) .
C101 C102 1.515(8) .
C101 C123 1.527(9) .
C102 C103 1.372(8) .
C102 C107 1.407(8) .
C103 C104 1.400(8) .
C104 C105 1.389(8) .
C105 C106 1.407(8) .
C106 C107 1.391(8) .
C106 C108 1.524(8) .
C108 C127 1.494(9) .
C108 C109 1.523(8) .
C109 C114 1.398(8) .
C109 C110 1.404(8) .
C110 C111 1.359(8) .
C111 C112 1.402(8) .
C112 C113 1.396(8) .
C113 C114 1.380(8) .
C113 C115 1.547(8) .
C115 C116 1.525(8) .
C115 C134 1.531(9) .
C116 C121 1.375(8) .
C116 C117 1.404(8) .
C117 C118 1.401(8) .
C118 C119 1.388(8) .
C119 C120 1.384(8) .
C120 C121 1.403(8) .
C120 C122 1.529(8) .
C122 C140 1.532(9) .
C123 C124 1.556(10) .
C124 C125 1.520(13) .
C125 C126 1.445(13) .
C127 C128 1.549(12) .
C127 C131 1.555(17) .
C128 C129 1.547(14) .
C129 C130 1.549(15) .
C131 C132 1.522(19) .
C132 C133 1.538(10) .
C134 C138 1.505(18) .
C134 C135 1.555(10) .
C135 C136 1.553(12) .
C136 C137 1.556(13) .
C136 C139 1.613(18) .
C138 C139 1.587(19) .
C140 C144 1.502(14) .
C140 C141 1.529(13) .
C141 C142 1.548(13) .
C142 C143 1.475(14) .
C142 C145 1.630(16) .
C144 C145 1.552(16) .
O213 C214 1.22(3) .
