#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/89/4108906.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_4108906
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            'C149.25 H217.75 Ag0.5 Ga6 N3.75 O59'
_chemical_formula_weight         3480.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.92(3)
_cell_angle_beta                 106.34(3)
_cell_angle_gamma                107.66(3)
_cell_formula_units_Z            2
_cell_length_a                   21.960(4)
_cell_length_b                   22.811(5)
_cell_length_c                   24.091(5)
_cell_measurement_temperature    173(2)
_cell_volume                     9657(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
 XSeed (Barbour, 2001)
;
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0637
_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       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68759
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.7027
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       Block
_exptl_crystal_F_000             3642
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.219
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2229
_refine_ls_number_reflns         41525
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1955P)²+9.1207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2943
_reflns_number_gt                26683
_reflns_number_total             41525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807983t_si_003.cif
_cod_data_source_block           GaPgC4Ag
_cod_original_cell_volume        9657(3)
_cod_original_formula_sum        'C149.25 H217.75 Ag0.50 Ga6 N3.75 O59'
_cod_database_code               4108906
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.35105(3) 0.47670(3) 0.15939(3) 0.03392(14) Uani 1 1 d . . .
O1 O 0.2634(2) 0.43670(18) 0.1627(2) 0.0379(8) Uani 1 1 d . . .
C1 C 0.1793(3) 0.3218(3) 0.1349(2) 0.0317(11) Uani 1 1 d . . .
Ga2 Ga 0.53245(3) 0.51419(3) 0.16983(3) 0.03193(14) Uani 1 1 d . . .
O2 O 0.36201(19) 0.39243(18) 0.1541(2) 0.0367(8) Uani 1 1 d . . .
C2 C 0.2453(3) 0.3683(3) 0.1468(3) 0.0334(11) Uani 1 1 d . . .
Ga3 Ga 0.41149(3) 0.33448(3) 0.12813(3) 0.03157(13) Uani 1 1 d . . .
O3 O 0.33888(18) 0.26084(18) 0.12528(18) 0.0334(8) Uani 1 1 d . . .
C3 C 0.2966(3) 0.3456(3) 0.1429(3) 0.0314(11) Uani 1 1 d . . .
Ga4 Ga 0.86325(3) 0.66799(3) 0.48000(3) 0.03649(15) Uani 1 1 d . . .
O4 O 0.34932(19) 0.1961(2) 0.1986(2) 0.0413(9) Uani 1 1 d . . .
H500 H 0.3424 0.2157 0.1755 0.050 Uiso 1 1 calc R . .
C4 C 0.2843(3) 0.2768(2) 0.1280(2) 0.0297(10) Uani 1 1 d . . .
Ga5 Ga 0.75570(3) 0.67845(3) 0.33656(3) 0.03522(14) Uani 1 1 d . . .
O5 O 0.3735(2) 0.1941(3) 0.3115(2) 0.0536(11) Uani 1 1 d . . .
H501 H 0.3742 0.1901 0.3449 0.064 Uiso 1 1 calc R . .
C5 C 0.2186(3) 0.2293(2) 0.1158(2) 0.0301(10) Uani 1 1 d . . .
Ga6 Ga 0.80344(3) 0.81041(3) 0.50849(3) 0.03520(14) Uani 1 1 d . . .
O6 O 0.2694(2) 0.1445(2) 0.34388(19) 0.0443(9) Uani 1 1 d . . .
H502 H 0.2332 0.1286 0.3497 0.053 Uiso 1 1 calc R . .
C6 C 0.1681(3) 0.2535(3) 0.1204(2) 0.0316(10) Uani 1 1 d . . .
H6 H 0.1234 0.2216 0.1131 0.038 Uiso 1 1 calc R . .
Ag7 Ag 0.52494(5) 0.79047(4) 0.33795(4) 0.0426(2) Uani 0.50 1 d P . .
O7 O 0.1752(2) 0.14880(19) 0.40013(17) 0.0368(8) Uani 1 1 d . . .
N7 N 0.5388(4) 0.6821(4) 0.3702(4) 0.0254(16) Uani 0.50 1 d P . .
C7 C 0.2063(3) 0.1547(2) 0.1012(2) 0.0309(10) Uani 1 1 d . . .
H7 H 0.2436 0.1473 0.0876 0.037 Uiso 1 1 calc R . .
O8 O 0.1643(2) 0.2580(2) 0.48015(18) 0.0436(10) Uani 1 1 d . . .
C8 C 0.2202(3) 0.1489(2) 0.1645(2) 0.0296(10) Uani 1 1 d . . .
O9 O 0.0992(2) 0.3246(2) 0.43520(18) 0.0403(9) Uani 1 1 d . . .
C9 C 0.2901(3) 0.1716(3) 0.2091(3) 0.0321(11) Uani 1 1 d . . .
O10 O 0.1446(2) 0.4261(2) 0.40162(19) 0.0486(10) Uani 1 1 d . . .
H503 H 0.1316 0.3918 0.4086 0.058 Uiso 1 1 calc R . .
C10 C 0.3042(3) 0.1700(3) 0.2679(3) 0.0369(12) Uani 1 1 d . . .
O11 O 0.2342(2) 0.5142(2) 0.3794(2) 0.0537(11) Uani 1 1 d . . .
H504 H 0.2649 0.5086 0.4041 0.064 Uiso 1 1 calc R . .
N11 N 0.1871(10) -0.0097(11) -0.1302(8) 0.133(7) Uani 0.50 1 d PDU . .
C11 C 0.2491(3) 0.1443(3) 0.2842(2) 0.0331(11) Uani 1 1 d . . .
O12 O 0.2260(2) 0.4854(2) 0.2607(2) 0.0464(10) Uani 1 1 d . . .
H505 H 0.2366 0.4677 0.2300 0.056 Uiso 1 1 calc R . .
C12 C 0.1784(3) 0.1199(2) 0.2404(2) 0.0289(10) Uani 1 1 d . . .
O13 O 0.45747(19) 0.27923(18) 0.09918(19) 0.0366(8) Uani 1 1 d . . .
C13 C 0.1667(3) 0.1248(2) 0.1820(2) 0.0297(10) Uani 1 1 d . . .
H13 H 0.1194 0.1105 0.1529 0.036 Uiso 1 1 calc R . .
O14 O 0.48944(19) 0.41227(18) 0.1322(2) 0.0377(8) Uani 1 1 d . . .
C14 C 0.1185(3) 0.0926(3) 0.2574(3) 0.0344(11) Uani 1 1 d . . .
H14 H 0.1338 0.0703 0.2841 0.041 Uiso 1 1 calc R . .
O15 O 0.61997(19) 0.50823(18) 0.17013(18) 0.0346(8) Uani 1 1 d . . .
C15 C 0.1108(3) 0.1541(3) 0.3030(2) 0.0327(11) Uani 1 1 d . . .
O16 O 0.7380(2) 0.59521(19) 0.25888(17) 0.0373(8) Uani 1 1 d . . .
C16 C 0.1400(3) 0.1776(3) 0.3714(3) 0.0346(11) Uani 1 1 d . . .
O17 O 0.8186(2) 0.6545(2) 0.38928(19) 0.0465(10) Uani 1 1 d . . .
C17 C 0.1341(3) 0.2346(3) 0.4125(2) 0.0370(12) Uani 1 1 d . . .
O18 O 0.8935(2) 0.6001(2) 0.44125(18) 0.0389(9) Uani 1 1 d . . .
C18 C 0.1002(3) 0.2687(3) 0.3891(3) 0.0354(11) Uani 1 1 d . . .
O19 O 0.8950(2) 0.5141(2) 0.4886(2) 0.0493(10) Uani 1 1 d . . .
H506 H 0.8899 0.5431 0.4762 0.059 Uiso 1 1 calc R . .
C19 C 0.0699(3) 0.2456(3) 0.3210(3) 0.0331(11) Uani 1 1 d . . .
O20 O 0.8054(3) 0.4274(2) 0.5098(2) 0.0749(17) Uani 1 1 d . . .
H507 H 0.7763 0.3948 0.5111 0.090 Uiso 1 1 calc R . .
C20 C 0.0765(3) 0.1889(3) 0.2803(2) 0.0316(11) Uani 1 1 d . . .
H20 H 0.0563 0.1730 0.2341 0.038 Uiso 1 1 calc R . .
O21 O 0.7189(3) 0.2900(2) 0.4171(2) 0.0595(12) Uani 1 1 d . . .
H508 H 0.6765 0.2735 0.3899 0.071 Uiso 1 1 calc R . .
C21 C 0.0332(3) 0.2836(3) 0.2950(3) 0.0325(11) Uani 1 1 d . . .
H21 H 0.0231 0.3115 0.3307 0.039 Uiso 1 1 calc R . .
O22 O 0.5944(2) 0.1858(2) 0.3138(2) 0.0491(10) Uani 1 1 d . . .
H509 H 0.5553 0.1730 0.3158 0.059 Uiso 1 1 calc R . .
C22 C 0.0836(3) 0.3361(3) 0.2841(3) 0.0323(11) Uani 1 1 d . . .
O23 O 0.4639(2) 0.1602(3) 0.2325(2) 0.0514(11) Uani 1 1 d . . .
H510 H 0.4277 0.1571 0.2055 0.062 Uiso 1 1 calc R . .
C23 C 0.1359(3) 0.4020(3) 0.3371(3) 0.0369(12) Uani 1 1 d . . .
O24 O 0.44108(19) 0.1733(2) 0.1230(2) 0.0406(9) Uani 1 1 d . . .
H511 H 0.4396 0.2107 0.1261 0.049 Uiso 1 1 calc R . .
C24 C 0.1829(3) 0.4501(3) 0.3273(3) 0.0405(13) Uani 1 1 d . . .
O25 O 0.57588(19) 0.61495(18) 0.19623(18) 0.0356(8) Uani 1 1 d . . .
C25 C 0.1781(3) 0.4326(3) 0.2637(3) 0.0363(12) Uani 1 1 d . . .
O26 O 0.4447(2) 0.52180(18) 0.1602(2) 0.0400(9) Uani 1 1 d . . .
C26 C 0.1269(3) 0.3676(3) 0.2101(3) 0.0310(10) Uani 1 1 d . . .
O27 O 0.3394(2) 0.55481(18) 0.1566(2) 0.0386(8) Uani 1 1 d . . .
C27 C 0.0818(3) 0.3207(3) 0.2215(2) 0.0318(11) Uani 1 1 d . . .
H27 H 0.0479 0.2757 0.1852 0.038 Uiso 1 1 calc R . .
