#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:54:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180114 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/12/7101286.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_7101286
loop_
_publ_author_name
'Robert M. McKinaly'
'Praveen K. Thallapally'
'J. L. Atwood'
_publ_section_title
;
Hexameric C-alkylpyrogallol[4]arene Molecular Capsules Sustained by
Metal-ion Coordination and Hydrogen Bonds
;
_journal_issue                   28
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b605204e
_journal_year                    2006
_chemical_formula_moiety         'C341.33 H403.33 Ga12 O137'
_chemical_formula_sum            'C341.33 H403.33 Ga12 O137'
_chemical_formula_weight         7534.57
_chemical_name_common
'C-pentylpyrogallol(4)arene gallium acetone adduct'
_chemical_name_systematic
;
C-pentylpyrogallol[4]arene gallium acetone adduct
;
_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                 104.993(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.332(5)
_cell_length_b                   28.646(5)
_cell_length_c                   29.686(5)
_cell_measurement_temperature    173(2)
_cell_volume                     21630(7)
_computing_structure_refinement  'SHELXH-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            150599
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.8544
_exptl_absorpt_correction_T_min  0.7371
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7839
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.469
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.445
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2311
_refine_ls_number_reflns         47676
_refine_ls_number_restraints     572
_refine_ls_restrained_S_all      1.442
_refine_ls_R_factor_all          0.1828
_refine_ls_R_factor_gt           0.1195
_refine_ls_shift/su_max          1.110
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3365
_refine_ls_wR_factor_ref         0.4081
_reflns_number_gt                27759
_reflns_number_total             47676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605204e.txt
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7101286
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
Ga1 Ga 0.33770(3) 0.05948(3) 0.18810(3) 0.0386(2) Uani 1 1 d . . .
Ga2 Ga 0.29920(3) 0.15934(3) 0.10021(3) 0.0372(2) Uani 1 1 d . . .
Ga3 Ga 0.41101(3) 0.17200(3) 0.20705(3) 0.0420(2) Uani 1 1 d . . .
Ga4 Ga 0.58676(3) 0.19304(3) 0.21147(3) 0.0378(2) Uani 1 1 d . . .
Ga5 Ga 0.66045(3) 0.20880(3) 0.11924(3) 0.0420(2) Uani 1 1 d . . .
Ga6 Ga 0.69696(3) 0.11077(3) 0.20779(3) 0.0378(2) Uani 1 1 d . . .
O1 O 0.36583(19) 0.02606(17) 0.24446(17) 0.0433(12) Uani 1 1 d . . .
O2 O 0.3824(2) 0.11262(17) 0.22062(18) 0.0459(13) Uani 1 1 d . . .
O3 O 0.46996(19) 0.15997(16) 0.26272(16) 0.0394(11) Uani 1 1 d . . .
O4 O 0.56317(18) 0.17184(15) 0.26602(16) 0.0351(10) Uani 1 1 d . . .
O5 O 0.6445(2) 0.14750(17) 0.23094(17) 0.0423(12) Uani 1 1 d . . .
O6 O 0.70905(18) 0.07821(16) 0.26564(16) 0.0363(10) Uani 1 1 d . . .
O7 O 0.74275(18) -0.00872(17) 0.26783(17) 0.0399(11) Uani 1 1 d . . .
H7H H 0.7499 -0.0227 0.2454 0.048 Uiso 1 1 calc R . .
O8 O 0.7093(2) -0.08742(18) 0.22198(19) 0.0493(13) Uani 1 1 d . . .
H8H H 0.6960 -0.1130 0.2110 0.059 Uiso 1 1 calc R . .
O9 O 0.6358(2) -0.14370(17) 0.24630(19) 0.0481(13) Uani 1 1 d . . .
H9H H 0.6512 -0.1462 0.2249 0.058 Uiso 1 1 calc R . .
O10 O 0.5289(2) -0.15286(19) 0.23160(19) 0.0539(14) Uani 1 1 d . . .
H10H H 0.5077 -0.1581 0.2056 0.065 Uiso 1 1 calc R . .
O11 O 0.4294(2) -0.1229(2) 0.19379(19) 0.0578(15) Uani 1 1 d . . .
H11H H 0.4486 -0.1420 0.1844 0.069 Uiso 1 1 calc R . .
O12 O 0.3800(2) -0.06322(18) 0.23738(19) 0.0490(13) Uani 1 1 d . . .
H12H H 0.3711 -0.0774 0.2117 0.059 Uiso 1 1 calc R . .
O13 O 0.7044(2) 0.19822(17) 0.07872(17) 0.0416(12) Uani 1 1 d . . .
O14 O 0.6879(2) 0.14925(17) 0.15027(18) 0.0423(12) Uani 1 1 d . . .
O15 O 0.74805(18) 0.07571(16) 0.18723(16) 0.0366(11) Uani 1 1 d . . .
O16 O 0.7445(2) -0.01737(18) 0.16632(17) 0.0424(12) Uani 1 1 d . . .
H16H H 0.7605 0.0054 0.1814 0.051 Uiso 1 1 calc R . .
O17 O 0.7012(2) -0.08770(18) 0.1126(2) 0.0479(13) Uani 1 1 d . . .
H17H H 0.6910 -0.1096 0.0936 0.057 Uiso 1 1 calc R . .
O18 O 0.7397(2) -0.12007(17) 0.04281(17) 0.0420(12) Uani 1 1 d . . .
H18H H 0.7546 -0.1275 0.0220 0.050 Uiso 1 1 calc R . .
O19 O 0.29845(18) 0.00760(17) 0.15670(16) 0.0389(11) Uani 1 1 d . . .
O20 O 0.30712(18) 0.09711(16) 0.13067(16) 0.0376(11) Uani 1 1 d . . .
O21 O 0.25145(17) 0.13044(16) 0.04832(16) 0.0345(10) Uani 1 1 d . . .
O22 O 0.6645(2) 0.0780(2) -0.1335(2) 0.0575(15) Uani 1 1 d . . .
H22H H 0.6829 0.0597 -0.1448 0.069 Uiso 1 1 calc R . .
O23 O 0.6175(2) 0.1387(3) -0.0885(2) 0.074(2) Uani 1 1 d . . .
H23H H 0.6053 0.1216 -0.1118 0.089 Uiso 1 1 calc R . .
O24 O 0.6693(2) 0.1863(2) -0.0147(2) 0.0588(16) Uani 1 1 d . . .
H24H H 0.6890 0.2003 0.0080 0.071 Uiso 1 1 calc R . .
O25 O 0.29392(18) 0.21917(15) 0.07230(17) 0.0396(11) Uani 1 1 d . . .
O26 O 0.35279(19) 0.18924(17) 0.15325(18) 0.0446(12) Uani 1 1 d . . .
O27 O 0.44175(18) 0.23408(17) 0.19924(17) 0.0419(12) Uani 1 1 d . . .
O28 O 0.53422(19) 0.24300(16) 0.19849(17) 0.0397(11) Uani 1 1 d . . .
O29 O 0.6100(2) 0.21741(18) 0.15828(19) 0.0473(13) Uani 1 1 d . C .
O30 O 0.6380(2) 0.26842(17) 0.09423(18) 0.0429(12) Uani 1 1 d . . .
O31 O 0.63333(19) 0.2816(2) 0.00636(19) 0.0511(14) Uani 1 1 d . . .
H31H H 0.6427 0.2622 -0.0112 0.061 Uiso 1 1 calc R . .
O32 O 0.5828(2) 0.2391(2) -0.0723(2) 0.0653(17) Uani 1 1 d . C .
H32H H 0.5629 0.2291 -0.0972 0.078 Uiso 1 1 calc R . .
O33 O 0.4805(2) 0.2598(2) -0.11676(19) 0.0589(15) Uani 1 1 d . . .
H33H H 0.5014 0.2402 -0.1229 0.071 Uiso 1 1 calc R . .
O34 O 0.3769(2) 0.24194(19) -0.12119(19) 0.0498(13) Uani 1 1 d . . .
H34H H 0.3609 0.2169 -0.1301 0.060 Uiso 1 1 calc R . .
O35 O 0.3024(2) 0.19439(19) -0.08985(19) 0.0510(13) Uani 1 1 d . C .
H35H H 0.3164 0.1888 -0.1117 0.061 Uiso 1 1 calc R . .
O36 O 0.26811(18) 0.22543(17) -0.01828(17) 0.0400(11) Uani 1 1 d . . .
H36H H 0.2613 0.2019 -0.0357 0.048 Uiso 1 1 calc R . .
O37 O 0.4001(2) 0.0450(2) 0.1622(2) 0.0562(15) Uani 1 1 d . . .
O38 O 0.2779(2) 0.0821(2) 0.2131(2) 0.0558(14) Uani 1 1 d . . .
O39 O 0.36398(19) 0.14265(19) 0.0767(2) 0.0481(13) Uani 1 1 d . . .
O40 O 0.2431(2) 0.1755(2) 0.1308(2) 0.0549(14) Uani 1 1 d . . .
O41 O 0.4463(2) 0.1420(2) 0.1660(2) 0.0618(16) Uani 1 1 d . . .
O42 O 0.3734(2) 0.2027(2) 0.2488(2) 0.0555(14) Uani 1 1 d . . .
O43 O 0.5425(2) 0.14683(19) 0.17245(19) 0.0535(14) Uani 1 1 d . . .
O44 O 0.63526(19) 0.23929(17) 0.25285(19) 0.0450(12) Uani 1 1 d . . .
O45 O 0.5998(2) 0.1740(2) 0.0741(2) 0.0635(16) Uani 1 1 d . . .
O46 O 0.7175(2) 0.23897(19) 0.1714(2) 0.0510(13) Uani 1 1 d . . .
O47 O 0.6363(2) 0.06998(19) 0.17560(19) 0.0509(13) Uani 1 1 d . . .
O48 O 0.7510(2) 0.16306(18) 0.2382(2) 0.0501(13) Uani 1 1 d . . .
O49 O 0.4860(3) -0.1770(3) 0.1411(3) 0.109(3) Uani 1 1 d . . .
O50 O 0.6464(4) -0.1543(3) 0.1594(3) 0.109(3) Uani 1 1 d . . .
O51 O 0.7225(2) 0.2034(2) 0.3111(2) 0.0645(17) Uani 1 1 d . . .
O52 O 0.8533(3) 0.1740(3) 0.2580(3) 0.087(2) Uani 1 1 d . . .