O28 O 0.2631(2) 0.59485(19) 0.2131(2) 0.0441(9) Uani 1 1 d . . .
H512 H 0.2855 0.5774 0.1950 0.053 Uiso 1 1 calc R . .
C28 C 0.1243(3) 0.3481(3) 0.1414(3) 0.0351(11) Uani 1 1 d . . .
H28 H 0.1402 0.3931 0.1396 0.042 Uiso 1 1 calc R . .
O29 O 0.2671(2) 0.6332(2) 0.3331(2) 0.0546(11) Uani 1 1 d . . .
H513 H 0.2729 0.6518 0.3724 0.066 Uiso 1 1 calc R . .
C29 C 0.1348(3) 0.0984(3) 0.0428(3) 0.0359(11) Uani 1 1 d . . .
H29A H 0.0963 0.1035 0.0546 0.043 Uiso 1 1 calc R . .
H29B H 0.1303 0.1067 0.0045 0.043 Uiso 1 1 calc R . .
O30 O 0.3468(2) 0.7666(2) 0.4335(2) 0.0528(11) Uani 1 1 d . . .
H514 H 0.3881 0.7879 0.4643 0.063 Uiso 1 1 calc R . .
C30 C 0.1247(3) 0.0243(3) 0.0225(3) 0.0420(13) Uani 1 1 d . . .
H30A H 0.1188 0.0124 0.0569 0.050 Uiso 1 1 calc R . .
H30B H 0.1680 0.0216 0.0197 0.050 Uiso 1 1 calc R . .
O31 O 0.4781(2) 0.8557(2) 0.5323(2) 0.0490(10) Uani 1 1 d . . .
H515 H 0.4956 0.8506 0.5651 0.059 Uiso 1 1 calc R . .
C31 C 0.0610(3) -0.0295(3) -0.0433(3) 0.0502(15) Uani 1 1 d . . .
H31A H 0.0193 -0.0215 -0.0429 0.060 Uiso 1 1 calc R . .
H31B H 0.0705 -0.0219 -0.0786 0.060 Uiso 1 1 calc R . .
O32 O 0.6101(2) 0.8729(2) 0.5974(2) 0.0514(11) Uani 1 1 d . . .
H516 H 0.6128 0.8347 0.5851 0.062 Uiso 1 1 calc R . .
C32 C 0.0428(4) -0.1048(3) -0.0602(4) 0.071(2) Uani 1 1 d . . .
H32A H 0.0843 -0.1130 -0.0591 0.106 Uiso 1 1 calc R . .
H32B H 0.0033 -0.1361 -0.1045 0.106 Uiso 1 1 calc R . .
H32C H 0.0288 -0.1143 -0.0279 0.106 Uiso 1 1 calc R . .
O33 O 0.7159(2) 0.9226(2) 0.5693(2) 0.0453(9) Uani 1 1 d . . .
H517 H 0.7282 0.8948 0.5470 0.054 Uiso 1 1 calc R . .
C33 C 0.0482(3) 0.0356(3) 0.1985(3) 0.0459(14) Uani 1 1 d . A .
H33A H 0.0304 0.0561 0.1714 0.055 Uiso 1 1 calc R . .
H33B H 0.0132 0.0204 0.2149 0.055 Uiso 1 1 calc R . .
O34 O 0.7758(2) 0.87758(19) 0.49604(18) 0.0380(8) Uani 1 1 d . . .
C34 C 0.0529(4) -0.0290(4) 0.1543(4) 0.071(2) Uani 1 1 d . . .
O35 O 0.7760(2) 0.76605(19) 0.41099(18) 0.0373(8) Uani 1 1 d . . .
C35 C -0.013(2) -0.0878(15) 0.1158(18) 0.083(11) Uani 0.25 1 d P A 2
H35A H -0.0353 -0.0930 0.1452 0.100 Uiso 0.25 1 calc PR A 2
H35B H -0.0430 -0.0782 0.0844 0.100 Uiso 0.25 1 calc PR A 2
O36 O 0.6952(2) 0.70230(17) 0.27972(17) 0.0349(8) Uani 1 1 d . . .
C36 C -0.015(3) -0.148(2) 0.0816(19) 0.16(3) Uani 0.25 1 d P A 2
H36A H 0.0200 -0.1413 0.0639 0.246 Uiso 0.25 1 calc PR A 2
H36B H -0.0626 -0.1803 0.0451 0.246 Uiso 0.25 1 calc PR A 2
H36C H -0.0040 -0.1688 0.1103 0.246 Uiso 0.25 1 calc PR A 2
O37 O 0.4066(3) 0.5273(2) 0.2597(2) 0.0564(11) Uani 1 1 d . . .
C37 C 0.0777(8) -0.0663(7) 0.1847(6) 0.132(5) Uani 1 1 d . A 1
H37A H 0.0483 -0.0794 0.2068 0.159 Uiso 1 1 calc R A 1
H37B H 0.1274 -0.0349 0.2189 0.159 Uiso 1 1 calc R A 1
O38 O 0.3042(2) 0.4219(2) 0.0575(2) 0.0487(10) Uani 1 1 d . . .
C38 C 0.0745(11) -0.1363(8) 0.1321(9) 0.187(8) Uani 1 1 d . A 1
H38A H 0.0306 -0.1597 0.0912 0.280 Uiso 1 1 calc R A 1
H38B H 0.0752 -0.1681 0.1506 0.280 Uiso 1 1 calc R A 1
H38C H 0.1156 -0.1236 0.1224 0.280 Uiso 1 1 calc R A 1
O39 O 0.5561(2) 0.5289(2) 0.2588(2) 0.0511(10) Uani 1 1 d . . .
C39 C -0.0389(3) 0.2327(3) 0.2340(3) 0.0387(12) Uani 1 1 d . . .
H39A H -0.0306 0.2070 0.1963 0.046 Uiso 1 1 calc R . .
H39B H -0.0672 0.1978 0.2434 0.046 Uiso 1 1 calc R . .
O40 O 0.5085(2) 0.5019(2) 0.07676(19) 0.0453(9) Uani 1 1 d . . .
C40 C -0.0811(3) 0.2696(3) 0.2147(3) 0.0417(13) Uani 1 1 d . . .
H40A H -0.0492 0.3111 0.2148 0.050 Uiso 1 1 calc R . .
H40B H -0.0978 0.2869 0.2485 0.050 Uiso 1 1 calc R . .
O41 O 0.4753(2) 0.3766(2) 0.2260(2) 0.0546(11) Uani 1 1 d . . .
C41 C -0.1452(3) 0.2237(4) 0.1470(3) 0.0581(17) Uani 1 1 d . . .
H41A H -0.1285 0.2065 0.1132 0.070 Uiso 1 1 calc R . .
H41B H -0.1771 0.1821 0.1468 0.070 Uiso 1 1 calc R . .
O42 O 0.3517(2) 0.3092(2) 0.0332(2) 0.0465(10) Uani 1 1 d . . .
C42 C -0.1873(4) 0.2608(5) 0.1280(4) 0.072(2) Uani 1 1 d . . .
H42A H -0.2012 0.2809 0.1627 0.107 Uiso 1 1 calc R . .
H42B H -0.2300 0.2270 0.0863 0.107 Uiso 1 1 calc R . .
H42C H -0.1580 0.2984 0.1226 0.107 Uiso 1 1 calc R . .
O43 O 0.7646(3) 0.5947(3) 0.4543(3) 0.0713(15) Uani 1 1 d . . .
C43 C 0.0499(3) 0.2994(3) 0.0843(3) 0.0438(13) Uani 1 1 d . . .
H43A H 0.0533 0.2883 0.0420 0.053 Uiso 1 1 calc R . .
H43B H 0.0310 0.2547 0.0855 0.053 Uiso 1 1 calc R . .
O44 O 0.9527(2) 0.7466(2) 0.4990(2) 0.0576(12) Uani 1 1 d . . .
C44 C -0.0019(4) 0.3311(4) 0.0869(4) 0.0599(18) Uani 1 1 d . . .
H44A H -0.0113 0.3346 0.1255 0.072 Uiso 1 1 calc R . .
H44B H 0.0211 0.3794 0.0939 0.072 Uiso 1 1 calc R . .
O45 O 0.6773(2) 0.6248(2) 0.3500(2) 0.0466(10) Uani 1 1 d . . .
C45 C -0.0724(4) 0.2903(5) 0.0257(4) 0.085(3) Uani 1 1 d . . .
H45A H -0.0902 0.2395 0.0115 0.102 Uiso 1 1 calc R . .
H45B H -0.1076 0.3049 0.0364 0.102 Uiso 1 1 calc R . .
O46 O 0.8366(2) 0.7340(2) 0.3250(2) 0.0482(10) Uani 1 1 d . . .
C46 C -0.0651(6) 0.3027(8) -0.0303(5) 0.126(5) Uani 1 1 d . . .
H46A H -0.0425 0.3533 -0.0148 0.189 Uiso 1 1 calc R . .
H46B H -0.1123 0.2808 -0.0670 0.189 Uiso 1 1 calc R . .
H46C H -0.0359 0.2819 -0.0453 0.189 Uiso 1 1 calc R . .
O47 O 0.7014(2) 0.7398(2) 0.4810(2) 0.0502(10) Uani 1 1 d . . .
C47 C 0.5742(3) 0.2963(3) 0.1048(2) 0.0330(11) Uani 1 1 d . . .
O48 O 0.9048(2) 0.8686(3) 0.5257(2) 0.0594(12) Uani 1 1 d . . .
C48 C 0.5230(3) 0.3199(3) 0.1098(2) 0.0308(10) Uani 1 1 d . . .
O49 O 0.4880(6) 0.1424(9) 0.3483(7) 0.073(4) Uani 0.50 1 d P B 2
N49 N 0.3233(11) 0.5053(10) -0.0002(11) 0.157(8) Uiso 0.75 1 d PD C 1
C49 C 0.5416(3) 0.3912(3) 0.1296(3) 0.0351(11) Uani 1 1 d . . .
O50 O 0.5092(7) 0.1916(8) 0.3762(7) 0.074(4) Uani 0.50 1 d P D 1
C50 C 0.6087(3) 0.4389(2) 0.1473(2) 0.0302(10) Uani 1 1 d . . .
O51 O 0.2872(15) 0.669(2) 0.4636(18) 0.103(8) Uani 0.50 1 d PU E 2
C51 C 0.6613(3) 0.4175(3) 0.1421(2) 0.0306(10) Uani 1 1 d . . .
O52 O 0.3113(13) 0.668(2) 0.4766(17) 0.081(6) Uani 0.50 1 d PU F 1
C52 C 0.6410(3) 0.3452(3) 0.1199(2) 0.0323(11) Uani 1 1 d . . .
H52 H 0.6751 0.3289 0.1149 0.039 Uiso 1 1 calc R . .
O53 O 0.4233(18) 0.6789(18) 0.5374(17) 0.118(10) Uiso 0.25 1 d P . .
C53 C 0.7356(3) 0.4701(3) 0.1613(2) 0.0326(11) Uani 1 1 d . . .
H53 H 0.7305 0.5079 0.1516 0.039 Uiso 1 1 calc R . .
O54 O 0.4647(15) 0.6900(15) 0.4692(14) 0.098(8) Uiso 0.25 1 d P . .
C54 C 0.7800(3) 0.5048(3) 0.2358(3) 0.0334(11) Uani 1 1 d . . .
O55 O 0.3607(8) 0.5037(8) 0.3434(7) 0.099(4) Uiso 0.50 1 d P . .
N55 N 0.2352(10) -0.0741(11) 0.0304(9) 0.103(6) Uani 0.50 1 d PD . .
C55 C 0.7789(3) 0.5641(3) 0.2787(3) 0.0352(11) Uani 1 1 d . . .
O56 O 0.4838(4) 0.6701(4) 0.3265(4) 0.0397(17) Uani 0.50 1 d P . .
C56 C 0.8193(3) 0.5951(3) 0.3463(3) 0.0369(12) Uani 1 1 d . . .
O57 O 0.5878(4) 0.7455(4) 0.4054(4) 0.045(2) Uani 0.50 1 d P . .
C57 C 0.8594(3) 0.5672(3) 0.3738(3) 0.0355(11) Uani 1 1 d . . .
O58 O 0.5473(4) 0.6349(4) 0.3792(4) 0.044(2) Uani 0.50 1 d P . .
C58 C 0.8610(3) 0.5074(3) 0.3322(3) 0.0338(11) Uani 1 1 d . . .
O59 O 0.9558(8) 0.6661(8) 0.2948(8) 0.106(4) Uiso 0.50 1 d PD . .
C59 C 0.8213(3) 0.4787(3) 0.2635(3) 0.0351(11) Uani 1 1 d . . .
H59 H 0.8232 0.4388 0.2346 0.042 Uiso 1 1 calc R . .
O60 O 0.7147(14) 0.5516(14) 0.5236(13) 0.091(7) Uiso 0.25 1 d P G 1
C60 C 0.9024(3) 0.4744(3) 0.3612(3) 0.0359(11) Uani 1 1 d . . .
H60 H 0.9414 0.5132 0.4052 0.043 Uiso 1 1 calc R . .
C61 C 0.8543(3) 0.4223(3) 0.3750(3) 0.0343(11) Uani 1 1 d . . .
O62 O 0.8213(9) 0.7414(9) 0.2154(8) 0.107(5) Uiso 0.50 1 d P H 1
C62 C 0.8522(3) 0.4464(3) 0.4361(3) 0.0417(13) Uani 1 1 d . . .
O63 O 0.8224(7) 0.7064(8) 0.2057(7) 0.086(4) Uiso 0.50 1 d P I 2
C63 C 0.8068(4) 0.4020(3) 0.4487(3) 0.0523(16) Uani 1 1 d . . .
O64 O 1.0044(12) 0.9609(12) 0.6467(11) 0.075(6) Uiso 0.25 1 d P J 2
C64 C 0.7632(4) 0.3320(3) 0.4017(3) 0.0457(14) Uani 1 1 d . . .
O65 O 1.0290(13) 0.8796(13) 0.5991(13) 0.084(7) Uiso 0.25 1 d P . .
C65 C 0.7645(3) 0.3058(3) 0.3409(3) 0.0384(12) Uani 1 1 d . . .
O66 O 1.0661(12) 0.9149(12) 0.7157(12) 0.077(6) Uiso 0.25 1 d P . .
C66 C 0.8098(3) 0.3523(3) 0.3287(3) 0.0351(11) Uani 1 1 d . . .
H66 H 0.8101 0.3352 0.2866 0.042 Uiso 1 1 calc R . .
O67 O 1.0495(6) 0.7206(7) 0.4647(6) 0.084(3) Uiso 0.50 1 d PD . .
C67 C 0.7170(3) 0.2272(3) 0.2895(3) 0.0394(12) Uani 1 1 d . . .
H67 H 0.7079 0.2023 0.3152 0.047 Uiso 1 1 calc R . .
O68 O 0.2459(5) 0.1862(5) -0.0578(5) 0.067(3) Uani 0.50 1 d P . .
C68 C 0.6439(3) 0.2143(3) 0.2440(3) 0.0359(11) Uani 1 1 d . . .
O69 O 0.4092(3) 0.3775(3) -0.0245(3) 0.0757(16) Uani 1 1 d . . .
C69 C 0.5858(3) 0.1937(3) 0.2586(3) 0.0403(13) Uani 1 1 d . . .
O70 O 0.9067(8) 0.8697(6) 0.4147(6) 0.111(6) Uani 0.50 1 d PDU . .
C70 C 0.5201(3) 0.1804(3) 0.2168(3) 0.0413(13) Uani 1 1 d . . .
O71 O 0.9773(10) 1.0049(11) 0.6275(11) 0.082(7) Uani 0.25 1 d PDU K 1
C71 C 0.5095(3) 0.1881(3) 0.1605(3) 0.0357(11) Uani 1 1 d . . .
O72 O 0.1792(18) 0.7566(18) 0.3285(17) 0.118(10) Uiso 0.25 1 d P . .
C72 C 0.5663(3) 0.2093(3) 0.1453(3) 0.0325(11) Uani 1 1 d . . .
O73 O 0.6664(7) 0.4029(7) 0.2930(6) 0.084(3) Uiso 0.50 1 d PD . .
N73 N 0.4731(15) 0.3203(15) 0.3110(15) 0.081(8) Uiso 0.25 1 d PD . .
C73 C 0.6323(3) 0.2222(3) 0.1882(3) 0.0345(11) Uani 1 1 d . . .
H73 H 0.6715 0.2373 0.1786 0.041 Uiso 1 1 calc R . .
O74 O 0.2982(17) 0.5113(15) -0.0009(15) 0.085(8) Uiso 0.25 1 d P L 2
C74 C 0.5554(3) 0.2198(3) 0.0846(3) 0.0323(11) Uani 1 1 d . . .
H74 H 0.5033 0.1926 0.0549 0.039 Uiso 1 1 calc R . .
O75 O 0.6447(14) 0.7141(14) 0.5568(13) 0.088(7) Uiso 0.25 1 d P . .
C75 C 0.7694(3) 0.4376(3) 0.1198(3) 0.0469(14) Uani 1 1 d . . .
H75A H 0.7355 0.4132 0.0725 0.056 Uiso 1 1 calc R . .
H75B H 0.7779 0.4019 0.1304 0.056 Uiso 1 1 calc R . .
C76 C 0.8397(4) 0.4910(4) 0.1303(4) 0.0620(19) Uani 1 1 d . . .
H76A H 0.8317 0.5277 0.1211 0.074 Uiso 1 1 calc R . .
H76B H 0.8743 0.5142 0.1772 0.074 Uiso 1 1 calc R . .
C77 C 0.8712(5) 0.4580(6) 0.0868(6) 0.106(4) Uani 1 1 d . . .
H77A H 0.8756 0.4189 0.0937 0.127 Uiso 1 1 calc R . .
H77B H 0.8376 0.4375 0.0400 0.127 Uiso 1 1 calc R . .
C78 C 0.9424(8) 0.5069(9) 0.0983(8) 0.159(6) Uani 1 1 d . . .
H78A H 0.9564 0.5545 0.1320 0.238 Uiso 1 1 calc R . .
H78B H 0.9396 0.5069 0.0570 0.238 Uiso 1 1 calc R . .
H78C H 0.9776 0.4913 0.1135 0.238 Uiso 1 1 calc R . .
C79 C 0.9387(3) 0.4443(3) 0.3201(3) 0.0447(14) Uani 1 1 d . . .
H79A H 0.9607 0.4198 0.3391 0.054 Uiso 1 1 calc R . .
H79B H 0.9022 0.4094 0.2744 0.054 Uiso 1 1 calc R . .
C80 C 0.9949(4) 0.5005(3) 0.3184(4) 0.0555(17) Uani 1 1 d . . .
H80A H 1.0364 0.5285 0.3623 0.067 Uiso 1 1 calc R . .
H80B H 0.9759 0.5324 0.3105 0.067 Uiso 1 1 calc R . .
C81 C 1.0203(4) 0.4733(4) 0.2660(4) 0.0619(18) Uani 1 1 d . . .
H81A H 1.0377 0.4399 0.2727 0.074 Uiso 1 1 calc R . .
H81B H 0.9793 0.4471 0.2218 0.074 Uiso 1 1 calc R . .
C82 C 1.0767(5) 0.5284(5) 0.2670(6) 0.085(3) Uani 1 1 d . . .
H82A H 1.0601 0.5619 0.2607 0.128 Uiso 1 1 calc R . .
H82B H 1.0891 0.5073 0.2314 0.128 Uiso 1 1 calc R . .
H82C H 1.1186 0.5529 0.3097 0.128 Uiso 1 1 calc R . .
C83 C 0.7527(3) 0.1940(3) 0.2508(3) 0.0500(15) Uani 1 1 d . . .
H83A H 0.7593 0.2146 0.2218 0.060 Uiso 1 1 calc R . .
H83B H 0.8004 0.2059 0.2824 0.060 Uiso 1 1 calc R . .
C84 C 0.7113(6) 0.1147(5) 0.2088(7) 0.107(4) Uani 1 1 d . . .
C85 C 0.6740(14) 0.0731(11) 0.2347(12) 0.216(9) Uani 1 1 d U . .
H85A H 0.6390 0.0250 0.1987 0.259 Uiso 1 1 calc R . .
H85B H 0.6490 0.0960 0.2561 0.259 Uiso 1 1 calc R . .
C86 C 0.7313(14) 0.0712(12) 0.2837(12) 0.228(9) Uani 1 1 d U . .
H86A H 0.7230 0.0224 0.2696 0.342 Uiso 1 1 calc R . .
H86B H 0.7312 0.0915 0.3270 0.342 Uiso 1 1 calc R . .
H86C H 0.7774 0.0985 0.2868 0.342 Uiso 1 1 calc R . .
C87 C 0.737(2) 0.0822(19) 0.167(2) 0.095(12) Uani 0.25 1 d P . .