O53 O 0.6917(3) 0.3196(2) 0.2039(2) 0.0653(17) Uani 1 1 d . . .
O54 O 0.6064(3) 0.3214(2) 0.2828(3) 0.080(2) Uani 1 1 d . . .
O55 O 0.4002(3) 0.1800(3) 0.0119(3) 0.096(3) Uani 1 1 d . . .
O56 O 0.1793(6) 0.1071(6) 0.1562(7) 0.197(7) Uani 1 1 d . . .
O57 O 0.5147(6) -0.2318(6) 0.3140(5) 0.178(6) Uani 1 1 d . . .
O58 O 0.2470(9) -0.0193(16) 0.2677(14) 0.32(3) Uani 0.50 1 d P . .
O59 O 0.2691(4) 0.1960(7) 0.2193(5) 0.192(7) Uani 1 1 d . . .
O60 O 0.5107(8) 0.2681(6) 0.3235(8) 0.122(7) Uani 0.50 1 d P . .
O61 O 0.7708(11) 0.1623(10) -0.1766(8) 0.195(14) Uani 0.50 1 d P . .
O62 O 0.5871(8) 0.1207(7) -0.0022(6) 0.119(8) Uani 0.50 1 d P . .
O63 O 0.6362(6) -0.0073(12) 0.1298(15) 0.38(4) Uani 0.50 1 d P . .
O64 O 0.5592(8) -0.1136(7) 0.1124(7) 0.118(6) Uani 0.50 1 d P . .
O65 O 0.3985(8) -0.0158(8) 0.0943(7) 0.128(8) Uani 0.50 1 d P A 2
O66 O 0.3795(9) 0.0611(9) 0.0505(18) 0.32(3) Uani 0.50 1 d P B 1
O67 O 0.6187(4) -0.1000(6) 0.0402(5) 0.097(6) Uani 0.50 1 d P . .
O68 O 0.5383(14) 0.0864(7) 0.0893(6) 0.40(2) Uani 1 1 d . . .
O69 O 0.4802(5) -0.0157(4) 0.1800(4) 0.140(3) Uani 1 1 d D . .
O70 O 0.348(2) 0.3190(12) 0.240(2) 0.91(7) Uani 1 1 d . . .
O71 O 0.6000(10) 0.2322(6) 0.4495(10) 0.157(10) Uani 0.50 1 d P . .
O72 O 0.3082(12) -0.0112(12) 0.0100(15) 0.62(4) Uani 1 1 d . . .
O73 O 0.6730(9) 0.0604(7) 0.0498(8) 0.295(13) Uani 1 1 d . . .
O74 O 0.1416(10) 0.2323(8) 0.002(2) 0.37(4) Uani 0.50 1 d P . .
C1 C 0.4844(2) 0.0552(2) 0.3360(2) 0.0335(14) Uani 1 1 d . . .
H1 H 0.5075 0.0421 0.3630 0.040 Uiso 1 1 calc R . .
C2 C 0.4410(3) 0.0285(2) 0.3123(2) 0.0351(14) Uani 1 1 d . . .
C3 C 0.4080(3) 0.0493(3) 0.2732(2) 0.0376(15) Uani 1 1 d . . .
C4 C 0.4177(3) 0.0931(3) 0.2600(3) 0.0398(16) Uani 1 1 d . . .
C5 C 0.4612(3) 0.1173(2) 0.2823(2) 0.0401(16) Uani 1 1 d . . .
C5A C 0.4263(13) 0.3921(10) 0.1992(13) 0.083(7) Uani 0.33 1 d PDU C 2
H5A1 H 0.4367 0.3765 0.2300 0.100 Uiso 0.33 1 calc PR C 2
H5A2 H 0.3903 0.3818 0.1831 0.100 Uiso 0.33 1 calc PR C 2
C6 C 0.4954(2) 0.0989(2) 0.3226(2) 0.0320(14) Uani 1 1 d . . .
C6A C 0.427(2) 0.4455(11) 0.2057(19) 0.131(10) Uani 0.33 1 d PDU C 2
H6A1 H 0.3892 0.4527 0.1950 0.157 Uiso 0.33 1 calc PR C 2
H6A2 H 0.4352 0.4477 0.2401 0.157 Uiso 0.33 1 calc PR C 2
C7 C 0.5442(2) 0.1269(2) 0.3484(2) 0.0317(13) Uani 1 1 d DU . .
H7 H 0.5361 0.1606 0.3410 0.038 Uiso 1 1 calc R . .
C8 C 0.5565(3) 0.1220(3) 0.4011(2) 0.0365(15) Uani 1 1 d DU . .
H8A H 0.5889 0.1397 0.4155 0.044 Uiso 1 1 calc R . .
H8B H 0.5632 0.0887 0.4096 0.044 Uiso 1 1 calc R . .
C9 C 0.5114(3) 0.1399(3) 0.4212(2) 0.0438(17) Uani 1 1 d DU . .
H9A H 0.5067 0.1738 0.4149 0.053 Uiso 1 1 calc R . .
H9B H 0.4784 0.1240 0.4049 0.053 Uiso 1 1 calc R . .
C10 C 0.5214(4) 0.1316(3) 0.4726(3) 0.056(2) Uani 1 1 d DU . .
H10A H 0.5552 0.1466 0.4886 0.067 Uiso 1 1 calc R . .
H10B H 0.5255 0.0976 0.4785 0.067 Uiso 1 1 calc R . .
C11 C 0.4790(4) 0.1496(4) 0.4943(3) 0.077(3) Uani 1 1 d DU . .
H11A H 0.4739 0.1833 0.4872 0.092 Uiso 1 1 calc R . .
H11B H 0.4457 0.1335 0.4793 0.092 Uiso 1 1 calc R . .
C12 C 0.4897(7) 0.1433(5) 0.5455(4) 0.124(6) Uani 1 1 d DU . .
H12A H 0.5039 0.1120 0.5540 0.186 Uiso 1 1 calc R . .
H12B H 0.4569 0.1471 0.5550 0.186 Uiso 1 1 calc R . .
H12C H 0.5153 0.1667 0.5614 0.186 Uiso 1 1 calc R . .
C13 C 0.6257(3) 0.0783(2) 0.3469(2) 0.0335(14) Uani 1 1 d . . .
H13 H 0.6220 0.0625 0.3740 0.040 Uiso 1 1 calc R . .
C14 C 0.5901(3) 0.1143(2) 0.3286(2) 0.0342(14) Uani 1 1 d . . .
C15 C 0.5962(3) 0.1368(2) 0.2889(2) 0.0337(14) Uani 1 1 d . . .
C16 C 0.6374(3) 0.1245(2) 0.2703(2) 0.0354(15) Uani 1 1 d . . .
C17 C 0.6720(3) 0.0882(2) 0.2878(2) 0.0349(15) Uani 1 1 d . . .
C18 C 0.6662(2) 0.0646(2) 0.3275(2) 0.0324(14) Uani 1 1 d . . .
C19 C 0.7037(3) 0.0239(2) 0.3470(2) 0.0331(14) Uani 1 1 d DU . .
H19 H 0.7382 0.0320 0.3407 0.040 Uiso 1 1 calc R . .
C20 C 0.7149(3) 0.0176(3) 0.4001(2) 0.0398(16) Uani 1 1 d DU . .
H20A H 0.7236 0.0484 0.4153 0.048 Uiso 1 1 calc R . .
H20B H 0.6826 0.0061 0.4077 0.048 Uiso 1 1 calc R . .
C21 C 0.7589(3) -0.0155(3) 0.4194(3) 0.059(2) Uani 1 1 d DU . .
H21A H 0.7526 -0.0443 0.4003 0.071 Uiso 1 1 calc R . .
H21B H 0.7918 -0.0014 0.4156 0.071 Uiso 1 1 calc R . .
C22 C 0.7671(6) -0.0290(7) 0.4691(4) 0.142(6) Uani 1 1 d DU . .
H22A H 0.7511 -0.0604 0.4673 0.170 Uiso 1 1 calc R . .
H22B H 0.8055 -0.0343 0.4798 0.170 Uiso 1 1 calc R . .
C23 C 0.7570(8) -0.0123(8) 0.5009(5) 0.172(8) Uani 1 1 d DU . .
H23A H 0.7198 -0.0024 0.4900 0.206 Uiso 1 1 calc R . .
H23B H 0.7780 0.0167 0.5073 0.206 Uiso 1 1 calc R . .
C24 C 0.7622(7) -0.0352(9) 0.5494(5) 0.186(10) Uani 1 1 d DU . .
H24A H 0.7780 -0.0663 0.5500 0.279 Uiso 1 1 calc R . .
H24B H 0.7273 -0.0381 0.5551 0.279 Uiso 1 1 calc R . .
H24C H 0.7846 -0.0157 0.5737 0.279 Uiso 1 1 calc R . .
C25 C 0.6470(3) -0.0492(2) 0.3313(2) 0.0353(15) Uani 1 1 d . . .
H25 H 0.6316 -0.0400 0.3555 0.042 Uiso 1 1 calc R . .
C26 C 0.6858(3) -0.0199(2) 0.3206(2) 0.0367(15) Uani 1 1 d . . .
C27 C 0.7052(3) -0.0340(2) 0.2830(2) 0.0345(14) Uani 1 1 d . . .
C28 C 0.6892(3) -0.0746(2) 0.2585(2) 0.0375(15) Uani 1 1 d . . .
C29 C 0.6518(3) -0.1039(3) 0.2710(3) 0.0426(17) Uani 1 1 d . . .
C30 C 0.6307(3) -0.0911(3) 0.3076(2) 0.0377(15) Uani 1 1 d . . .
C31 C 0.5901(3) -0.1228(2) 0.3222(2) 0.0372(15) Uani 1 1 d DU . .
H31 H 0.5930 -0.1542 0.3084 0.045 Uiso 1 1 calc R . .
C32 C 0.6026(3) -0.1298(3) 0.3744(2) 0.0410(16) Uani 1 1 d DU . .
H32A H 0.5755 -0.1505 0.3816 0.049 Uiso 1 1 calc R . .
H32B H 0.6006 -0.0993 0.3895 0.049 Uiso 1 1 calc R . .
C33 C 0.6570(3) -0.1512(3) 0.3952(3) 0.0497(18) Uani 1 1 d DU . .