H87A H 0.7273 0.0346 0.1618 0.114 Uiso 0.25 1 calc PR . .
H87B H 0.7892 0.1102 0.1850 0.114 Uiso 0.25 1 calc PR . .
C88 C 0.693(2) 0.078(2) 0.093(2) 0.122(17) Uani 0.25 1 d P . .
H88A H 0.6414 0.0525 0.0780 0.182 Uiso 0.25 1 calc PR . .
H88B H 0.7063 0.0523 0.0601 0.182 Uiso 0.25 1 calc PR . .
H88C H 0.7054 0.1252 0.0992 0.182 Uiso 0.25 1 calc PR . .
C89 C 0.5923(3) 0.1900(3) 0.0443(3) 0.0452(14) Uani 1 1 d . . .
H89A H 0.5869 0.2029 0.0087 0.054 Uiso 1 1 calc R . .
H89B H 0.6438 0.2119 0.0735 0.054 Uiso 1 1 calc R . .
C90 C 0.5624(4) 0.1103(3) 0.0137(4) 0.0548(17) Uani 1 1 d . . .
H90A H 0.5725 0.0977 0.0494 0.066 Uiso 1 1 calc R . .
H90B H 0.5102 0.0886 -0.0118 0.066 Uiso 1 1 calc R . .
C91 C 0.5939(5) 0.0806(4) -0.0317(5) 0.084(3) Uani 1 1 d . . .
H91A H 0.6458 0.1002 -0.0057 0.101 Uiso 1 1 calc R . .
H91B H 0.5862 0.0953 -0.0660 0.101 Uiso 1 1 calc R . .
C92 C 0.5601(6) -0.0011(4) -0.0657(6) 0.114(4) Uani 1 1 d . . .
H92A H 0.5636 -0.0161 -0.0320 0.171 Uiso 1 1 calc R . .
H92B H 0.5854 -0.0177 -0.0904 0.171 Uiso 1 1 calc R . .
H92C H 0.5100 -0.0209 -0.0961 0.171 Uiso 1 1 calc R . .
C95 C 0.5364(3) 0.7060(3) 0.2017(2) 0.0323(11) Uani 1 1 d . . .
C96 C 0.5234(3) 0.6381(3) 0.1901(3) 0.0337(11) Uani 1 1 d . . .
N97 N 0.5223(5) 0.9158(4) 0.2730(4) 0.0336(19) Uani 0.50 1 d P . .
C97 C 0.4575(3) 0.5895(3) 0.1725(3) 0.0362(12) Uani 1 1 d . . .
C98 C 0.4009(3) 0.6062(3) 0.1692(3) 0.0344(11) Uani 1 1 d . . .
C99 C 0.4121(3) 0.6742(3) 0.1825(3) 0.0350(11) Uani 1 1 d . . .
C100 C 0.4798(3) 0.7224(3) 0.1981(2) 0.0343(11) Uani 1 1 d . . .
H100 H 0.4875 0.7687 0.2066 0.041 Uiso 1 1 calc R . .
C101 C 0.3511(3) 0.6932(3) 0.1819(3) 0.0362(12) Uani 1 1 d . . .
H101 H 0.3062 0.6490 0.1494 0.043 Uiso 1 1 calc R . .
C102 C 0.3507(3) 0.7136(3) 0.2497(3) 0.0357(12) Uani 1 1 d . . .
C103 C 0.3078(3) 0.6636(3) 0.2603(3) 0.0384(12) Uani 1 1 d . . .
C104 C 0.3085(3) 0.6824(3) 0.3226(3) 0.0440(13) Uani 1 1 d . . .
C105 C 0.3505(3) 0.7506(3) 0.3736(3) 0.0434(13) Uani 1 1 d . . .
C106 C 0.3933(3) 0.8021(3) 0.3642(3) 0.0362(12) Uani 1 1 d . . .
C107 C 0.3934(3) 0.7818(3) 0.3026(3) 0.0369(12) Uani 1 1 d . . .
H107 H 0.4237 0.8159 0.2962 0.044 Uiso 1 1 calc R . .
C108 C 0.4397(3) 0.8789(3) 0.4205(3) 0.0379(12) Uani 1 1 d . . .
H108 H 0.4177 0.8863 0.4520 0.045 Uiso 1 1 calc R . .
C109 C 0.5143(3) 0.8909(3) 0.4589(3) 0.0360(12) Uani 1 1 d . . .
C110 C 0.5299(3) 0.8784(3) 0.5123(3) 0.0413(13) Uani 1 1 d . . .
C111 C 0.5976(3) 0.8879(3) 0.5474(3) 0.0406(13) Uani 1 1 d . . .
C112 C 0.6516(3) 0.9124(3) 0.5300(3) 0.0376(12) Uani 1 1 d . . .
C113 C 0.6375(3) 0.9253(3) 0.4758(3) 0.0350(11) Uani 1 1 d . . .
C114 C 0.5695(3) 0.9139(3) 0.4417(3) 0.0375(12) Uani 1 1 d . . .
H114 H 0.5595 0.9220 0.4049 0.045 Uiso 1 1 calc R . .
C115 C 0.6978(3) 0.9502(3) 0.4568(3) 0.0366(12) Uani 1 1 d . . .
H115 H 0.7434 0.9747 0.4977 0.044 Uiso 1 1 calc R . .
C116 C 0.6988(3) 0.8859(3) 0.4073(3) 0.0337(11) Uani 1 1 d . . .
C117 C 0.7376(3) 0.8552(3) 0.4306(3) 0.0337(11) Uani 1 1 d . . .
C118 C 0.7366(3) 0.7956(3) 0.3858(3) 0.0352(11) Uani 1 1 d . . .
C119 C 0.6955(3) 0.7646(3) 0.3189(3) 0.0331(11) Uani 1 1 d . . .
C120 C 0.6566(3) 0.7943(3) 0.2931(3) 0.0336(11) Uani 1 1 d . . .
C121 C 0.6590(3) 0.8552(3) 0.3384(3) 0.0345(11) Uani 1 1 d . . .
H121 H 0.6330 0.8766 0.3221 0.041 Uiso 1 1 calc R . .
C122 C 0.6107(3) 0.7589(3) 0.2195(3) 0.0364(12) Uani 1 1 d . N .
H122 H 0.6324 0.7311 0.1973 0.044 Uiso 1 1 calc R . .
C123 C 0.3498(4) 0.7477(3) 0.1590(3) 0.0488(15) Uani 1 1 d . . .
H12A H 0.3920 0.7930 0.1923 0.059 Uiso 1 1 calc R . .
H12B H 0.3546 0.7327 0.1172 0.059 Uiso 1 1 calc R . .
C126 C 0.2887(5) 0.7593(5) 0.1487(5) 0.082(2) Uani 1 1 d . . .
H12C H 0.2850 0.7764 0.1910 0.098 Uiso 1 1 calc R . .
H12D H 0.2462 0.7136 0.1168 0.098 Uiso 1 1 calc R . .
C127 C 0.2871(6) 0.8117(6) 0.1229(6) 0.104(4) Uani 1 1 d D . .
H12E H 0.2454 0.8203 0.1220 0.125 Uiso 1 1 calc R . .
H12F H 0.3305 0.8569 0.1532 0.125 Uiso 1 1 calc R . .
C128 C 0.2833(9) 0.7843(7) 0.0561(6) 0.155(6) Uani 1 1 d D . .
H12G H 0.3232 0.7733 0.0565 0.232 Uiso 1 1 calc R . .
H12H H 0.2856 0.8197 0.0418 0.232 Uiso 1 1 calc R . .
H12I H 0.2384 0.7415 0.0255 0.232 Uiso 1 1 calc R . .
C130 C 0.4380(3) 0.9315(3) 0.3942(3) 0.0429(13) Uani 1 1 d . M .
H13A H 0.4701 0.9800 0.4309 0.051 Uiso 1 1 calc R . .
H13B H 0.4557 0.9231 0.3600 0.051 Uiso 1 1 calc R . .
C131 C 0.3624(4) 0.9239(4) 0.3645(3) 0.0564(17) Uani 1 1 d D . .
C132 C 0.354(3) 0.960(10) 0.322(8) 0.076(6) Uani 0.33 1 d PDU M 1
H13C H 0.3909 1.0099 0.3503 0.091 Uiso 0.33 1 calc PR M 1
H13D H 0.3672 0.9390 0.2865 0.091 Uiso 0.33 1 calc PR M 1
C133 C 0.2734(11) 0.9384(10) 0.2881(12) 0.085(5) Uani 0.67 1 d PDU M 2
H13E H 0.2415 0.8888 0.2558 0.127 Uiso 0.67 1 calc PR M 2
H13F H 0.2685 0.9675 0.2672 0.127 Uiso 0.67 1 calc PR M 2
H13G H 0.2610 0.9519 0.3253 0.127 Uiso 0.67 1 calc PR M 2
C134 C 0.3525(17) 0.950(5) 0.314(4) 0.074(4) Uani 0.67 1 d PDU M 2
H13H H 0.3611 0.9223 0.2773 0.088 Uiso 0.67 1 calc PR M 2
H13I H 0.3860 0.9999 0.3349 0.088 Uiso 0.67 1 calc PR M 2
C135 C 0.288(2) 0.963(2) 0.290(3) 0.094(9) Uani 0.33 1 d PDU M 1
H13J H 0.2473 0.9204 0.2780 0.141 Uiso 0.33 1 calc PR M 1
H13K H 0.2862 0.9654 0.2494 0.141 Uiso 0.33 1 calc PR M 1
H13L H 0.2871 1.0044 0.3198 0.141 Uiso 0.33 1 calc PR M 1
C136 C 0.6956(4) 1.0037(3) 0.4319(3) 0.0474(14) Uani 1 1 d . . .
H13M H 0.7326 1.0136 0.4161 0.057 Uiso 1 1 calc R . .
H13N H 0.6488 0.9837 0.3944 0.057 Uiso 1 1 calc R . .
C137 C 0.7086(5) 1.0723(3) 0.4881(4) 0.0618(19) Uani 1 1 d . . .
H13O H 0.6678 1.0631 0.4992 0.074 Uiso 1 1 calc R . .
H13P H 0.7516 1.0878 0.5278 0.074 Uiso 1 1 calc R . .
C138 C 0.7182(5) 1.1314(4) 0.4705(5) 0.073(2) Uani 1 1 d . . .
H13Q H 0.7292 1.1747 0.5095 0.087 Uiso 1 1 calc R . .
H13R H 0.7591 1.1409 0.4596 0.087 Uiso 1 1 calc R . .