H33A H 0.6595 -0.1807 0.3786 0.060 Uiso 1 1 calc R . .
H33B H 0.6839 -0.1296 0.3893 0.060 Uiso 1 1 calc R . .
C34 C 0.6699(3) -0.1614(3) 0.4470(3) 0.0517(19) Uani 1 1 d DU . .
H34A H 0.6438 -0.1838 0.4532 0.062 Uiso 1 1 calc R . .
H34B H 0.6671 -0.1322 0.4640 0.062 Uiso 1 1 calc R . .
C35 C 0.7248(4) -0.1816(3) 0.4655(3) 0.062(2) Uani 1 1 d DU . .
H35A H 0.7276 -0.2103 0.4477 0.074 Uiso 1 1 calc R . .
H35B H 0.7506 -0.1588 0.4594 0.074 Uiso 1 1 calc R . .
C36 C 0.7396(5) -0.1931(5) 0.5162(4) 0.111(5) Uani 1 1 d DU . .
H36A H 0.7396 -0.1646 0.5344 0.167 Uiso 1 1 calc R . .
H36B H 0.7748 -0.2071 0.5247 0.167 Uiso 1 1 calc R . .
H36C H 0.7141 -0.2153 0.5228 0.167 Uiso 1 1 calc R . .
C37 C 0.5080(3) -0.0733(2) 0.3222(2) 0.0369(15) Uani 1 1 d . . .
H37 H 0.5264 -0.0618 0.3519 0.044 Uiso 1 1 calc R . .
C38 C 0.5341(3) -0.1057(2) 0.3001(2) 0.0371(15) Uani 1 1 d . . .
C39 C 0.5064(3) -0.1221(3) 0.2566(3) 0.0421(17) Uani 1 1 d . . .
C40 C 0.4551(3) -0.1070(3) 0.2368(3) 0.0456(18) Uani 1 1 d . . .
C41 C 0.4313(3) -0.0747(3) 0.2601(3) 0.0408(16) Uani 1 1 d . . .
C41A C 0.2614(10) 0.3819(8) -0.0027(10) 0.064(6) Uani 0.33 1 d PDU C 2
H41A H 0.2733 0.3793 -0.0316 0.077 Uiso 0.33 1 calc PR C 2
H41B H 0.2577 0.4156 0.0035 0.077 Uiso 0.33 1 calc PR C 2
C42 C 0.4574(3) -0.0572(2) 0.3032(2) 0.0369(15) Uani 1 1 d . . .
C42A C 0.2089(9) 0.3596(11) -0.0107(13) 0.083(7) Uani 0.33 1 d PDU C 2
H42A H 0.1848 0.3758 -0.0373 0.099 Uiso 0.33 1 calc PR C 2
H42B H 0.2122 0.3270 -0.0205 0.099 Uiso 0.33 1 calc PR C 2
C43 C 0.4302(3) -0.0212(2) 0.3270(2) 0.0353(14) Uani 1 1 d DU . .
H43 H 0.3915 -0.0266 0.3151 0.042 Uiso 1 1 calc R . .
C43A C 0.1839(11) 0.3587(12) 0.0275(10) 0.092(7) Uani 0.33 1 d PDU C 2
H43A H 0.1595 0.3854 0.0246 0.110 Uiso 0.33 1 calc PR C 2
H43B H 0.1631 0.3296 0.0258 0.110 Uiso 0.33 1 calc PR C 2
C44 C 0.4435(3) -0.0270(3) 0.3799(2) 0.0404(16) Uani 1 1 d DU . .
H44A H 0.4386 -0.0602 0.3872 0.048 Uiso 1 1 calc R . .
H44B H 0.4811 -0.0193 0.3931 0.048 Uiso 1 1 calc R . .
C45 C 0.4111(3) 0.0028(3) 0.4035(2) 0.0443(17) Uani 1 1 d DU . .
H45A H 0.3735 -0.0051 0.3907 0.053 Uiso 1 1 calc R . .
H45B H 0.4158 0.0360 0.3962 0.053 Uiso 1 1 calc R . .
C46 C 0.4254(3) -0.0034(3) 0.4560(3) 0.058(2) Uani 1 1 d DU . .
H46A H 0.4623 0.0065 0.4689 0.069 Uiso 1 1 calc R . .
H46B H 0.4230 -0.0369 0.4632 0.069 Uiso 1 1 calc R . .
C47 C 0.3897(4) 0.0247(3) 0.4800(3) 0.062(2) Uani 1 1 d DU . .
H47A H 0.3934 0.0583 0.4740 0.075 Uiso 1 1 calc R . .
H47B H 0.3526 0.0158 0.4659 0.075 Uiso 1 1 calc R . .
C48 C 0.4024(5) 0.0166(5) 0.5320(3) 0.094(4) Uani 1 1 d DU . .
H48A H 0.4009 -0.0169 0.5383 0.142 Uiso 1 1 calc R . .
H48B H 0.3767 0.0331 0.5449 0.142 Uiso 1 1 calc R . .
H48C H 0.4377 0.0284 0.5467 0.142 Uiso 1 1 calc R . .
C49 C 0.8045(3) 0.1064(2) 0.0908(2) 0.0360(15) Uani 1 1 d . . .
H49 H 0.8303 0.0959 0.0760 0.043 Uiso 1 1 calc R . .
C50 C 0.7750(3) 0.1453(2) 0.0725(2) 0.0354(15) Uani 1 1 d . . .
C51 C 0.7366(3) 0.1606(2) 0.0936(2) 0.0382(15) Uani 1 1 d . . .
C52 C 0.7284(3) 0.1357(2) 0.1306(2) 0.0387(16) Uani 1 1 d . . .
C53 C 0.7590(3) 0.0975(2) 0.1495(2) 0.0342(14) Uani 1 1 d . . .
C54 C 0.7987(3) 0.0819(2) 0.1294(2) 0.0343(14) Uani 1 1 d . . .
C55 C 0.8312(2) 0.0396(2) 0.1489(2) 0.0356(14) Uani 1 1 d DU . .
H55 H 0.8270 0.0349 0.1811 0.043 Uiso 1 1 calc R . .
C56 C 0.8901(3) 0.0469(3) 0.1543(3) 0.0463(18) Uani 1 1 d DU . .
H56A H 0.9092 0.0179 0.1666 0.056 Uiso 1 1 calc R . .
H56B H 0.8961 0.0531 0.1233 0.056 Uiso 1 1 calc R . .
C57 C 0.9123(3) 0.0869(3) 0.1866(3) 0.058(2) Uani 1 1 d DU . .
H57A H 0.9057 0.0811 0.2175 0.070 Uiso 1 1 calc R . .
H57B H 0.8940 0.1161 0.1740 0.070 Uiso 1 1 calc R . .
C58 C 0.9714(4) 0.0927(6) 0.1924(6) 0.118(5) Uani 1 1 d DU . .
H58A H 0.9785 0.0950 0.1613 0.142 Uiso 1 1 calc R . .
H58B H 0.9902 0.0650 0.2084 0.142 Uiso 1 1 calc R . .
C59 C 0.9928(6) 0.1382(6) 0.2218(6) 0.141(6) Uani 1 1 d DU . .
H59A H 1.0283 0.1460 0.2184 0.170 Uiso 1 1 calc R . .
H59B H 0.9692 0.1649 0.2098 0.170 Uiso 1 1 calc R . .
C60 C 0.9954(11) 0.1299(10) 0.2737(7) 0.245(13) Uani 1 1 d DU . .
H60A H 0.9725 0.1036 0.2765 0.367 Uiso 1 1 calc R . .
H60B H 0.9835 0.1580 0.2868 0.367 Uiso 1 1 calc R . .
H60C H 1.0316 0.1228 0.2908 0.367 Uiso 1 1 calc R . .
C61 C 0.8278(3) -0.0204(2) 0.0837(2) 0.0347(14) Uani 1 1 d . . .
H61 H 0.8561 -0.0039 0.0768 0.042 Uiso 1 1 calc R . .
C62 C 0.8086(2) -0.0042(2) 0.1211(2) 0.0329(14) Uani 1 1 d . . .
C63 C 0.7665(3) -0.0279(2) 0.1302(2) 0.0346(14) Uani 1 1 d . . .
C64 C 0.7435(3) -0.0661(2) 0.1028(3) 0.0375(15) Uani 1 1 d . . .
C65 C 0.7640(3) -0.0821(2) 0.0665(2) 0.0335(14) Uani 1 1 d . . .
C66 C 0.8082(3) -0.0586(2) 0.0566(2) 0.0335(14) Uani 1 1 d . . .
C67 C 0.8287(2) -0.0753(2) 0.0165(2) 0.0317(14) Uani 1 1 d DU . .
H67 H 0.8253 -0.1101 0.0154 0.038 Uiso 1 1 calc R . .
C68 C 0.8863(2) -0.0641(3) 0.0233(2) 0.0385(15) Uani 1 1 d DU . .
H68A H 0.9060 -0.0770 0.0538 0.046 Uiso 1 1 calc R . .
H68B H 0.8905 -0.0297 0.0249 0.046 Uiso 1 1 calc R . .
C69 C 0.9116(3) -0.0827(3) -0.0147(3) 0.056(2) Uani 1 1 d DU . .
H69A H 0.9067 -0.1170 -0.0171 0.067 Uiso 1 1 calc R . .
H69B H 0.8929 -0.0690 -0.0451 0.067 Uiso 1 1 calc R . .
C70 C 0.9685(3) -0.0721(4) -0.0057(3) 0.061(2) Uani 1 1 d DU . .
H70A H 0.9876 -0.0895 0.0224 0.073 Uiso 1 1 calc R . .
H70B H 0.9737 -0.0384 0.0013 0.073 Uiso 1 1 calc R . .
C71 C 0.9930(3) -0.0836(5) -0.0447(4) 0.077(3) Uani 1 1 d DU . .
H71A H 0.9740 -0.0665 -0.0730 0.093 Uiso 1 1 calc R . .
H71B H 0.9885 -0.1174 -0.0515 0.093 Uiso 1 1 calc R . .
C72 C 1.0509(4) -0.0717(5) -0.0343(5) 0.093(4) Uani 1 1 d DU . .
H72A H 1.0600 -0.0495 -0.0083 0.140 Uiso 1 1 calc R . .
H72B H 1.0584 -0.0576 -0.0619 0.140 Uiso 1 1 calc R . .
H72C H 1.0718 -0.1002 -0.0259 0.140 Uiso 1 1 calc R . .
C73 C 0.8003(3) -0.0103(2) -0.0448(2) 0.0350(14) Uani 1 1 d . . .
H73 H 0.8245 0.0100 -0.0248 0.042 Uiso 1 1 calc R . .
C74 C 0.7955(2) -0.0566(2) -0.0302(2) 0.0326(14) Uani 1 1 d . . .
C75 C 0.2658(3) 0.0223(2) 0.1155(2) 0.0343(14) Uani 1 1 d . . .
C76 C 0.2710(2) 0.0680(2) 0.1019(2) 0.0343(14) Uani 1 1 d . . .
C77 C 0.2413(2) 0.0855(2) 0.0595(2) 0.0333(14) Uani 1 1 d . . .
C78 C 0.7707(3) 0.0065(2) -0.0875(2) 0.0330(14) Uani 1 1 d . . .
C79 C 0.7780(3) 0.0571(2) -0.1029(2) 0.0351(14) Uani 1 1 d DU . .
H79 H 0.7599 0.0588 -0.1369 0.042 Uiso 1 1 calc R . .
C80 C 0.8352(3) 0.0689(3) -0.0983(3) 0.0452(17) Uani 1 1 d DU . .
H80A H 0.8552 0.0646 -0.0654 0.054 Uiso 1 1 calc R . .
H80B H 0.8378 0.1023 -0.1062 0.054 Uiso 1 1 calc R . .
C81 C 0.8603(3) 0.0394(3) -0.1293(3) 0.057(2) Uani 1 1 d DU . .
H81A H 0.8575 0.0060 -0.1217 0.068 Uiso 1 1 calc R . .
H81B H 0.8410 0.0442 -0.1623 0.068 Uiso 1 1 calc R . .
C82 C 0.9174(3) 0.0515(4) -0.1233(4) 0.071(3) Uani 1 1 d DU . .
H82A H 0.9202 0.0857 -0.1271 0.086 Uiso 1 1 calc R . .
H82B H 0.9370 0.0436 -0.0910 0.086 Uiso 1 1 calc R . .
C83 C 0.9431(4) 0.0276(5) -0.1564(5) 0.100(4) Uani 1 1 d DU . .
H83A H 0.9437 -0.0064 -0.1503 0.120 Uiso 1 1 calc R . .
H83B H 0.9214 0.0328 -0.1886 0.120 Uiso 1 1 calc R . .
C84 C 0.9974(5) 0.0435(7) -0.1531(6) 0.147(7) Uani 1 1 d DU . .
H84A H 0.9983 0.0777 -0.1534 0.221 Uiso 1 1 calc R . .
H84B H 1.0089 0.0315 -0.1797 0.221 Uiso 1 1 calc R . .
H84C H 1.0209 0.0320 -0.1241 0.221 Uiso 1 1 calc R . .
C85 C 0.7762(3) 0.1161(2) -0.0381(2) 0.0390(16) Uani 1 1 d . . .
H85 H 0.8129 0.1109 -0.0261 0.047 Uiso 1 1 calc R . .
C86 C 0.7494(3) 0.0915(2) -0.0785(2) 0.0336(14) Uani 1 1 d . . .
C87 C 0.6957(3) 0.0993(3) -0.0946(3) 0.0437(17) Uani 1 1 d . . .
C88 C 0.6702(3) 0.1308(3) -0.0723(3) 0.0463(18) Uani 1 1 d . . .
C89 C 0.6988(3) 0.1547(3) -0.0329(3) 0.0431(17) Uani 1 1 d . . .
C90 C 0.7516(3) 0.1472(2) -0.0153(2) 0.0369(15) Uani 1 1 d . . .
C91 C 0.7834(3) 0.1723(3) 0.0299(2) 0.0387(15) Uani 1 1 d DU . .
H91 H 0.7675 0.2039 0.0303 0.046 Uiso 1 1 calc R . .
C92 C 0.8409(3) 0.1797(3) 0.0311(3) 0.0462(17) Uani 1 1 d DU . .
H92A H 0.8581 0.1489 0.0317 0.055 Uiso 1 1 calc R . .
H92B H 0.8430 0.1959 0.0022 0.055 Uiso 1 1 calc R . .
C93 C 0.8704(4) 0.2077(3) 0.0725(3) 0.065(2) Uani 1 1 d DU . .
H93A H 0.8676 0.1917 0.1014 0.078 Uiso 1 1 calc R . .
H93B H 0.8534 0.2386 0.0717 0.078 Uiso 1 1 calc R . .
C94 C 0.9283(5) 0.2150(7) 0.0750(6) 0.144(6) Uani 1 1 d DU . .
H94A H 0.9389 0.2434 0.0941 0.173 Uiso 1 1 calc R . .
H94B H 0.9471 0.1887 0.0937 0.173 Uiso 1 1 calc R . .
C95 C 0.9492(6) 0.2193(9) 0.0388(9) 0.197(9) Uani 1 1 d DU . .
H95A H 0.9331 0.2470 0.0206 0.237 Uiso 1 1 calc R . .
H95B H 0.9387 0.1917 0.0186 0.237 Uiso 1 1 calc R . .
C96 C 1.0106(5) 0.2244(6) 0.0494(9) 0.162(8) Uani 1 1 d DU . .
H96A H 1.0240 0.2407 0.0791 0.243 Uiso 1 1 calc R . .
H96B H 1.0196 0.2423 0.0244 0.243 Uiso 1 1 calc R . .
H96C H 1.0267 0.1934 0.0513 0.243 Uiso 1 1 calc R . .
C97 C 0.3866(3) 0.3169(2) 0.1039(2) 0.0351(15) Uani 1 1 d . . .
H97 H 0.3937 0.3467 0.0927 0.042 Uiso 1 1 calc R . .
C98 C 0.3431(3) 0.2924(2) 0.0787(2) 0.0358(15) Uani 1 1 d . . .
C99 C 0.3334(3) 0.2479(2) 0.0961(2) 0.0365(15) Uani 1 1 d . . .
C100 C 0.3649(3) 0.2320(2) 0.1368(3) 0.0388(16) Uani 1 1 d . . .
C101 C 0.4101(3) 0.2564(2) 0.1606(2) 0.0407(16) Uani 1 1 d . . .
C102 C 0.4210(3) 0.2999(2) 0.1452(2) 0.0374(15) Uani 1 1 d . . .
C103 C 0.4706(3) 0.3264(2) 0.1700(3) 0.0397(16) Uani 1 1 d DU C .
H103 H 0.4803 0.3149 0.2029 0.048 Uiso 1 1 calc R . .
C104 C 0.4610(3) 0.3797(2) 0.1728(3) 0.0464(17) Uani 1 1 d DU . .
C105 C 0.5027(5) 0.4050(4) 0.2055(5) 0.052(3) Uani 0.67 1 d PDU C 1
H10C H 0.5371 0.3947 0.2013 0.063 Uiso 0.67 1 calc PR C 1
H10D H 0.5018 0.3970 0.2377 0.063 Uiso 0.67 1 calc PR C 1
C106 C 0.4980(9) 0.4577(5) 0.1991(9) 0.126(7) Uani 0.67 1 d PDU C 1
H10E H 0.5077 0.4656 0.1700 0.151 Uiso 0.67 1 calc PR C 1
H10F H 0.5245 0.4723 0.2251 0.151 Uiso 0.67 1 calc PR C 1
C107 C 0.4452(10) 0.4804(5) 0.1969(9) 0.176(7) Uani 1 1 d DU . .
C108 C 0.4452(13) 0.5340(6) 0.1907(14) 0.297(16) Uani 1 1 d DU C .
H10G H 0.4403 0.5415 0.1577 0.445 Uiso 1 1 calc R . .
H10I H 0.4787 0.5468 0.2089 0.445 Uiso 1 1 calc R . .
H10J H 0.4164 0.5476 0.2017 0.445 Uiso 1 1 calc R . .
C109 C 0.5300(3) 0.3382(2) 0.1153(3) 0.0395(16) Uani 1 1 d . C .
H109 H 0.5112 0.3661 0.1046 0.047 Uiso 1 1 calc R . .
C110 C 0.5159(3) 0.3136(2) 0.1500(2) 0.0361(15) Uani 1 1 d . . .
C111 C 0.5439(3) 0.2721(2) 0.1653(3) 0.0383(15) Uani 1 1 d . C .
C112 C 0.5835(3) 0.2589(3) 0.1448(3) 0.0443(17) Uani 1 1 d . . .
C113 C 0.5975(3) 0.2848(2) 0.1112(3) 0.0378(15) Uani 1 1 d . C .
C114 C 0.5693(3) 0.3253(2) 0.0951(2) 0.0363(15) Uani 1 1 d . . .
C115 C 0.5818(3) 0.3508(2) 0.0536(3) 0.0374(15) Uani 1 1 d DU C .
H115 H 0.6204 0.3470 0.0575 0.045 Uiso 1 1 calc R . .
C116 C 0.5714(3) 0.4028(2) 0.0511(3) 0.0442(17) Uani 1 1 d DU . .
H11C H 0.5928 0.4177 0.0798 0.053 Uiso 1 1 calc R C .
H11D H 0.5339 0.4083 0.0498 0.053 Uiso 1 1 calc R . .
C117 C 0.5840(4) 0.4260(3) 0.0086(3) 0.058(2) Uani 1 1 d DU C .
H11E H 0.6206 0.4179 0.0086 0.070 Uiso 1 1 calc R . .
H11F H 0.5606 0.4124 -0.0200 0.070 Uiso 1 1 calc R . .
C118 C 0.5784(3) 0.4778(3) 0.0061(3) 0.056(2) Uani 1 1 d DU . .
H11G H 0.6044 0.4919 0.0328 0.067 Uiso 1 1 calc R C .
H11I H 0.5429 0.4864 0.0089 0.067 Uiso 1 1 calc R . .
C119 C 0.5863(4) 0.4981(3) -0.0396(4) 0.079(3) Uani 1 1 d DU C .
H11J H 0.6207 0.4877 -0.0437 0.095 Uiso 1 1 calc R . .
H11K H 0.5585 0.4862 -0.0663 0.095 Uiso 1 1 calc R . .
C120 C 0.5846(5) 0.5509(3) -0.0391(5) 0.100(4) Uani 1 1 d DU . .