C139 C 0.6559(7) 1.1149(6) 0.4153(6) 0.107(4) Uani 1 1 d . . .
H13S H 0.6544 1.0837 0.3739 0.160 Uiso 1 1 calc R . .
H13T H 0.6579 1.1583 0.4152 0.160 Uiso 1 1 calc R . .
H13U H 0.6132 1.0914 0.4193 0.160 Uiso 1 1 calc R . .
C140 C 0.6099(4) 0.8116(4) 0.1933(4) 0.0585(17) Uani 1 1 d U . .
C141 C 0.6695(11) 0.8504(10) 0.1906(10) 0.091(4) Uani 0.50 1 d PU N 1
H14A H 0.6878 0.8181 0.1701 0.110 Uiso 0.50 1 calc PR N 1
H14B H 0.7062 0.8842 0.2365 0.110 Uiso 0.50 1 calc PR N 1
C142 C 0.6620(14) 0.8906(13) 0.1542(12) 0.120(5) Uani 0.50 1 d PU N 1
H14C H 0.6545 0.9310 0.1784 0.144 Uiso 0.50 1 calc PR N 1
H14D H 0.7041 0.9075 0.1461 0.144 Uiso 0.50 1 calc PR N 1
C144 C 0.5802(10) 0.7803(8) 0.1200(7) 0.068(3) Uani 0.50 1 d PU N 2
H14E H 0.5279 0.7538 0.1011 0.082 Uiso 0.50 1 calc PR N 2
H14F H 0.5983 0.7463 0.1034 0.082 Uiso 0.50 1 calc PR N 2
C145 C 0.5989(7) 0.8372(7) 0.0926(6) 0.126(4) Uani 1 1 d U . .
C146 C 0.5661(15) 0.8838(13) 0.1165(12) 0.123(7) Uani 0.50 1 d PU N 2
H14G H 0.5982 0.9204 0.1624 0.184 Uiso 0.50 1 calc PR N 2
H14H H 0.5207 0.8558 0.1141 0.184 Uiso 0.50 1 calc PR N 2
H14I H 0.5579 0.9058 0.0887 0.184 Uiso 0.50 1 calc PR N 2
C200 C 1.0823(7) 0.6929(8) 0.4901(7) 0.059(3) Uiso 0.50 1 d PD . .
C201 C 1.0675(10) 0.6684(10) 0.5367(9) 0.082(5) Uiso 0.50 1 d PD . .
H20A H 1.0719 0.7074 0.5748 0.123 Uiso 0.50 1 calc PR . .
H20B H 1.1017 0.6516 0.5517 0.123 Uiso 0.50 1 calc PR . .
H20C H 1.0192 0.6299 0.5141 0.123 Uiso 0.50 1 calc PR . .
C202 C 0.1442(14) 0.1272(13) -0.1532(13) 0.153(10) Uani 0.50 1 d PU . .
H20D H 0.1709 0.1269 -0.1797 0.229 Uiso 0.50 1 calc PR . .
H20E H 0.1044 0.1367 -0.1710 0.229 Uiso 0.50 1 calc PR . .
H20F H 0.1257 0.0814 -0.1550 0.229 Uiso 0.50 1 calc PR . .
C203 C 0.1904(11) 0.1813(8) -0.0856(9) 0.084(5) Uani 0.50 1 d PU . .
C204 C 0.1612(9) 0.2290(9) -0.0501(9) 0.078(5) Uani 0.50 1 d PU . .
H20G H 0.1518 0.2173 -0.0170 0.117 Uiso 0.50 1 calc PR . .
H20H H 0.1170 0.2215 -0.0826 0.117 Uiso 0.50 1 calc PR . .
H20I H 0.1963 0.2783 -0.0283 0.117 Uiso 0.50 1 calc PR . .
C205 C 0.2977(9) 0.0786(13) -0.0192(8) 0.102(6) Uani 0.50 1 d PDU . .
H20J H 0.2972 0.0608 0.0123 0.153 Uiso 0.50 1 calc PR . .
H20K H 0.3018 0.1262 0.0001 0.153 Uiso 0.50 1 calc PR . .
H20L H 0.3382 0.0796 -0.0290 0.153 Uiso 0.50 1 calc PR . .
C208 C 0.2917(12) 0.0063(9) 0.1488(9) 0.105(7) Uani 0.50 1 d PD . .
H20M H 0.3314 0.0472 0.1562 0.158 Uiso 0.50 1 calc PR . .
H20N H 0.3100 -0.0157 0.1732 0.158 Uiso 0.50 1 calc PR . .
H20O H 0.2595 0.0215 0.1642 0.158 Uiso 0.50 1 calc PR . .
C209 C 0.2553(9) -0.0414(8) 0.0824(8) 0.078(5) Uani 0.50 1 d PD . .
C210 C 0.2980(4) 0.3229(4) -0.0923(4) 0.082(3) Uani 1 1 d . . .
H21A H 0.2612 0.3388 -0.1004 0.123 Uiso 1 1 calc R . .
H21B H 0.2969 0.3055 -0.0607 0.123 Uiso 1 1 calc R . .
H21C H 0.2892 0.2851 -0.1340 0.123 Uiso 1 1 calc R . .
C211 C 0.3559(3) 0.3717(4) -0.0699(3) 0.0592(19) Uani 1 1 d . . .
N212 N 0.1544(15) 0.4693(13) 0.0498(13) 0.074(7) Uiso 0.25 1 d PD . .
C214 C 0.8435(11) 0.9042(14) 0.3376(11) 0.128(8) Uani 0.50 1 d PDU . .
H21D H 0.8020 0.9117 0.3383 0.192 Uiso 0.50 1 calc PR . .
H21E H 0.8276 0.8558 0.3043 0.192 Uiso 0.50 1 calc PR . .
H21F H 0.8714 0.9370 0.3266 0.192 Uiso 0.50 1 calc PR . .
C215 C 0.8868(9) 0.9162(10) 0.4018(9) 0.105(6) Uani 0.50 1 d PDU . .
C216 C 0.9087(12) 0.9854(9) 0.4517(11) 0.114(7) Uani 0.50 1 d PDU . .
H21G H 0.9594 1.0141 0.4669 0.172 Uiso 0.50 1 calc PR . .
H21H H 0.9004 0.9833 0.4890 0.172 Uiso 0.50 1 calc PR . .
H21I H 0.8813 1.0065 0.4336 0.172 Uiso 0.50 1 calc PR . .
C217 C 1.002(4) 0.777(2) 0.379(3) 0.31(3) Uiso 0.50 1 d PD . .
C218 C 0.9839(18) 0.7046(18) 0.3532(12) 0.159(12) Uiso 0.50 1 d PD . .
C220 C 0.3657(3) 0.4106(4) -0.0921(4) 0.062(2) Uani 1 1 d . . .
H22A H 0.3199 0.4058 -0.1190 0.093 Uiso 1 1 calc R . .
H22B H 0.3901 0.3989 -0.1196 0.093 Uiso 1 1 calc R . .
H22C H 0.3950 0.4590 -0.0560 0.093 Uiso 1 1 calc R . .
C221 C 1.0081(19) 1.1168(17) 0.6970(19) 0.110(12) Uani 0.25 1 d PDU K 1
H22D H 1.0494 1.1268 0.6873 0.165 Uiso 0.25 1 calc PR K 1
H22E H 1.0227 1.1227 0.7418 0.165 Uiso 0.25 1 calc PR K 1
H22F H 0.9883 1.1492 0.6937 0.165 Uiso 0.25 1 calc PR K 1
N250 N 0.2509(5) 0.3164(5) 0.3033(5) 0.045(2) Uiso 0.50 1 d PD O .
C251 C 0.2549(18) 0.3259(18) 0.3573(11) 0.074(9) Uiso 0.25 1 d PD . .
C252 C 0.280(3) 0.314(3) 0.412(2) 0.115(15) Uiso 0.25 1 d PD O 2
C253 C 0.8875(10) 1.0386(13) 0.6407(14) 0.060(7) Uani 0.25 1 d PDU K 1
H25A H 0.8641 1.0374 0.5989 0.090 Uiso 0.25 1 calc PR K 1
H25B H 0.8891 1.0775 0.6769 0.090 Uiso 0.25 1 calc PR K 1
H25C H 0.8606 0.9941 0.6385 0.090 Uiso 0.25 1 calc PR K 1
C254 C 0.9570(12) 1.0483(13) 0.6519(10) 0.085(8) Uani 0.25 1 d PDU K 1
C263 C 1.1373(9) 0.6862(9) 0.4696(9) 0.076(4) Uiso 0.50 1 d PD . .
H26A H 1.1319 0.6948 0.4319 0.114 Uiso 0.50 1 calc PR . .
H26B H 1.1328 0.6386 0.4568 0.114 Uiso 0.50 1 calc PR . .
H26C H 1.1842 0.7206 0.5063 0.114 Uiso 0.50 1 calc PR . .
C300 C 0.6386(17) 0.4704(15) 0.3444(16) 0.158(11) Uiso 0.50 1 d PD . .
H30C H 0.6859 0.5087 0.3772 0.236 Uiso 0.50 1 calc PR . .
H30D H 0.6036 0.4750 0.3612 0.236 Uiso 0.50 1 calc PR . .
H30E H 0.6262 0.4729 0.3032 0.236 Uiso 0.50 1 calc PR . .
C301 C 0.6388(8) 0.4066(13) 0.3326(8) 0.129(9) Uiso 0.50 1 d PD . .
C302 C 0.6145(15) 0.3655(15) 0.3590(14) 0.148(10) Uiso 0.50 1 d PD . .
H30F H 0.6442 0.3419 0.3659 0.222 Uiso 0.50 1 calc PR . .
H30G H 0.5652 0.3302 0.3286 0.222 Uiso 0.50 1 calc PR . .
H30H H 0.6168 0.3951 0.4014 0.222 Uiso 0.50 1 calc PR . .
C303 C 0.4363(15) 0.3455(17) 0.3089(16) 0.068(8) Uiso 0.25 1 d PD . .
C304 C 0.3751(17) 0.361(3) 0.299(3) 0.24(2) Uiso 0.50 1 d PD O .
C305 C 0.3028(17) 0.339(2) 0.296(2) 0.108(14) Uiso 0.25 1 d PD . .
C401 C 0.112(2) 0.3596(18) -0.0544(16) 0.099(12) Uiso 0.25 1 d PD . .
H40C H 0.1193 0.3758 -0.0856 0.149 Uiso 0.25 1 calc PR . .