H12D H 0.5515 0.5612 -0.0330 0.150 Uiso 1 1 calc R C .
H12E H 0.5869 0.5629 -0.0695 0.150 Uiso 1 1 calc R . .
H12F H 0.6142 0.5628 -0.0146 0.150 Uiso 1 1 calc R . .
C121 C 0.5021(3) 0.3363(2) -0.0158(3) 0.0393(16) Uani 1 1 d . C .
H121 H 0.4832 0.3582 -0.0025 0.047 Uiso 1 1 calc R . .
C122 C 0.5549(3) 0.3260(2) 0.0084(2) 0.0383(16) Uani 1 1 d . . .
C123 C 0.5800(3) 0.2934(3) -0.0125(3) 0.0439(17) Uani 1 1 d . C .
C124 C 0.5568(3) 0.2721(3) -0.0532(3) 0.0460(18) Uani 1 1 d . . .
C125 C 0.5043(3) 0.2827(3) -0.0767(3) 0.0465(18) Uani 1 1 d . C .
C126 C 0.4772(3) 0.3159(3) -0.0574(3) 0.0426(17) Uani 1 1 d . . .
C127 C 0.4207(3) 0.3290(3) -0.0828(3) 0.0422(16) Uani 1 1 d DU C .
H127 H 0.4154 0.3183 -0.1157 0.051 Uiso 1 1 calc R . .
C128 C 0.4109(3) 0.3811(3) -0.0849(3) 0.0484(18) Uani 1 1 d DU . .
H12G H 0.4196 0.3937 -0.0527 0.058 Uiso 1 1 calc R C .
H12I H 0.3731 0.3869 -0.0991 0.058 Uiso 1 1 calc R . .
C129 C 0.4438(4) 0.4071(3) -0.1133(4) 0.074(3) Uani 1 1 d DU C .
H12J H 0.4815 0.4044 -0.0968 0.089 Uiso 1 1 calc R . .
H12K H 0.4386 0.3916 -0.1440 0.089 Uiso 1 1 calc R . .
C130 C 0.4304(6) 0.4576(4) -0.1212(5) 0.103(4) Uani 1 1 d DU . .
H13A H 0.4337 0.4724 -0.0905 0.124 Uiso 1 1 calc R C .
H13B H 0.4570 0.4721 -0.1350 0.124 Uiso 1 1 calc R . .
C131 C 0.3798(8) 0.4684(6) -0.1502(6) 0.145(6) Uani 1 1 d DU C .
H13C H 0.3744 0.5025 -0.1484 0.174 Uiso 1 1 calc R . .
H13D H 0.3533 0.4530 -0.1369 0.174 Uiso 1 1 calc R . .
C132 C 0.3683(7) 0.4552(8) -0.2011(6) 0.170(8) Uani 1 1 d DU . .
H13E H 0.3381 0.4732 -0.2190 0.255 Uiso 1 1 calc R C .
H13F H 0.3603 0.4218 -0.2046 0.255 Uiso 1 1 calc R . .
H13G H 0.3991 0.4621 -0.2128 0.255 Uiso 1 1 calc R . .
C133 C 0.3637(3) 0.3168(2) -0.0254(3) 0.0378(15) Uani 1 1 d . C .
H133 H 0.3782 0.3447 -0.0100 0.045 Uiso 1 1 calc R . .
C134 C 0.3808(3) 0.3017(2) -0.0630(3) 0.0381(16) Uani 1 1 d . . .
C135 C 0.3602(3) 0.2600(3) -0.0845(2) 0.0433(17) Uani 1 1 d . C .
C136 C 0.3223(3) 0.2353(2) -0.0682(3) 0.0392(16) Uani 1 1 d . . .
C137 C 0.3056(3) 0.2523(2) -0.0311(3) 0.0388(16) Uani 1 1 d . C .
C138 C 0.3261(3) 0.2930(2) -0.0091(2) 0.0339(14) Uani 1 1 d . . .
C139 C 0.3068(3) 0.3108(2) 0.0333(2) 0.0355(14) Uani 1 1 d DU C .
H139 H 0.2715 0.2966 0.0304 0.043 Uiso 1 1 calc R . .
C140 C 0.2995(3) 0.3636(2) 0.0333(3) 0.0493(18) Uani 1 1 d DU . .
C141 C 0.2735(5) 0.3804(4) 0.0683(5) 0.057(3) Uani 0.67 1 d PDU C 1
H14A H 0.2684 0.4144 0.0634 0.068 Uiso 0.67 1 calc PR C 1
H14B H 0.2988 0.3762 0.0991 0.068 Uiso 0.67 1 calc PR C 1
C142 C 0.2226(6) 0.3609(7) 0.0721(7) 0.093(5) Uani 0.67 1 d PDU . .
C143 C 0.1957(9) 0.3863(8) 0.1008(11) 0.140(8) Uani 0.67 1 d PDU C 1
H14C H 0.1868 0.4175 0.0868 0.168 Uiso 0.67 1 calc PR C 1
H14D H 0.2207 0.3910 0.1317 0.168 Uiso 0.67 1 calc PR C 1
C144 C 0.1472(10) 0.3657(10) 0.1085(13) 0.188(14) Uani 0.67 1 d PDU C 1
H14E H 0.1200 0.3648 0.0789 0.283 Uiso 0.67 1 calc PR C 1
H14F H 0.1349 0.3848 0.1310 0.283 Uiso 0.67 1 calc PR C 1
H14G H 0.1545 0.3340 0.1208 0.283 Uiso 0.67 1 calc PR C 1
C145 C 0.6914(5) 0.2053(5) 0.3788(4) 0.095(4) Uani 1 1 d . . .
H14H H 0.6569 0.2134 0.3582 0.142 Uiso 1 1 calc R . .
H14I H 0.7073 0.2332 0.3958 0.142 Uiso 1 1 calc R . .
H14J H 0.6870 0.1813 0.4010 0.142 Uiso 1 1 calc R . .
C146 C 0.7261(4) 0.1872(4) 0.3503(3) 0.068(3) Uani 1 1 d . . .
C147 C 0.7615(5) 0.1501(4) 0.3703(4) 0.103(5) Uani 1 1 d . . .
H14K H 0.7814 0.1405 0.3482 0.155 Uiso 1 1 calc R . .
H14L H 0.7413 0.1234 0.3771 0.155 Uiso 1 1 calc R . .
H14M H 0.7858 0.1609 0.3992 0.155 Uiso 1 1 calc R . .
C148 C 0.8491(6) 0.2289(7) 0.1963(6) 0.136(6) Uani 1 1 d . . .
H14N H 0.8324 0.2038 0.1751 0.203 Uiso 1 1 calc R . .
H14O H 0.8768 0.2434 0.1845 0.203 Uiso 1 1 calc R . .
H14P H 0.8227 0.2524 0.1982 0.203 Uiso 1 1 calc R . .
C149 C 0.8714(4) 0.2100(4) 0.2415(4) 0.071(3) Uani 1 1 d . . .
C150 C 0.9150(5) 0.2382(6) 0.2719(5) 0.117(5) Uani 1 1 d . . .
H15A H 0.9012 0.2683 0.2789 0.176 Uiso 1 1 calc R . .
H15B H 0.9425 0.2433 0.2557 0.176 Uiso 1 1 calc R . .
H15C H 0.9299 0.2213 0.3011 0.176 Uiso 1 1 calc R . .
C151 C 0.6626(4) 0.3981(4) 0.1953(4) 0.081(3) Uani 1 1 d . . .
H15D H 0.6396 0.3877 0.2146 0.121 Uiso 1 1 calc R . .
H15E H 0.6413 0.4132 0.1670 0.121 Uiso 1 1 calc R . .
H15F H 0.6885 0.4203 0.2129 0.121 Uiso 1 1 calc R . .
C152 C 0.6906(3) 0.3565(3) 0.1819(3) 0.056(2) Uani 1 1 d . . .
C153 C 0.7171(4) 0.3605(4) 0.1451(4) 0.076(3) Uani 1 1 d . . .
H15G H 0.7421 0.3865 0.1520 0.114 Uiso 1 1 calc R . .
H15H H 0.6911 0.3664 0.1154 0.114 Uiso 1 1 calc R . .
H15I H 0.7359 0.3315 0.1429 0.114 Uiso 1 1 calc R . .
C154 C 0.6193(6) 0.3973(5) 0.3169(7) 0.136(7) Uani 1 1 d . . .
H15J H 0.6328 0.4212 0.2994 0.203 Uiso 1 1 calc R . .
H15K H 0.6325 0.4034 0.3504 0.203 Uiso 1 1 calc R . .
H15L H 0.5808 0.3983 0.3083 0.203 Uiso 1 1 calc R . .
C155 C 0.6379(4) 0.3488(3) 0.3055(4) 0.072(3) Uani 1 1 d . . .
C156 C 0.6957(4) 0.3387(4) 0.3207(5) 0.087(4) Uani 1 1 d . . .
H15M H 0.7014 0.3050 0.3194 0.131 Uiso 1 1 calc R . .
H15N H 0.7099 0.3497 0.3527 0.131 Uiso 1 1 calc R . .
H15O H 0.7135 0.3547 0.2999 0.131 Uiso 1 1 calc R . .
C157 C 0.4625(5) 0.2322(4) 0.0570(5) 0.096(4) Uani 1 1 d . . .
H15P H 0.4352 0.2552 0.0580 0.144 Uiso 1 1 calc R . .
H15Q H 0.4936 0.2483 0.0525 0.144 Uiso 1 1 calc R . .
H15R H 0.4719 0.2148 0.0865 0.144 Uiso 1 1 calc R . .
C158 C 0.4425(5) 0.1997(4) 0.0182(4) 0.077(3) Uani 1 1 d . . .
C159 C 0.4761(7) 0.1949(7) -0.0142(6) 0.149(7) Uani 1 1 d . . .
H15S H 0.5083 0.2132 -0.0027 0.223 Uiso 1 1 calc R . .
H15T H 0.4571 0.2063 -0.0451 0.223 Uiso 1 1 calc R . .
H15U H 0.4852 0.1619 -0.0164 0.223 Uiso 1 1 calc R . .
C160 C 0.132(5) 0.100(3) 0.222(3) 0.86(7) Uani 1 1 d . . .
C161 C 0.1410(8) 0.1169(8) 0.1753(9) 0.163(8) Uani 1 1 d . . .
C162 C 0.094(2) 0.1504(11) 0.1560(17) 0.52(5) Uani 1 1 d . . .
C163 C 0.4370(8) -0.2374(8) 0.2515(11) 0.201(12) Uani 1 1 d . . .
C164 C 0.4667(9) -0.2229(7) 0.2977(9) 0.149(8) Uani 1 1 d . . .
C165 C 0.4353(14) -0.1975(8) 0.3251(9) 0.222(14) Uani 1 1 d . . .
C166 C 0.2588(6) 0.2250(6) 0.2808(6) 0.129(6) Uani 1 1 d . . .
C167 C 0.2389(7) 0.2067(8) 0.2425(7) 0.150(8) Uani 1 1 d . . .
C168 C 0.1924(6) 0.1973(10) 0.2312(9) 0.208(13) Uani 1 1 d . . .
C172 C 0.5659(7) -0.0342(6) 0.1922(6) 0.140(3) Uani 1 1 d D . .
H17A H 0.5993 -0.0180 0.1946 0.210 Uiso 1 1 calc R . .
H17B H 0.5522 -0.0460 0.1603 0.210 Uiso 1 1 calc R . .
H17C H 0.5717 -0.0605 0.2141 0.210 Uiso 1 1 calc R . .
C173 C 0.5248(8) 0.0008(7) 0.2042(5) 0.140(3) Uani 1 1 d D . .
C174 C 0.5442(7) 0.0247(6) 0.2392(6) 0.140(3) Uani 1 1 d D . .
H17D H 0.5278 0.0556 0.2356 0.210 Uiso 1 1 calc R . .
H17E H 0.5821 0.0280 0.2428 0.210 Uiso 1 1 calc R . .
H17F H 0.5382 0.0093 0.2668 0.210 Uiso 1 1 calc R . .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ga1 O19 94.4(2) . .
O1 Ga1 O20 177.2(2) . .
O19 Ga1 O20 87.45(19) . .
O1 Ga1 O2 85.0(2) . .
O19 Ga1 O2 177.1(2) . .
O20 Ga1 O2 93.31(19) . .
O1 Ga1 O38 90.1(2) . .
O19 Ga1 O38 93.1(2) . .
O20 Ga1 O38 87.7(2) . .
O2 Ga1 O38 89.8(2) . .
O1 Ga1 O37 93.5(2) . .
O19 Ga1 O37 92.6(2) . .
O20 Ga1 O37 88.5(2) . .
O2 Ga1 O37 84.6(2) . .
O38 Ga1 O37 173.1(2) . .
O25 Ga2 O21 94.64(19) . .
O25 Ga2 O40 90.6(2) . .
O21 Ga2 O40 93.3(2) . .
O25 Ga2 O20 178.1(2) . .
O21 Ga2 O20 87.01(19) . .
O40 Ga2 O20 90.2(2) . .
O25 Ga2 O26 85.1(2) . .
O21 Ga2 O26 176.9(2) . .
O40 Ga2 O26 89.8(2) . .
O20 Ga2 O26 93.21(19) . .
O25 Ga2 O39 92.0(2) . .
O21 Ga2 O39 93.3(2) . .
O40 Ga2 O39 172.7(2) . .
O20 Ga2 O39 87.0(2) . .
O26 Ga2 O39 83.6(2) . .
O41 Ga3 O2 91.0(2) . .
O41 Ga3 O26 90.0(2) . .
O2 Ga3 O26 97.2(2) . .
O41 Ga3 O42 179.0(2) . .
O2 Ga3 O42 88.6(2) . .
O26 Ga3 O42 89.2(2) . .
O41 Ga3 O3 92.8(2) . .
O2 Ga3 O3 86.40(19) . .
O26 Ga3 O3 175.4(2) . .
O42 Ga3 O3 88.1(2) . .
O41 Ga3 O27 92.8(2) . .
O2 Ga3 O27 174.9(2) . .
O26 Ga3 O27 86.35(19) . .
O42 Ga3 O27 87.7(2) . .
O3 Ga3 O27 89.89(19) . .
O43 Ga4 O28 95.5(2) . .
O43 Ga4 O29 91.5(2) . .
O28 Ga4 O29 86.2(2) . .
O43 Ga4 O5 91.3(2) . .
O28 Ga4 O5 173.0(2) . .
O29 Ga4 O5 95.4(2) . .
O43 Ga4 O4 90.7(2) . .
O28 Ga4 O4 91.72(19) . .
O29 Ga4 O4 177.1(2) . .
O5 Ga4 O4 86.48(19) . .
O43 Ga4 O44 177.7(2) . .
O28 Ga4 O44 86.8(2) . .
O29 Ga4 O44 88.7(2) . .
O5 Ga4 O44 86.4(2) . .
O4 Ga4 O44 89.2(2) . .
O30 Ga5 O13 94.3(2) . .
O30 Ga5 O14 174.9(2) . .
O13 Ga5 O14 87.0(2) . .
O30 Ga5 O29 85.9(2) . .
O13 Ga5 O29 175.7(2) . .
O14 Ga5 O29 93.13(19) . .
O30 Ga5 O46 90.5(2) . .
O13 Ga5 O46 95.6(2) . .
O14 Ga5 O46 84.5(2) . .
O29 Ga5 O46 88.7(2) . .
O30 Ga5 O45 94.1(2) . .
O13 Ga5 O45 90.4(2) . .
O14 Ga5 O45 90.8(2) . .
O29 Ga5 O45 85.2(3) . .
O46 Ga5 O45 172.1(3) . .
O15 Ga6 O6 93.6(2) . .
O15 Ga6 O14 87.40(19) . .
O6 Ga6 O14 175.1(2) . .
O15 Ga6 O5 178.6(2) . .
O6 Ga6 O5 85.24(19) . .
O14 Ga6 O5 93.65(19) . .
O15 Ga6 O47 94.7(2) . .
O6 Ga6 O47 94.1(2) . .
O14 Ga6 O47 90.6(2) . .
O5 Ga6 O47 86.3(2) . .
O15 Ga6 O48 93.3(2) . .
O6 Ga6 O48 91.4(2) . .
O14 Ga6 O48 83.7(2) . .
O5 Ga6 O48 85.9(2) . .
O47 Ga6 O48 170.0(2) . .
C3 O1 Ga1 111.6(4) . .
C4 O2 Ga3 108.1(4) . .
C4 O2 Ga1 106.1(4) . .
Ga3 O2 Ga1 140.6(3) . .
C5 O3 Ga3 108.7(4) . .
C15 O4 Ga4 109.5(4) . .
C16 O5 Ga4 107.3(4) . .
C16 O5 Ga6 107.1(4) . .
Ga4 O5 Ga6 142.9(3) . .
C17 O6 Ga6 111.4(4) . .
C51 O13 Ga5 110.4(4) . .
C52 O14 Ga5 105.8(4) . .
C52 O14 Ga6 105.6(4) . .
Ga5 O14 Ga6 145.2(3) . .
C53 O15 Ga6 109.6(4) . .
C75 O19 Ga1 109.5(4) . .
C76 O20 Ga2 106.6(4) . .
C76 O20 Ga1 105.2(4) . .
Ga2 O20 Ga1 147.5(3) . .
C77 O21 Ga2 110.0(4) . .
C99 O25 Ga2 110.9(4) . .
C100 O26 Ga3 107.8(4) . .
C100 O26 Ga2 106.2(4) . .
Ga3 O26 Ga2 140.2(3) . .
C101 O27 Ga3 109.4(4) . .
C111 O28 Ga4 109.5(4) . .
C112 O29 Ga4 107.5(4) . .
C112 O29 Ga5 107.5(4) . .
Ga4 O29 Ga5 144.8(3) . .
C113 O30 Ga5 111.0(4) . .
C6 C1 C2 124.1(6) . .
C3 C2 C1 115.9(6) . .
C3 C2 C43 120.8(6) . .
C1 C2 C43 123.3(6) . .
C4 C3 O1 116.6(6) . .
C4 C3 C2 120.9(6) . .
O1 C3 C2 122.4(6) . .
C5 C4 C3 122.0(6) . .
C5 C4 O2 119.7(6) . .
C3 C4 O2 118.2(6) . .
C4 C5 O3 117.0(6) . .
C4 C5 C6 119.9(6) . .
O3 C5 C6 123.0(6) . .
C104 C5A C6A 109(3) . .
C1 C6 C5 117.1(6) . .
C1 C6 C7 123.1(6) . .
C5 C6 C7 119.8(6) . .
C107 C6A C5A 145(4) . .
C14 C7 C8 113.4(5) . .
C14 C7 C6 109.2(5) . .
C8 C7 C6 113.0(5) . .
C7 C8 C9 112.6(5) . .
C10 C9 C8 112.9(6) . .
C9 C10 C11 115.1(7) . .
C12 C11 C10 115.4(9) . .
C18 C13 C14 123.6(6) . .
C15 C14 C13 117.1(6) . .
C15 C14 C7 119.8(6) . .
C13 C14 C7 123.0(6) . .
C16 C15 O4 116.7(6) . .
C16 C15 C14 119.6(6) . .
O4 C15 C14 123.7(6) . .
C15 C16 C17 123.2(6) . .
C15 C16 O5 120.0(6) . .
C17 C16 O5 116.7(6) . .
O6 C17 C16 117.7(6) . .
O6 C17 C18 124.2(6) . .
C16 C17 C18 118.1(6) . .
C13 C18 C17 118.3(6) . .
C13 C18 C19 123.0(6) . .
C17 C18 C19 118.8(6) . .
C26 C19 C20 113.1(6) . .
C26 C19 C18 110.8(5) . .
C20 C19 C18 113.9(5) . .
C21 C20 C19 113.0(6) . .
C22 C21 C20 116.5(8) . .
C23 C22 C21 134.7(15) . .
C22 C23 C24 127.0(19) . .
C30 C25 C26 122.6(7) . .
C27 C26 C25 116.1(6) . .
C27 C26 C19 122.0(6) . .
C25 C26 C19 121.8(6) . .
C28 C27 O7 114.5(6) . .
C28 C27 C26 122.5(6) . .
O7 C27 C26 123.0(6) . .
O8 C28 C27 121.0(6) . .
O8 C28 C29 118.9(6) . .
C27 C28 C29 120.1(6) . .
O9 C29 C30 120.5(7) . .