H40D H 0.0612 0.3294 -0.0712 0.149 Uiso 0.25 1 calc PR . .
H40E H 0.1386 0.3328 -0.0493 0.149 Uiso 0.25 1 calc PR . .
C402 C 0.1355(15) 0.4171(13) 0.0064(12) 0.057(7) Uiso 0.25 1 d PD . .
C410 C 0.4981(9) 1.0048(8) 0.2413(8) 0.066(4) Uani 0.50 1 d P . .
H41C H 0.4751 0.9835 0.1930 0.099 Uiso 0.50 1 calc PR . .
H41D H 0.5426 1.0469 0.2594 0.099 Uiso 0.50 1 calc PR . .
H41E H 0.4664 1.0178 0.2592 0.099 Uiso 0.50 1 calc PR . .
C411 C 0.5132(5) 0.9540(5) 0.2597(5) 0.031(2) Uani 0.50 1 d P . .
C412 C 0.4241(5) 0.6111(5) 0.0215(5) 0.062(2) Uiso 0.75 1 d PD C 1
H41F H 0.4666 0.6106 0.0483 0.093 Uiso 0.75 1 calc PR C 1
H41G H 0.4244 0.6564 0.0447 0.093 Uiso 0.75 1 calc PR C 1
H41H H 0.4239 0.6044 -0.0211 0.093 Uiso 0.75 1 calc PR C 1
C413 C 0.3626(6) 0.5563(6) 0.0107(6) 0.079(3) Uiso 0.75 1 d PD C 1
C206 C 0.2321(9) 0.0328(12) -0.0796(7) 0.119(7) Uani 0.50 1 d PDU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
O27 Ga1 O1 94.32(16) . .
O27 Ga1 O2 174.94(17) . .
O1 Ga1 O2 87.49(15) . .
O27 Ga1 O26 85.05(15) . .
O1 Ga1 O26 177.42(17) . .
O2 Ga1 O26 93.35(15) . .
O27 Ga1 O37 94.43(18) . .
O1 Ga1 O37 92.37(19) . .
O2 Ga1 O37 90.21(18) . .
O26 Ga1 O37 85.19(19) . .
O27 Ga1 O38 90.04(17) . .
O1 Ga1 O38 92.36(18) . .
O2 Ga1 O38 85.15(17) . .
O26 Ga1 O38 90.15(18) . .
O37 Ga1 O38 173.23(18) . .
C2 O1 Ga1 109.3(3) . .
C2 C1 C6 117.5(5) . .
C2 C1 C28 119.1(4) . .
C6 C1 C28 123.3(5) . .
O39 Ga2 O26 92.76(19) . .
O39 Ga2 O14 92.45(18) . .
O26 Ga2 O14 95.63(15) . .
O39 Ga2 O15 93.99(18) . .
O26 Ga2 O15 172.97(16) . .
O14 Ga2 O15 86.05(15) . .
O39 Ga2 O25 94.99(18) . .
O26 Ga2 O25 86.03(15) . .
O14 Ga2 O25 172.29(17) . .
O15 Ga2 O25 91.42(15) . .
O39 Ga2 O40 178.21(17) . .
O26 Ga2 O40 86.90(18) . .
O14 Ga2 O40 89.33(17) . .
O15 Ga2 O40 86.29(17) . .
O25 Ga2 O40 83.23(16) . .
C3 O2 Ga1 105.1(3) . .
C3 O2 Ga3 105.5(3) . .
Ga1 O2 Ga3 144.4(2) . .
O1 C2 C3 116.9(5) . .
O1 C2 C1 123.2(4) . .
C3 C2 C1 119.9(4) . .
O3 Ga3 O13 94.48(15) . .
O3 Ga3 O2 86.63(15) . .
O13 Ga3 O2 177.11(17) . .
O3 Ga3 O14 179.07(16) . .
O13 Ga3 O14 85.08(15) . .
O2 Ga3 O14 93.85(14) . .
O3 Ga3 O41 94.55(19) . .
O13 Ga3 O41 94.32(17) . .
O2 Ga3 O41 88.25(17) . .
O14 Ga3 O41 84.66(19) . .
O3 Ga3 O42 92.44(17) . .
O13 Ga3 O42 91.63(18) . .
O2 Ga3 O42 85.65(17) . .
O14 Ga3 O42 88.39(17) . .
O41 Ga3 O42 170.43(18) . .
C4 O3 Ga3 110.7(3) . .
C2 C3 O2 119.3(4) . .
C2 C3 C4 121.8(5) . .
O2 C3 C4 118.9(4) . .
O9 Ga4 O18 93.90(16) 2_666 .
O9 Ga4 O8 87.10(16) 2_666 2_666
O18 Ga4 O8 177.03(18) . 2_666
O9 Ga4 O17 176.31(18) 2_666 .
O18 Ga4 O17 85.40(15) . .
O8 Ga4 O17 93.78(15) 2_666 .
O9 Ga4 O44 93.9(2) 2_666 .
O18 Ga4 O44 90.84(19) . .
O8 Ga4 O44 86.3(2) 2_666 .
O17 Ga4 O44 89.7(2) . .
O9 Ga4 O43 92.3(2) 2_666 .
O18 Ga4 O43 94.5(2) . .
O8 Ga4 O43 88.2(2) 2_666 .
O17 Ga4 O43 84.1(2) . .
O44 Ga4 O43 171.4(2) . .
O3 C4 C5 124.4(4) . .
O3 C4 C3 116.3(4) . .
C5 C4 C3 119.3(5) . .
O17 Ga5 O35 95.61(16) . .
O17 Ga5 O16 86.75(16) . .
O35 Ga5 O16 175.49(17) . .
O17 Ga5 O45 89.47(19) . .
O35 Ga5 O45 90.62(17) . .
O16 Ga5 O45 93.24(17) . .
O17 Ga5 O36 176.43(17) . .
O35 Ga5 O36 86.41(15) . .
O16 Ga5 O36 91.04(15) . .
O45 Ga5 O36 93.46(17) . .
O17 Ga5 O46 89.75(19) . .
O35 Ga5 O46 88.52(18) . .
O16 Ga5 O46 87.65(18) . .
O45 Ga5 O46 178.78(17) . .
O36 Ga5 O46 87.36(17) . .
C4 C5 C6 117.7(4) . .
C4 C5 C7 118.8(4) . .
C6 C5 C7 123.5(5) . .
O34 Ga6 O7 94.07(16) . 2_666
O34 Ga6 O8 177.17(18) . 2_666
O7 Ga6 O8 87.45(15) 2_666 2_666
O34 Ga6 O35 84.89(15) . .
O7 Ga6 O35 177.27(16) 2_666 .
O8 Ga6 O35 93.70(15) 2_666 .
O34 Ga6 O48 90.8(2) . .
O7 Ga6 O48 93.54(19) 2_666 .
O8 Ga6 O48 86.7(2) 2_666 .
O35 Ga6 O48 89.01(18) . .
O34 Ga6 O47 94.09(17) . .
O7 Ga6 O47 92.68(18) 2_666 .
O8 Ga6 O47 88.22(18) 2_666 .
O35 Ga6 O47 84.88(18) . .
O48 Ga6 O47 171.79(19) . .
C1 C6 C5 123.8(5) . .
O56 Ag7 O57 50.7(2) . .
O56 Ag7 C114 130.1(2) . .
O57 Ag7 C114 94.1(2) . .
O56 Ag7 C107 93.1(2) . .
O57 Ag7 C107 131.7(2) . .
C114 Ag7 C107 87.51(18) . .
C16 O7 Ga6 109.7(3) . 2_666
O58 N7 O56 121.6(6) . .
O58 N7 O57 120.5(6) . .
O56 N7 O57 117.9(6) . .
C5 C7 C8 110.2(4) . .
C5 C7 C29 112.8(4) . .
C8 C7 C29 114.6(4) . .
C17 O8 Ga6 106.2(3) . 2_666
C17 O8 Ga4 105.8(3) . 2_666
Ga6 O8 Ga4 145.7(2) 2_666 2_666
C13 C8 C9 117.2(5) . .
C13 C8 C7 122.9(4) . .
C9 C8 C7 119.8(5) . .
C18 O9 Ga4 110.3(3) . 2_666
C10 C9 O4 114.7(5) . .
C10 C9 C8 120.8(5) . .
O4 C9 C8 124.5(5) . .
O5 C10 C9 119.6(5) . .
O5 C10 C11 119.4(5) . .
C9 C10 C11 121.0(5) . .
O6 C11 C10 115.9(5) . .
O6 C11 C12 124.1(5) . .
C10 C11 C12 119.9(5) . .
C11 C12 C13 117.1(5) . .
C11 C12 C14 120.6(5) . .
C13 C12 C14 122.3(5) . .
C48 O13 Ga3 111.2(3) . .
C8 C13 C12 123.9(5) . .
C49 O14 Ga2 108.0(2) . .
C49 O14 Ga3 106.6(2) . .
Ga2 O14 Ga3 140.0(2) . .
C12 C14 C33 115.2(5) . .
C12 C14 C15 109.9(4) . .
C33 C14 C15 112.7(5) . .
C50 O15 Ga2 109.8(2) . .
C20 C15 C16 117.6(5) . .
C20 C15 C14 123.2(5) . .
C16 C15 C14 119.2(5) . .
C55 O16 Ga5 109.5(2) . .
O7 C16 C17 117.7(5) . .
O7 C16 C15 123.7(5) . .
C17 C16 C15 118.6(5) . .
C56 O17 Ga5 107.8(2) . .
C56 O17 Ga4 107.1(2) . .
Ga5 O17 Ga4 142.8(2) . .
C18 C17 O8 119.1(4) . .
C18 C17 C16 123.0(5) . .
O8 C17 C16 117.9(5) . .
C57 O18 Ga4 111.2(2) . .
O9 C18 C17 116.8(5) . .
O9 C18 C19 123.8(5) . .
C17 C18 C19 119.4(5) . .
C20 C19 C18 117.3(5) . .
C20 C19 C21 123.0(5) . .
C18 C19 C21 119.7(4) . .
C15 C20 C19 124.1(5) . .
C19 C21 C22 110.2(4) . .
C19 C21 C39 112.7(4) . .
C22 C21 C39 113.5(4) . .
C27 C22 C23 116.8(5) . .
C27 C22 C21 122.2(5) . .
C23 C22 C21 121.0(5) . .
O10 C23 C24 114.5(5) . .
O10 C23 C22 124.5(5) . .
C24 C23 C22 121.0(5) . .
O11 C24 C25 119.4(5) . .
O11 C24 C23 120.7(5) . .
C25 C24 C23 119.9(5) . .
C96 O25 Ga2 109.5(2) . .
O12 C25 C26 125.5(5) . .
O12 C25 C24 114.0(5) . .
C26 C25 C24 120.5(5) . .
C97 O26 Ga2 108.0(2) . .
C97 O26 Ga1 107.6(2) . .
Ga2 O26 Ga1 142.37(19) . .
C27 C26 C25 118.2(5) . .
C27 C26 C28 121.9(5) . .
C25 C26 C28 119.8(5) . .
C98 O27 Ga1 112.0(2) . .
C26 C27 C22 123.5(5) . .
C1 C28 C43 113.8(4) . .
C1 C28 C26 109.8(4) . .
C43 C28 C26 114.3(5) . .
C30 C29 C7 114.0(5) . .
C29 C30 C31 113.2(5) . .
C32 C31 C30 114.5(6) . .
C14 C33 C34 114.1(6) . .
C117 O34 Ga6 111.8(2) . .
C35 C34 C37 89.1(16) . .
C35 C34 C33 112.3(17) . .
C37 C34 C33 117.2(8) . .
C118 O35 Ga5 107.5(2) . .
C118 O35 Ga6 106.6(2) . .
Ga5 O35 Ga6 141.2(2) . .
C36 C35 C34 118(4) . .
C119 O36 Ga5 109.4(2) . .
C34 C37 C38 112.3(11) . .
C40 C39 C21 113.0(4) . .
C39 C40 C41 114.3(5) . .
C42 C41 C40 114.1(6) . .
C44 C43 C28 113.1(5) . .
C45 C44 C43 114.9(6) . .
C46 C45 C44 111.3(8) . .
C52 C47 C48 117.8(4) . .
C52 C47 C74 123.1(4) . .
C48 C47 C74 119.1(4) . .
O13 C48 C47 124.2(4) . .
O13 C48 C49 117.2(4) . .
C47 C48 C49 118.5(4) . .
C50 C49 O14 120.6(4) . .
C50 C49 C48 122.4(4) . .
O14 C49 C48 117.0(4) . .
C49 C50 O15 115.4(4) . .
C49 C50 C51 121.1(5) . .
O15 C50 C51 123.5(4) . .
C50 C51 C52 115.7(5) . .
C50 C51 C53 121.2(4) . .
C52 C51 C53 123.0(5) . .
C47 C52 C51 124.4(4) . .
C51 C53 C75 112.1(4) . .
C51 C53 C54 109.6(4) . .
C75 C53 C54 114.3(5) . .
C59 C54 C55 117.1(5) . .
C59 C54 C53 122.3(5) . .
C55 C54 C53 120.6(5) . .
C56 C55 C54 120.1(5) . .
C56 C55 O16 115.7(4) . .
C54 C55 O16 124.2(5) . .
N7 O56 Ag7 96.9(4) . .
C55 C56 C57 122.2(5) . .
C55 C56 O17 120.2(4) . .
C57 C56 O17 117.6(4) . .
N7 O57 Ag7 94.2(4) . .
O18 C57 C56 116.6(4) . .
O18 C57 C58 124.3(5) . .
C56 C57 C58 119.0(5) . .
C57 C58 C59 117.2(5) . .
C57 C58 C60 120.0(5) . .
C59 C58 C60 122.8(5) . .
C54 C59 C58 124.2(5) . .
C58 C60 C61 109.1(4) . .
C58 C60 C79 113.1(5) . .
C61 C60 C79 114.9(5) . .
C66 C61 C62 117.4(5) . .
C66 C61 C60 123.3(5) . .
C62 C61 C60 119.1(5) . .
C63 C62 O19 114.7(5) . .
C63 C62 C61 120.6(5) . .
O19 C62 C61 124.6(5) . .
C64 C63 C62 120.8(6) . .
C64 C63 O20 119.7(5) . .
C62 C63 O20 119.5(5) . .
O21 C64 C63 118.3(5) . .
O21 C64 C65 121.4(5) . .
C63 C64 C65 120.3(6) . .
C64 C65 C66 117.8(5) . .
C64 C65 C67 119.7(5) . .
C66 C65 C67 122.5(5) . .
C61 C66 C65 123.0(5) . .
C83 C67 C68 112.2(5) . .
C83 C67 C65 113.7(5) . .
C68 C67 C65 111.9(4) . .
C73 C68 C69 117.7(5) . .
C73 C68 C67 122.5(5) . .
C69 C68 C67 119.8(5) . .
O22 C69 C70 120.1(5) . .
O22 C69 C68 120.3(5) . .
C70 C69 C68 119.6(5) . .
C69 C70 O23 118.2(5) . .
C69 C70 C71 121.7(5) . .
O23 C70 C71 120.1(5) . .
O24 C71 C70 115.7(5) . .
O24 C71 C72 124.4(5) . .
C70 C71 C72 119.9(5) . .
C73 C72 C71 117.5(5) . .
C73 C72 C74 122.4(5) . .
C71 C72 C74 120.1(5) . .
C68 C73 C72 123.6(5) . .
C47 C74 C72 109.6(4) . .
C47 C74 C89 113.8(4) . .
C72 C74 C89 113.8(5) . .
C53 C75 C76 113.9(5) . .
C77 C76 C75 113.1(7) . .
C78 C77 C76 115.3(10) . .
C80 C79 C60 112.5(5) . .
C79 C80 C81 115.1(6) . .
C82 C81 C80 114.0(7) . .
C84 C83 C67 113.7(6) . .
C87 C84 C85 116(2) . .
C87 C84 C83 116.4(18) . .
C85 C84 C83 119.5(13) . .
C84 C85 C86 105(2) . .
C84 C87 C88 105(3) . .
C90 C89 C74 112.9(5) . .
C91 C90 C89 112.4(6) . .
C90 C91 C92 112.1(7) . .
C96 C95 C100 116.6(5) . .
C96 C95 C122 119.9(5) . .
C100 C95 C122 123.4(4) . .
C97 C96 C95 121.2(5) . .
C97 C96 O25 115.2(4) . .
C95 C96 O25 123.5(5) . .
C96 C97 O26 121.0(4) . .
C96 C97 C98 122.0(5) . .
O26 C97 C98 117.0(4) . .
O27 C98 C99 124.9(5) . .
O27 C98 C97 116.4(4) . .
C99 C98 C97 118.6(5) . .
C98 C99 C100 118.1(5) . .
C98 C99 C101 118.5(5) . .
C100 C99 C101 123.4(5) . .
C95 C100 C99 123.4(5) . .
C99 C101 C102 108.7(4) . .
C99 C101 C123 114.6(5) . .
C102 C101 C123 113.5(4) . .
C103 C102 C107 117.9(5) . .
C103 C102 C101 120.3(5) . .
C107 C102 C101 121.7(5) . .
O28 C103 C104 115.6(5) . .
O28 C103 C102 124.4(5) . .
C104 C103 C102 120.0(5) . .
O29 C104 C105 119.5(5) . .
O29 C104 C103 119.9(5) . .
C105 C104 C103 120.6(5) . .
C104 C105 O30 117.8(5) . .
C104 C105 C106 120.7(5) . .
O30 C105 C106 121.5(5) . .
C107 C106 C105 117.8(5) . .
C107 C106 C108 120.9(5) . .
C105 C106 C108 121.3(5) . .
C106 C107 C102 123.0(5) . .
C106 C107 Ag7 97.7(3) . .
C102 C107 Ag7 103.1(3) . .
C109 C108 C106 111.1(4) . .
C109 C108 C130 113.6(5) . .
C106 C108 C130 111.2(5) . .
C110 C109 C114 117.4(5) . .
C110 C109 C108 120.5(5) . .
C114 C109 C108 122.1(5) . .
O31 C110 C109 120.8(5) . .
O31 C110 C111 117.7(5) . .
C109 C110 C111 121.5(5) . .
O32 C111 C112 120.6(5) . .
O32 C111 C110 119.8(5) . .
C112 C111 C110 119.6(5) . .
O33 C112 C111 114.6(4) . .
O33 C112 C113 125.1(5) . .
C111 C112 C113 120.4(5) . .
C114 C113 C112 118.0(5) . .
C114 C113 C115 122.9(5) . .
C112 C113 C115 119.1(5) . .
C113 C114 C109 123.1(5) . .
C113 C114 Ag7 98.8(3) . .
C109 C114 Ag7 95.4(3) . .
C113 C115 C116 109.2(4) . .
C113 C115 C136 113.9(5) . .
C116 C115 C136 112.6(5) . .
C117 C116 C121 118.5(5) . .
C117 C116 C115 119.4(5) . .
C121 C116 C115 122.1(5) . .
O34 C117 C116 124.5(4) . .
O34 C117 C118 116.2(4) . .
C116 C117 C118 119.3(5) . .
C119 C118 O35 120.6(4) . .
C119 C118 C117 121.7(5) . .
O35 C118 C117 117.7(4) . .
C118 C119 C120 121.0(5) . .
C118 C119 O36 116.0(4) . .
C120 C119 O36 123.0(4) . .
C119 C120 C121 117.0(5) . .
C119 C120 C122 120.3(5) . .
C121 C120 C122 122.5(5) . .
C120 C121 C116 122.4(5) . .
C120 C122 C95 109.8(4) . .
C120 C122 C140 113.2(5) . .
C95 C122 C140 113.4(5) . .
C126 C123 C101 116.3(6) . .
C123 C126 C127 115.4(8) . .
C128 C127 C126 110.7(10) . .
C131 C130 C108 111.5(5) . .
C134 C131 C130 112.1(10) . .
C134 C131 C132 9(10) . .
C130 C131 C132 113.4(16) . .
C135 C132 C131 124(6) . .
C131 C134 C133 106.3(17) . .
C137 C136 C115 110.0(5) . .
C138 C137 C136 113.0(6) . .
C139 C138 C137 112.7(8) . .
C141 C140 C144 82.4(12) . .
C141 C140 C122 120.1(10) . .
C144 C140 C122 115.0(7) . .
C140 C141 C142 117.7(19) . .
C145 C142 C141 101.5(18) . .
C140 C144 C145 115.2(11) . .
C142 C145 C146 84.0(17) . .
C142 C145 C144 93.7(14) . .
C146 C145 C144 104.9(15) . .
O67 C200 C263 113.8(13) . .
O67 C200 C201 124.7(13) . .
C263 C200 C201 121.5(14) . .
O68 C203 C202 121(2) . .
O68 C203 C204 121.3(16) . .
C202 C203 C204 117(2) . .
N55 C209 C208 170(3) . .