O9 C29 C28 119.8(7) . .
C30 C29 C28 119.6(7) . .
C29 C30 C25 118.9(6) . .
C29 C30 C31 120.7(6) . .
C25 C30 C31 120.4(6) . .
C32 C31 C38 114.3(6) . .
C32 C31 C30 112.5(6) . .
C38 C31 C30 110.7(6) . .
C31 C32 C33 113.5(6) . .
C34 C33 C32 115.3(7) . .
C33 C34 C35 112.4(7) . .
C36 C35 C34 115.0(8) . .
C42 C37 C38 124.2(7) . .
C39 C38 C37 116.8(6) . .
C39 C38 C31 120.4(6) . .
C37 C38 C31 122.8(6) . .
O10 C39 C38 121.4(7) . .
O10 C39 C40 118.3(7) . .
C38 C39 C40 120.4(7) . .
O11 C40 C39 119.0(7) . .
O11 C40 C41 120.5(7) . .
C39 C40 C41 120.5(7) . .
C42 C41 O12 123.5(7) . .
C42 C41 C40 121.3(6) . .
O12 C41 C40 115.1(6) . .
C140 C41A C42A 115(2) . .
C41 C42 C37 116.8(7) . .
C41 C42 C43 119.6(6) . .
C37 C42 C43 123.6(6) . .
C43A C42A C41A 118(3) . .
C42 C43 C44 113.0(6) . .
C42 C43 C2 110.6(5) . .
C44 C43 C2 112.5(6) . .
C142 C43A C42A 111(2) . .
C45 C44 C43 114.2(6) . .
C44 C45 C46 113.0(6) . .
C45 C46 C47 113.2(7) . .
C48 C47 C46 113.1(8) . .
C54 C49 C50 124.2(6) . .
C49 C50 C51 118.2(6) . .
C49 C50 C91 122.6(6) . .
C51 C50 C91 119.2(6) . .
O13 C51 C52 117.1(6) . .
O13 C51 C50 124.1(6) . .
C52 C51 C50 118.7(6) . .
C51 C52 C53 122.6(7) . .
C51 C52 O14 118.9(6) . .
C53 C52 O14 118.5(6) . .
O15 C53 C52 117.7(6) . .
O15 C53 C54 122.5(6) . .
C52 C53 C54 119.8(6) . .
C49 C54 C53 116.4(6) . .
C49 C54 C55 123.3(6) . .
C53 C54 C55 120.3(6) . .
C54 C55 C56 112.9(6) . .
C54 C55 C62 110.4(5) . .
C56 C55 C62 114.2(6) . .
C57 C56 C55 112.6(7) . .
C56 C57 C58 111.6(8) . .
C57 C58 C59 110.9(10) . .
C60 C59 C58 109.8(15) . .
C66 C61 C62 124.4(6) . .
C63 C62 C61 117.4(6) . .
C63 C62 C55 121.0(6) . .
C61 C62 C55 121.5(6) . .
O16 C63 C62 124.3(6) . .
O16 C63 C64 114.6(6) . .
C62 C63 C64 121.1(6) . .
O17 C64 C65 120.8(6) . .
O17 C64 C63 118.8(6) . .
C65 C64 C63 120.4(6) . .
O18 C65 C64 115.7(6) . .
O18 C65 C66 124.5(6) . .
C64 C65 C66 119.8(6) . .
C61 C66 C65 116.9(6) . .
C61 C66 C67 123.8(6) . .
C65 C66 C67 119.2(6) . .
C66 C67 C68 112.3(5) . .
C66 C67 C74 111.5(5) . .
C68 C67 C74 111.3(5) . .
C67 C68 C69 115.9(6) . .
C70 C69 C68 113.9(7) . .
C69 C70 C71 115.6(8) . .
C70 C71 C72 113.9(9) . .
C78 C73 C74 122.2(6) . .
C77 C74 C73 118.0(6) 3_655 .
C77 C74 C67 119.8(6) 3_655 .
C73 C74 C67 122.1(6) . .
O19 C75 C78 122.4(6) . 3_655
O19 C75 C76 117.6(6) . .
C78 C75 C76 119.9(6) 3_655 .
O20 C76 C75 119.6(6) . .
O20 C76 C77 118.5(6) . .
C75 C76 C77 121.8(6) . .
O21 C77 C76 117.1(6) . .
O21 C77 C74 123.7(6) . 3_655
C76 C77 C74 119.2(6) . 3_655
C75 C78 C73 118.8(6) 3_655 .
C75 C78 C79 120.4(6) 3_655 .
C73 C78 C79 120.7(6) . .
C80 C79 C86 114.3(6) . .
C80 C79 C78 112.4(6) . .
C86 C79 C78 110.4(5) . .
C79 C80 C81 113.4(6) . .
C82 C81 C80 112.1(7) . .
C83 C82 C81 115.0(9) . .
C84 C83 C82 114.1(11) . .
C90 C85 C86 123.0(6) . .
C87 C86 C85 116.9(6) . .
C87 C86 C79 121.5(6) . .
C85 C86 C79 121.6(6) . .
O22 C87 C86 123.3(7) . .
O22 C87 C88 115.6(6) . .
C86 C87 C88 121.0(7) . .
O23 C88 C87 120.7(7) . .
O23 C88 C89 119.7(7) . .
C87 C88 C89 119.7(7) . .
C90 C89 O24 124.6(7) . .
C90 C89 C88 121.2(7) . .
O24 C89 C88 114.2(6) . .
C89 C90 C85 118.2(7) . .
C89 C90 C91 121.6(7) . .
C85 C90 C91 120.2(6) . .
C92 C91 C50 113.8(6) . .
C92 C91 C90 113.3(6) . .
C50 C91 C90 108.3(5) . .
C93 C92 C91 113.3(7) . .
C92 C93 C94 114.4(9) . .
C95 C94 C93 126.3(15) . .
C94 C95 C96 118(2) . .
C98 C97 C102 123.2(6) . .
C97 C98 C99 117.4(6) . .
C97 C98 C139 122.7(6) . .
C99 C98 C139 119.9(6) . .
C100 C99 O25 117.8(6) . .
C100 C99 C98 119.9(6) . .
O25 C99 C98 122.3(6) . .
C99 C100 O26 117.9(6) . .
C99 C100 C101 121.7(6) . .
O26 C100 C101 120.3(6) . .
C102 C101 O27 123.8(6) . .
C102 C101 C100 120.3(6) . .
O27 C101 C100 116.0(6) . .
C101 C102 C97 117.3(6) . .
C101 C102 C103 121.1(6) . .
C97 C102 C103 121.5(6) . .
C110 C103 C102 110.7(6) . .
C110 C103 C104 114.7(6) . .
C102 C103 C104 112.6(6) . .
C5A C104 C105 89.4(17) . .
C5A C104 C103 114.9(14) . .
C105 C104 C103 114.7(8) . .
C104 C105 C106 112.7(12) . .
C105 C106 C107 118.3(17) . .
C6A C107 C106 93(2) . .
C6A C107 C108 153(3) . .
C106 C107 C108 114(2) . .
C110 C109 C114 124.5(6) . .
C109 C110 C111 116.9(7) . .
C109 C110 C103 124.2(6) . .
C111 C110 C103 118.7(6) . .
O28 C111 C112 116.8(6) . .
O28 C111 C110 124.5(6) . .
C112 C111 C110 118.6(6) . .
C113 C112 O29 117.8(7) . .
C113 C112 C111 123.1(6) . .
O29 C112 C111 119.1(7) . .
C112 C113 O30 117.5(6) . .
C112 C113 C114 118.7(6) . .
O30 C113 C114 123.7(6) . .
C109 C114 C113 118.1(6) . .
C109 C114 C115 124.2(6) . .
C113 C114 C115 117.6(6) . .
C116 C115 C122 112.2(6) . .
C116 C115 C114 115.7(6) . .
C122 C115 C114 109.8(5) . .
C115 C116 C117 113.0(7) . .
C118 C117 C116 115.4(8) . .
C117 C118 C119 112.6(8) . .
C120 C119 C118 110.9(10) . .
C126 C121 C122 123.0(7) . .
C123 C122 C121 115.7(7) . .
C123 C122 C115 122.9(7) . .
C121 C122 C115 121.4(6) . .
C124 C123 C122 123.2(7) . .
C124 C123 O31 114.9(7) . .
C122 C123 O31 121.9(7) . .
C123 C124 O32 121.4(7) . .
C123 C124 C125 120.2(7) . .
O32 C124 C125 118.4(7) . .
O33 C125 C126 121.1(7) . .
O33 C125 C124 119.9(7) . .
C126 C125 C124 119.0(7) . .
C121 C126 C125 118.8(7) . .
C121 C126 C127 121.2(7) . .
C125 C126 C127 120.0(7) . .
C128 C127 C126 113.3(6) . .
C128 C127 C134 112.9(6) . .
C126 C127 C134 111.2(6) . .
C127 C128 C129 112.6(7) . .
C130 C129 C128 114.2(9) . .
C131 C130 C129 117.0(12) . .
C130 C131 C132 117.6(15) . .
C134 C133 C138 122.7(7) . .
C133 C134 C135 118.1(7) . .
C133 C134 C127 123.1(6) . .
C135 C134 C127 118.8(7) . .
O34 C135 C134 121.2(7) . .
O34 C135 C136 118.9(7) . .
C134 C135 C136 119.9(7) . .
O35 C136 C137 120.8(6) . .
O35 C136 C135 119.2(7) . .
C137 C136 C135 120.1(7) . .
C138 C137 C136 120.7(7) . .
C138 C137 O36 124.3(7) . .
C136 C137 O36 115.1(6) . .
C137 C138 C133 118.6(7) . .
C137 C138 C139 119.3(6) . .
C133 C138 C139 122.1(6) . .
C140 C139 C98 113.0(6) . .
C140 C139 C138 113.1(6) . .
C98 C139 C138 109.9(5) . .
C41A C140 C141 92.7(15) . .
C41A C140 C139 116.6(13) . .
C141 C140 C139 114.1(8) . .
C140 C141 C142 121.9(12) . .
C143 C142 C43A 103(2) . .
C143 C142 C141 116.7(17) . .
C43A C142 C141 112(2) . .
C142 C143 C144 118(2) . .
O51 C146 C147 123.5(11) . .
O51 C146 C145 119.6(10) . .
C147 C146 C145 116.8(11) . .
O52 C149 C148 124.0(11) . .
O52 C149 C150 120.3(11) . .
C148 C149 C150 115.3(12) . .
O53 C152 C153 121.1(9) . .
O53 C152 C151 118.8(9) . .
C153 C152 C151 120.0(9) . .
O54 C155 C156 122.5(9) . .
O54 C155 C154 119.8(10) . .
C156 C155 C154 117.6(10) . .
O55 C158 C157 122.8(11) . .
O55 C158 C159 122.3(13) . .
C157 C158 C159 114.8(12) . .
O56 C161 C160 130(5) . .
O56 C161 C162 127(3) . .
C160 C161 C162 104(5) . .
O57 C164 C163 123(2) . .
O57 C164 C165 122(3) . .
C163 C164 C165 115(2) . .
C168 C167 O59 123.3(18) . .
C168 C167 C166 120.1(18) . .
O59 C167 C166 116.3(17) . .
C174 C173 O69 142(2) . .
C174 C173 C172 112.4(18) . .
O69 C173 C172 102.6(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 O1 1.903(5) .
Ga1 O19 1.910(5) .
Ga1 O20 2.002(4) .
Ga1 O2 2.011(5) .
Ga1 O38 2.014(6) .
Ga1 O37 2.030(6) .
Ga2 O25 1.893(4) .
Ga2 O21 1.907(5) .
Ga2 O40 1.978(6) .
Ga2 O20 1.985(4) .
Ga2 O26 2.013(5) .
Ga2 O39 2.059(5) .
Ga3 O41 1.916(7) .
Ga3 O2 1.945(5) .
Ga3 O26 1.969(5) .
Ga3 O42 1.982(6) .
Ga3 O3 1.983(5) .
Ga3 O27 1.992(5) .
Ga4 O43 1.938(5) .
Ga4 O28 1.958(5) .
Ga4 O29 1.963(5) .
Ga4 O5 1.973(5) .
Ga4 O4 1.974(5) .
Ga4 O44 2.021(5) .
Ga5 O30 1.895(5) .
Ga5 O13 1.897(5) .
Ga5 O14 1.984(5) .
Ga5 O29 1.992(5) .
Ga5 O46 2.049(6) .
Ga5 O45 2.057(6) .
Ga6 O15 1.902(4) .
Ga6 O6 1.907(4) .
Ga6 O14 1.994(5) .
Ga6 O5 1.995(5) .
Ga6 O47 2.009(6) .
Ga6 O48 2.103(5) .
O1 C3 1.384(8) .
O2 C4 1.408(8) .
O3 C5 1.397(8) .
O4 C15 1.386(8) .
O5 C16 1.397(8) .
O6 C17 1.341(8) .
O7 C27 1.390(8) .
O8 C28 1.373(8) .
O9 C29 1.362(9) .
O10 C39 1.381(9) .
O11 C40 1.360(9) .
O12 C41 1.385(8) .
O13 C51 1.372(8) .
O14 C52 1.396(8) .
O15 C53 1.376(8) .
O16 C63 1.376(8) .
O17 C64 1.369(8) .
O18 C65 1.363(8) .
O19 C75 1.367(8) .
O20 C76 1.381(8) .
O21 C77 1.372(8) .
O22 C87 1.374(8) .
O23 C88 1.364(9) .
O24 C89 1.389(9) .
O25 C99 1.370(8) .
O26 C100 1.386(8) .
O27 C101 1.387(8) .
O28 C111 1.365(8) .
O29 C112 1.383(8) .
O30 C113 1.374(8) .
O31 C123 1.411(9) .
O32 C124 1.372(9) .
O33 C125 1.361(9) .
O34 C135 1.376(9) .
O35 C136 1.374(8) .
O36 C137 1.379(8) .
O51 C146 1.233(12) .
O52 C149 1.284(13) .
O53 C152 1.239(11) .
O54 C155 1.210(11) .
O55 C158 1.219(12) .
O56 C161 1.31(2) .
O57 C164 1.26(2) .
O59 C167 1.219(16) .
O69 C173 1.298(18) .
C1 C6 1.367(9) .
C1 C2 1.403(9) .
C2 C3 1.392(9) .
C2 C43 1.536(9) .
C3 C4 1.358(10) .
C4 C5 1.355(10) .
C5 C6 1.404(9) .
C5A C104 1.39(3) .
C5A C6A 1.541(18) .
C6 C7 1.540(9) .
C6A C107 1.17(4) .
C7 C14 1.518(9) .
C7 C8 1.521(8) .
C8 C9 1.546(10) .
C9 C10 1.501(9) .
C10 C11 1.516(12) .
C11 C12 1.484(12) .
C13 C18 1.394(9) .
C13 C14 1.403(9) .
C14 C15 1.390(9) .
C15 C16 1.383(10) .
C16 C17 1.392(9) .
C17 C18 1.400(9) .
C18 C19 1.542(9) .
C19 C26 1.488(10) .
C19 C20 1.538(8) .
C20 C21 1.494(10) .
C21 C22 1.485(11) .
C22 C23 1.152(19) .
C23 C24 1.555(13) .
C25 C30 1.402(10) .
C25 C26 1.421(9) .
C26 C27 1.400(10) .
C27 C28 1.379(10) .
C28 C29 1.414(10) .
C29 C30 1.393(10) .
C30 C31 1.547(10) .
C31 C32 1.513(9) .
C31 C38 1.530(10) .
C32 C33 1.534(10) .
C33 C34 1.515(10) .
C34 C35 1.522(11) .
C35 C36 1.492(11) .
C37 C42 1.385(10) .
C37 C38 1.412(10) .
C38 C39 1.390(10) .
C39 C40 1.394(10) .
C40 C41 1.396(11) .
C41 C42 1.382(10) .
C41A C140 1.37(3) .
C41A C42A 1.485(17) .
C42 C43 1.528(10) .
C42A C43A 1.45(5) .
C43 C44 1.529(8) .
C43A C142 1.449(17) .
C44 C45 1.503(10) .
C45 C46 1.515(9) .
C46 C47 1.545(12) .
C47 C48 1.513(11) .
C49 C54 1.386(10) .
C49 C50 1.387(10) .
C50 C51 1.392(10) .
C50 C91 1.544(9) .
C51 C52 1.373(10) .
C52 C53 1.387(10) .
C53 C54 1.403(10) .
C54 C55 1.512(9) .
C55 C56 1.532(9) .
C55 C62 1.535(9) .
C56 C57 1.512(11) .
C57 C58 1.531(11) .
C58 C59 1.588(17) .
C59 C60 1.545(16) .
C61 C66 1.377(9) .
C61 C62 1.412(9) .
C62 C63 1.383(9) .
C63 C64 1.404(10) .
C64 C65 1.402(10) .
C65 C66 1.436(9) .
C66 C67 1.507(9) .
C67 C68 1.512(8) .
C67 C74 1.531(9) .
C68 C69 1.546(10) .
C69 C70 1.485(10) .
C70 C71 1.497(12) .
C71 C72 1.516(11) .
C73 C78 1.394(9) .
C73 C74 1.409(9) .
C74 C77 1.395(9) 3_655
C75 C78 1.371(9) 3_655
C75 C76 1.388(9) .
C76 C77 1.394(9) .
C77 C74 1.395(9) 3_655
C78 C75 1.371(9) 3_655
C78 C79 1.545(9) .
C79 C80 1.516(9) .
C79 C86 1.532(9) .
C80 C81 1.522(11) .
C81 C82 1.506(10) .
C82 C83 1.497(14) .
C83 C84 1.480(13) .
C85 C90 1.379(10) .
C85 C86 1.413(10) .
C86 C87 1.390(10) .
C87 C88 1.391(11) .
C88 C89 1.394(11) .
C89 C90 1.371(10) .
C90 C91 1.559(10) .
C91 C92 1.519(9) .
C92 C93 1.505(11) .
C93 C94 1.520(13) .
C94 C95 1.33(2) .
C95 C96 1.574(14) .
C97 C98 1.387(9) .
C97 C102 1.411(10) .
C98 C99 1.424(9) .
C98 C139 1.531(9) .
C99 C100 1.355(10) .
C100 C101 1.403(10) .
C101 C102 1.383(10) .
C102 C103 1.526(10) .
C103 C110 1.508(10) .
C103 C104 1.551(9) .
C104 C105 1.458(14) .
C105 C106 1.523(14) .
C106 C107 1.52(3) .
C107 C108 1.547(16) .
C109 C110 1.376(10) .
C109 C114 1.376(10) .
C110 C111 1.409(10) .
C111 C112 1.389(10) .
C112 C113 1.370(10) .
C113 C114 1.392(10) .
C114 C115 1.539(10) .
C115 C116 1.515(9) .
C115 C122 1.522(10) .
C116 C117 1.537(11) .
C117 C118 1.494(9) .
C118 C119 1.539(13) .
C119 C120 1.513(12) .
C121 C126 1.369(11) .
C121 C122 1.420(10) .
C122 C123 1.381(10) .
C123 C124 1.351(11) .
C124 C125 1.410(10) .
C125 C126 1.398(11) .
C126 C127 1.529(10) .
C127 C128 1.513(9) .
C127 C134 1.542(10) .
C128 C129 1.549(12) .
C129 C130 1.492(12) .
C130 C131 1.42(2) .
C131 C132 1.510(15) .
C133 C134 1.378(10) .
C133 C138 1.388(10) .
C134 C135 1.396(10) .
C135 C136 1.407(10) .
C136 C137 1.378(10) .
C137 C138 1.378(10) .
C138 C139 1.558(10) .
C139 C140 1.526(9) .
C140 C141 1.464(14) .
C141 C142 1.483(15) .
C142 C143 1.44(3) .
C143 C144 1.478(17) .
C145 C146 1.492(16) .
C146 C147 1.436(15) .
C148 C149 1.425(18) .
C149 C150 1.500(16) .
C151 C152 1.506(13) .
C152 C153 1.446(13) .
C154 C155 1.542(16) .
C155 C156 1.500(14) .
C157 C158 1.469(17) .
C158 C159 1.474(17) .
C160 C161 1.53(5) .
C161 C162 1.55(3) .
C163 C164 1.45(3) .
C164 C165 1.49(3) .
C166 C167 1.24(2) .
C167 C168 1.21(2) .
C172 C173 1.58(2) .
C173 C174 1.24(2) .