C220 C211 C210 121.7(8) . .
C220 C211 O69 119.4(7) . .
C210 C211 O69 118.6(7) . .
O70 C215 C216 123.0(18) . .
O70 C215 C214 126.1(19) . .
C216 C215 C214 111(2) . .
O59 C218 C217 120(4) . .
C251 N250 C305 121(3) . .
N250 C251 C252 148(5) . .
O71 C254 C221 118(3) . .
O71 C254 C253 129(2) . .
C221 C254 C253 113(3) . .
O73 C301 C302 136(3) . .
O73 C301 C300 97(2) . .
C302 C301 C300 127(3) . .
N73 C303 C304 166(4) . .
C303 C304 C305 145(4) . .
N250 C305 C304 164(5) . .
N212 C402 C401 169(4) . .
N97 C411 C410 177.9(12) . .
N49 C413 C412 164.0(18) . .
N11 C206 C205 168(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 O27 1.897(4) .
Ga1 O1 1.902(4) .
Ga1 O2 1.973(3) .
Ga1 O26 1.992(4) .
Ga1 O37 2.039(5) .
Ga1 O38 2.063(4) .
O1 C2 1.361(6) .
C1 C2 1.387(7) .
C1 C6 1.391(7) .
C1 C28 1.524(7) .
Ga2 O39 1.930(4) .
Ga2 O26 1.944(4) .
Ga2 O14 1.949(4) .
Ga2 O15 1.966(4) .
Ga2 O25 1.970(3) .
Ga2 O40 2.045(4) .
O2 C3 1.386(6) .
O2 Ga3 1.996(4) .
C2 C3 1.387(7) .
Ga3 O3 1.897(4) .
Ga3 O13 1.907(4) .
Ga3 O14 2.006(4) .
Ga3 O41 2.039(5) .
Ga3 O42 2.049(4) .
O3 C4 1.366(6) .
C3 C4 1.397(7) .
Ga4 O9 1.899(4) 2_666
Ga4 O18 1.910(4) .
Ga4 O8 1.982(4) 2_666
Ga4 O17 1.991(4) .
Ga4 O44 2.014(5) .
Ga4 O43 2.045(5) .
O4 C9 1.382(6) .
C4 C5 1.389(7) .
Ga5 O17 1.945(4) .
Ga5 O35 1.964(4) .
Ga5 O16 1.966(4) .
Ga5 O45 1.969(4) .
Ga5 O36 1.970(4) .
Ga5 O46 2.001(4) .
O5 C10 1.378(6) .
C5 C6 1.395(7) .
C5 C7 1.528(6) .
Ga6 O34 1.897(4) .
Ga6 O7 1.904(4) 2_666
Ga6 O8 1.969(4) 2_666
Ga6 O35 2.010(4) .
Ga6 O48 2.045(5) .
Ga6 O47 2.066(4) .
O6 C11 1.379(6) .
Ag7 O56 2.498(7) .
Ag7 O57 2.528(8) .
Ag7 C114 2.657(5) .
Ag7 C107 2.695(5) .
O7 C16 1.356(6) .
O7 Ga6 1.904(4) 2_666
N7 O58 1.228(7) .
N7 O56 1.233(7) .
N7 O57 1.278(8) .
C7 C8 1.530(7) .
C7 C29 1.529(7) .
O8 C17 1.391(6) .
O8 Ga6 1.969(4) 2_666
O8 Ga4 1.982(4) 2_666
C8 C13 1.383(7) .
C8 C9 1.404(7) .
O9 C18 1.371(6) .
O9 Ga4 1.899(4) 2_666
C9 C10 1.379(8) .
O10 C23 1.383(7) .
C10 C11 1.400(8) .
O11 C24 1.370(6) .
N11 C206 1.140(15) .
C11 C12 1.404(7) .
O12 C25 1.380(7) .
C12 C13 1.408(7) .
C12 C14 1.507(7) .
O13 C48 1.345(6) .
O14 C49 1.377(5) .
C14 C33 1.523(7) .
C14 C15 1.535(7) .
O15 C50 1.389(5) .
C15 C20 1.393(7) .
C15 C16 1.406(7) .
O16 C55 1.388(5) .
C16 C17 1.396(7) .
O17 C56 1.390(5) .
C17 C18 1.378(7) .
O18 C57 1.366(5) .
C18 C19 1.403(7) .
O19 C62 1.386(6) .
C19 C20 1.394(7) .
C19 C21 1.523(7) .
O20 C63 1.388(6) .
O21 C64 1.376(6) .
C21 C22 1.520(7) .
C21 C39 1.539(7) .
O22 C69 1.374(6) .
C22 C27 1.406(7) .
C22 C23 1.402(7) .
O23 C70 1.388(6) .
C23 C24 1.400(8) .
O24 C71 1.378(6) .
C24 C25 1.401(8) .
O25 C96 1.400(5) .
C25 C26 1.390(7) .
O26 C97 1.384(5) .
C26 C27 1.387(7) .
C26 C28 1.532(7) .
O27 C98 1.359(6) .
O28 C103 1.371(6) .
C28 C43 1.530(8) .
O29 C104 1.367(6) .
C29 C30 1.507(7) .
O30 C105 1.390(6) .
C30 C31 1.515(8) .
O31 C110 1.388(6) .
C31 C32 1.504(9) .
O32 C111 1.346(5) .
O33 C112 1.355(6) .
C33 C34 1.532(9) .
O34 C117 1.368(5) .
C34 C35 1.39(4) .
C34 C37 1.436(14) .
O35 C118 1.385(5) .
C35 C36 1.31(6) .
O36 C119 1.394(5) .
C37 C38 1.611(17) .
C39 C40 1.517(7) .
C40 C41 1.526(8) .
C41 C42 1.516(10) .
C43 C44 1.525(8) .
C44 C45 1.515(10) .
C45 C46 1.513(15) .
C47 C52 1.395(5) .
C47 C48 1.404(7) .
C47 C74 1.514(5) .
C48 C49 1.404(5) .
N49 C413 1.101(15) .
C49 C50 1.372(7) .
C50 C51 1.402(7) .
C51 C52 1.411(7) .
C51 C53 1.518(7) .
C53 C75 1.525(8) .
C53 C54 1.525(7) .
C54 C59 1.377(8) .
C54 C55 1.391(7) .
N55 C209 1.069(15) .
C55 C56 1.386(8) .
C56 C57 1.391(7) .
C57 C58 1.393(7) .
C58 C59 1.412(8) .
C58 C60 1.522(7) .
O59 C218 1.197(18) .
C60 C61 1.536(8) .
C60 C79 1.542(8) .
C61 C66 1.383(8) .
C61 C62 1.394(8) .
C62 C63 1.376(9) .
C63 C64 1.385(9) .
C64 C65 1.384(8) .
C65 C66 1.397(8) .
C65 C67 1.545(8) .
O67 C200 1.265(13) .
C67 C83 1.526(8) .
C67 C68 1.534(8) .
O68 C203 1.16(2) .
C68 C73 1.382(8) .
C68 C69 1.408(8) .
O69 C211 1.291(9) .
C69 C70 1.374(8) .
O70 C215 1.361(16) .
C70 C71 1.393(8) .
O71 C254 1.234(18) .
C71 C72 1.393(8) .
C72 C73 1.392(7) .
C72 C74 1.529(7) .
O73 C301 1.258(17) .
N73 C303 1.127(18) .
C74 C89 1.539(8) .
C75 C76 1.532(9) .
C76 C77 1.520(11) .
C77 C78 1.496(17) .
C79 C80 1.508(9) .
C80 C81 1.528(10) .
C81 C82 1.459(11) .
C83 C84 1.515(11) .
C84 C87 1.39(4) .
C84 C85 1.48(2) .
C85 C86 1.49(3) .
C87 C88 1.72(7) .
C89 C90 1.526(8) .
C90 C91 1.519(9) .
C91 C92 1.556(11) .
C95 C96 1.391(7) .
C95 C100 1.391(8) .
C95 C122 1.532(8) .
C96 C97 1.359(8) .
N97 C411 1.081(13) .
C97 C98 1.397(8) .
C98 C99 1.393(7) .
C99 C100 1.399(8) .
C99 C101 1.526(8) .
C101 C102 1.532(8) .
C101 C123 1.535(7) .
C102 C103 1.397(8) .
C102 C107 1.396(8) .
C103 C104 1.397(9) .
C104 C105 1.381(8) .
C105 C106 1.397(8) .
C106 C107 1.388(8) .
C106 C108 1.546(8) .
C108 C109 1.520(8) .
C108 C130 1.547(7) .
C109 C110 1.389(8) .
C109 C114 1.402(8) .
C110 C111 1.392(8) .
C111 C112 1.392(8) .
C112 C113 1.411(7) .
C113 C114 1.376(8) .
C113 C115 1.536(8) .
C115 C116 1.536(7) .
C115 C136 1.547(7) .
C116 C117 1.380(7) .
C116 C121 1.412(7) .
C117 C118 1.391(7) .
C118 C119 1.376(7) .
C119 C120 1.388(7) .
C120 C121 1.401(7) .
C120 C122 1.514(7) .
C122 C140 1.546(8) .
C123 C126 1.416(11) .
C126 C127 1.535(13) .
C127 C128 1.471(13) .
C130 C131 1.540(9) .
C131 C134 1.516(15) .
C131 C132 1.54(3) .
C132 C135 1.46(8) .
C133 C134 1.57(4) .
C136 C137 1.538(9) .
C137 C138 1.525(10) .
C138 C139 1.445(13) .
C140 C141 1.38(2) .
C140 C144 1.491(16) .
C141 C142 1.49(3) .
C142 C145 1.46(3) .
C144 C145 1.652(19) .
C145 C146 1.50(3) .
C200 C263 1.457(15) .
C200 C201 1.489(15) .
C202 C203 1.44(3) .
C203 C204 1.55(3) .
C205 C206 1.451(16) .
C208 C209 1.374(16) .
C210 C211 1.214(9) .
C211 C220 1.186(9) .
N212 C402 1.119(18) .
C214 C215 1.444(17) .
C215 C216 1.425(17) .
C217 C218 1.41(2) .
C221 C254 1.385(19) .
N250 C251 1.212(18) .
N250 C305 1.191(18) .
C251 C252 1.44(3) .
C253 C254 1.406(18) .
C300 C301 1.382(18) .
C301 C302 1.372(18) .
C303 C304 1.465(19) .
C304 C305 1.483(19) .
C401 C402 1.386(19) .
C410 C411 1.471(16) .
C412 C413 1.415(12) .
